SimDOCK: A Ligand Transposition Server



This server allows rapid selection of ligands fitting the active site of the submitted protein by superposition of its three-dimensional structure with those of known complexes of protein/ligands of the family.


 
Enter a coordinate file (in PDB format) of the core domain of a protein kinase:


      Example: my1stc.pdb

OR

Enter the 4 letters PDB code of a protein:     
 
 
 
See an example on Cdk4 kinase protein

 
 
 


 
 
List of protein families :                     
1-deoxy-D-xylulose 5-phosphate reductoisomerase
2Fe-2S iron-sulfur cluster binding domain
2OG-Fe(II) oxygenase superfamily
3'5'-cyclic nucleotide phosphodiesterase
3-beta hydroxysteroid dehydrogenase/isomerase family
3-dehydroquinate synthase
3-hydroxyacyl-CoA dehydrogenase, C-terminal domain
3-hydroxyacyl-CoA dehydrogenase, NAD binding domain
4Fe-4S iron sulfur cluster binding proteins, NifH/frxC family
7 transmembrane receptor (rhodopsin family)
7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase (HPPK)
ABC transporter
ADP-ribosyl cyclase
ADP-ribosylation factor family
AICARFT/IMPCHase bienzyme
AMP-binding enzyme
ATP
ATP synthase alpha/beta chain, C terminal domain
ATP synthase alpha/beta family, nucleotide-binding domain
ATP-grasp domain
ATP-sulfurylase
ATPase family associated with various cellular activities (AAA)
ATPase family associated with various cellular activities (AAA)
ATPase family associated with various cellular activities (AAA)
Acetyltransferase (GNAT) family
Aconitase C-terminal domain
Aconitase family (aconitate hydratase)
Actin
Acyl-CoA dehydrogenase, C-terminal domain
Acyl-CoA dehydrogenase, N-terminal domain
Acyl-CoA dehydrogenase, middle domain
Adenosine/AMP deaminase
Adenosylmethionine decarboxylase
Adenylate and Guanylate cyclase catalytic domain
Adenylate kinase
Adenylate kinase, active site lid
Adenylosuccinate synthetase
Alanine racemase, C-terminal domain
Alanine racemase, N-terminal domain
Aldehyde dehydrogenase family
Aldehyde oxidase and xanthine dehydrogenase, molybdopterin binding domain
Aldo/keto reductase family
Aldose 1-epimerase
Alpha amylase, C-terminal all-beta domain
Alpha amylase, catalytic domain
Amidohydrolase family
Amino acid kinase family
Aminotransferase class I and II
Aminotransferase class IV
Aminotransferase class-III
Aminotransferase class-V
Angiotensin-converting enzyme
Animal haem peroxidase
Apocytochrome F, C-terminal
Apyrase
Arginase family
Arginosuccinate synthase
Asparaginase
Asparagine synthase
Aspartate carbamoyltransferase regulatory chain, allosteric domain
Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain
Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain
Assemblin (Peptidase family S21)
Auxin binding protein
Avidin family
B12 binding domain
Bacterial extracellular solute-binding protein
Bacterial-like globin
Bacteriochlorophyll A protein
Bacteriorhodopsin
Beta galactosidase small chain, C terminal domain
Beta galactosidase small chain, N terminal domain
Beta-ketoacyl synthase, N-terminal domain
Beta-lactamase
Biopterin-dependent aromatic amino acid hydroxylase
C-5 cytosine-specific DNA methylase
C-type lysozyme/alpha-lactalbumin family
CO dehydrogenase/acetyl-CoA synthase complex beta subunit
CRAL/TRIO domain
Cadherin cytoplasmic region
Cadherin domain
Calcineurin-like phosphoesterase
Carbamoyl-phosphate synthase L chain, ATP binding domain
Carbohydrate binding domain
Carbohydrate binding domain (family 15)
Carbohydrate binding module (family 6)
Carbohydrate phosphorylase
Carboxyl transferase domain
Carboxylesterase
Caspase domain
Catalase
Catechol dioxygenase N terminus
Cation-independent mannose-6-phosphate receptor repeat
Cellulase (glycosyl hydrolase family 5)
Chalcone and stilbene synthases, C-terminal domain
Chalcone and stilbene synthases, N-terminal domain
Chlorophyll A-B binding protein
Chorismate mutase type I
Citrate synthase
Class I Histocompatibility antigen, domains alpha 1 and 2
Class II histocompatibility antigen, alpha domain
Class II histocompatibility antigen, beta domain
Class III cytochrome C family
CoA-ligase
CoA-transferase family III
CobQ/CobB/MinD/ParA nucleotide binding domain
Conserved region in glutamate synthase
Copper amine oxidase, enzyme domain
Copper binding proteins, plastocyanin/azurin family
Copper type II ascorbate-dependent monooxygenase, C-terminal domain
Copper type II ascorbate-dependent monooxygenase, N-terminal domain
Cutinase
Cyclic nucleotide-binding domain
Cyclin, N-terminal domain
Cyclophilin type peptidyl-prolyl cis-trans isomerase
Cys/Met metabolism PLP-dependent enzyme
Cystine-knot domain
Cytidine and deoxycytidylate deaminase zinc-binding region
Cytidylyltransferase
Cytochrome C and Quinol oxidase polypeptide I
Cytochrome C'
Cytochrome C1 family
Cytochrome D1 heme domain
Cytochrome P450
Cytochrome b(C-terminal)/b6/petD
Cytochrome b(N-terminal)/b6/petB
Cytochrome b5-like Heme/Steroid binding domain
Cytochrome c
Cytochrome c oxidase subunit III
Cytochrome c oxidase subunit VIa
Cytochrome c552
D-ala D-ala ligase C-terminus
D-ala D-ala ligase N-terminus
D-isomer specific 2-hydroxyacid dehydrogenase, NAD binding domain
D-mannose binding lectin
DAHP synthetase I family
DNA polymerase family A
DNA topoisomerase
DegT/DnrJ/EryC1/StrS aminotransferase family
Dehydrogenase E1 component
Delta-aminolevulinic acid dehydratase
Deoxynucleoside kinase
Di-haem cytochrome c peroxidase
Dihydrodipicolinate reductase, C-terminus
Dihydrodipicolinate synthetase family
Dihydrofolate reductase
Dihydroneopterin aldolase
Dihydroorotate dehydrogenase
Dioxygenase
Dipeptidyl peptidase IV (DPP IV) N-terminal region
EPSP synthase (3-phosphoshikimate 1-carboxyvinyltransferase)
Ecotin
Electron transfer flavoprotein beta subunit
Endonuclease/Exonuclease/phosphatase family
Enolase, C-terminal TIM barrel domain
Enolase, N-terminal domain
Enoyl-CoA hydratase/isomerase family
Envelope glycoprotein GP120
Eukaryotic DNA topoisomerase I, DNA binding fragment
Eukaryotic DNA topoisomerase I, catalytic core
Eukaryotic aspartyl protease
Eukaryotic initiation factor 4E
Eukaryotic-type carbonic anhydrase
FAD binding domain
FAD binding domain
FAD binding domain
FAD binding domain
FAD binding domain in molybdopterin dehydrogenase
FAD binding domain of DNA photolyase
FAD dependent oxidoreductase
FAD linked oxidases, C-terminal domain
FGGY family of carbohydrate kinases, C-terminal domain
FGGY family of carbohydrate kinases, N-terminal domain
FKBP-type peptidyl-prolyl cis-trans isomerase
FMN-dependent dehydrogenase
Ferrochelatase
Fibroblast growth factor
Flavin containing amine oxidoreductase
Flavin reductase like domain
Flavivirus glycoprotein, central and dimerisation domains
Flavodoxin
Flavodoxin-like fold
Flavoprotein
Formamidopyrimidine-DNA glycosylase H2TH domain
Formamidopyrimidine-DNA glycosylase N-terminal domain
Formyl transferase
Fructose-1-6-bisphosphatase
Fumarate reductase respiratory complex, transmembrane subunit
Fumarate reductase subunit D
Furin-like cysteine rich region
G-protein alpha subunit
GDSL-like Lipase/Acylhydrolase
GHMP kinases putative ATP-binding protein
GMC oxidoreductase
GMC oxidoreductase
GXGXG motif
Galactoside-binding lectin
Galactosyltransferase
Globin
Glu/Leu/Phe/Val dehydrogenase, dimerisation domain
Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase
Glutamate synthase central domain
Glutamate/Leucine/Phenylalanine/Valine dehydrogenase
Glutamine amidotransferases class-II
Glutamine synthetase, catalytic domain
Glutathione S-transferase, C-terminal domain
Glutathione S-transferase, N-terminal domain
Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain
Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain
Glycine radical
Glycolipid 2-alpha-mannosyltransferase
Glycoprotein hormone
Glycosyl hydrolase family 1
Glycosyl hydrolase family 10
Glycosyl hydrolase family 14
Glycosyl hydrolase family 20, catalytic domain
Glycosyl hydrolase family 20, domain 2
Glycosyl hydrolase family 26
Glycosyl hydrolase family 3 C terminal domain
Glycosyl hydrolase family 3 N terminal domain
Glycosyl hydrolase family 47
Glycosyl hydrolase family 48
Glycosyl hydrolase family 53
Glycosyl hydrolase family 67 C-terminus
Glycosyl hydrolase family 67 N-terminus
Glycosyl hydrolase family 67 middle domain
Glycosyl hydrolase family 9
Glycosyl hydrolases family 11
Glycosyl hydrolases family 15
Glycosyl hydrolases family 16
Glycosyl hydrolases family 18
Glycosyl hydrolases family 2, TIM barrel domain
Glycosyl hydrolases family 2, sugar binding domain
Glycosyl hydrolases family 28
Glycosyl hydrolases family 38 C-terminal domain
Glycosyl hydrolases family 38 N-terminal domain
Glycosyl hydrolases family 6
Glycosyltransferase family 28 N-terminal domain
Glycosyltransferase family 43
Glycosyltransferase family 6
Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily
Gram-negative porin
Green fluorescent protein
HIT domain
Heat-labile enterotoxin beta chain
Hemagglutinin
Hemagglutinin esterase
Hemagglutinin-neuraminidase
Heme oxygenase
Hexokinase
Hexokinase
HhH-GPD superfamily base excision DNA repair protein
High potential iron-sulfur protein
Histidine acid phosphatase
Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
Hsp70 protein
Hydroxymethylglutaryl-coenzyme A reductase
IMP dehydrogenase / GMP reductase domain
IPT/TIG domain
Immunoglobulin C1-set domain
Immunoglobulin V-set domain
Immunoglobulin domain
Inosine-uridine preferring nucleoside hydrolase
Inositol monophosphatase family
Insulin/IGF/Relaxin family
Integrase core domain
Integrin, beta chain
Iridovirus major capsid protein
Iron only hydrogenase large subunit, C-terminal domain
Isocitrate/isopropylmalate dehydrogenase
Jacalin-like lectin domain
Kinesin motor domain
Kringle domain
LSM domain
LamB porin
Lectin C-type domain
Legume lectins alpha domain
Legume lectins beta domain
Ligand-binding domain of nuclear hormone receptor
Ligand-binding domain of nuclear hormone receptor
Ligand-gated ion channel
Lipase
Lipocalin / cytosolic fatty-acid binding protein family
Lyase
MGS-like domain
Macrophage migration inhibitory factor (MIF)
Major intrinsic protein
Mandelate racemase / muconate lactonizing enzyme, C-terminal domain
Mandelate racemase / muconate lactonizing enzyme, N-terminal domain
Matrixin
Met Apo-repressor, MetJ
Metallo-beta-lactamase superfamily
Methyl-coenzyme M reductase alpha subunit, C-terminal domain
Methyl-coenzyme M reductase alpha subunit, N-terminal domain
Methyl-coenzyme M reductase beta subunit, C-terminal domain
Methyl-coenzyme M reductase gamma subunit
Methylmalonyl-CoA mutase
Molybdopterin oxidoreductase
Molybdopterin oxidoreductase Fe4S4 domain
Molydopterin dinucleotide binding domain
Monooxygenase
Multicopper oxidase
Multicopper oxidase
Multicopper oxidase
Mur ligase family, catalytic domain
Mur ligase family, glutamate ligase domain
MutS domain V
Myo-inositol-1-phosphate synthase
Myosin head (motor domain)
Myristoyl-CoA
Myristoyl-CoA
NAD dependent epimerase/dehydratase family
NAD synthase
NAD(P) transhydrogenase beta subunit
NAD-dependent glycerol-3-phosphate dehydrogenase C-terminus
NADH
NUDIX domain
Neuraminidase
Nickel-dependent hydrogenase
Nitrate reductase gamma subunit
Nitric oxide synthase, oxygenase domain
Nitrite and sulphite reductase 4Fe-4S domain
Nitrite/Sulfite reductase ferredoxin-like half domain
Nitrogenase component 1 type Oxidoreductase
Nitrophorin
Nitroreductase family
Nuclear transport factor 2 (NTF2) domain
Nucleoside diphosphate kinase
Nucleotidyl transferase
O-methyltransferase
Oxidoreductase FAD-binding domain
Oxidoreductase NAD-binding domain
Oxidoreductase family, C-terminal alpha/beta domain
Oxidoreductase family, NAD-binding Rossmann fold
PAS domain
PH domain
PRC-barrel domain
PX domain
Palmitoyl protein thioesterase
Pancreatic ribonuclease
Pantoate-beta-alanine ligase
Papain family cysteine protease
Penicillin amidase
Penicillin binding protein transpeptidase domain
Peridinin-chlorophyll A binding protein
Periplasmic binding proteins and sugar binding domain of the LacI family
Peroxidase
Phage lysozyme
Phosphoenolpyruvate carboxykinase
Phosphofructokinase
Phosphoglucose isomerase
Phosphoglycerate kinase
Phosphoglycerate mutase family
Phospholipase A1
Phospholipase A2
Phosphoribosyl transferase domain
Phosphoribosyltransferase
Phosphorylase family
Phosphorylase family 2
Phosphotriesterase family
Photosynthetic reaction centre cytochrome C subunit
Photosynthetic reaction centre protein
Photosynthetic reaction centre, H-chain N-terminal region
Photosystem I psaA/psaB protein
Photosystem I reaction centre subunit III
Photosystem I reaction centre subunit IX / PsaJ
Photosystem I reaction centre subunit VIII
Photosystem I reaction centre subunit XI
Phycobilisome protein
Picornavirus coat protein (VP4)
Poly A polymerase regulatory subunit
Poly(A) polymerase central domain
Polyomavirus coat protein
Polypeptide deformylase
Polysaccharide lyase family 8, super-sandwich domain
Prenyltransferase and squalene oxidase repeat
Prismane/CO dehydrogenase family
Probable molybdopterin binding domain
Proline dehydrogenase
Prolyl oligopeptidase family
Prolyl oligopeptidase, N-terminal beta-propeller domain
Protease inhibitor/seed storage/LTP family
Protein kinase domain
Protein prenyltransferase alpha subunit repeat
Protein tyrosine kinase
Protein-tyrosine phosphatase
Pterin binding enzyme
Putative esterase
Pyridine nucleotide-disulphide oxidoreductase
Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain
Pyridoxal-dependent decarboxylase conserved domain
Pyridoxal-dependent decarboxylase, C-terminal sheet domain
Pyridoxal-dependent decarboxylase, pyridoxal binding domain
Pyridoxal-phosphate dependent enzyme
Pyridoxamine 5'-phosphate oxidase
Pyruvate formate lyase
Pyruvate kinase, barrel domain
QXW lectin repeat
Queuine tRNA-ribosyltransferase
RNA recognition motif. (a.k.a. RRM, RBD, or RNP domain)
Radical SAM superfamily
Ras family
Receptor L domain
Receptor family ligand binding region
Response regulator receiver domain
Retroviral aspartyl protease
Reverse transcriptase (RNA-dependent DNA polymerase)
Reverse transcriptase connection domain
Reverse transcriptase thumb domain
Riboflavin kinase / FAD synthetase
Ribonuclease T2 family
Ribosome inactivating protein
S-adenosyl-L-homocysteine hydrolase
S-adenosyl-L-homocysteine hydrolase, NAD binding domain
S-adenosylmethionine synthetase, N-terminal domain
S-adenosylmethionine synthetase, central domain
SET domain
SH2 domain
SH3 domain
SRP54-type protein, GTPase domain
Serine carboxypeptidase
Serine hydroxymethyltransferase
Serpin (serine protease inhibitor)
Serum albumin family
Shiga-like toxin beta subunit
Shikimate kinase
Sir2 family
Snake toxin
Staphylococcal nuclease homologue
Starch binding domain
Subtilase family
Sulfatase
Sulfotransferase domain
Sushi domain (SCR repeat)
TCP-1/cpn60 chaperonin family
Taurine catabolism dioxygenase TauD, TfdA family
Terpene synthase family, metal binding domain
Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P)-binding domain
Thermolysin metallopeptidase, alpha-helical domain
Thermolysin metallopeptidase, catalytic domain
Thiamine monophosphate synthase/TENI
Thiamine pyrophosphate enzyme, C-terminal TPP binding domain
Thiamine pyrophosphate enzyme, N-terminal TPP binding domain
Thiamine pyrophosphate enzyme, central domain
Thioesterase superfamily
Thiolase, C-terminal domain
Thiolase, N-terminal domain
Thymidine kinase from herpesvirus
Thymidylate kinase
Thymidylate synthase
Thymidylate synthase complementing protein
TonB dependent receptor
TonB-dependent Receptor Plug Domain
Transferrin
Transglycosylase SLT domain
Transketolase, C-terminal domain
Transketolase, pyridine binding domain
Transketolase, thiamine diphosphate binding domain
Transthyretin precursor (formerly prealbumin)
Triosephosphate isomerase
Trypsin
Tryptophan synthase alpha chain
Tubulin/FtsZ family, GTPase domain
Tyrosyl-DNA phosphodiesterase
UDP-glucose/GDP-mannose dehydrogenase family, NAD binding domain
UDP-glucose/GDP-mannose dehydrogenase family, UDP binding domain
UDP-glucose/GDP-mannose dehydrogenase family, central domain
Ubiquinol-cytochrome C reductase complex 14kD subunit
Ubiquinol-cytochrome C reductase, UQCRX/QCR9 like
UcrQ family
Uracil DNA glycosylase superfamily
Variant SH3 domain
X-Pro dipeptidyl-peptidase (S15 family)
Xylose isomerase-like TIM barrel
YgbB family
Zinc carboxypeptidase
Zinc-binding dehydrogenase
[2Fe-2S] binding domain
alpha/beta hydrolase fold
dTDP-4-dehydrorhamnose 3,5-epimerase
dUTPase
haloacid dehalogenase-like hydrolase
impB/mucB/samB family
lactate/malate dehydrogenase, NAD binding domain
lactate/malate dehydrogenase, alpha/beta C-terminal domain
metallopeptidase family M24
pfkB family carbohydrate kinase
picornavirus capsid protein
recA bacterial DNA recombination protein
ribonuclease
short chain dehydrogenase
tRNA synthetase class II core domain (G, H, P, S and T)
tRNA synthetases class I (E and Q), catalytic domain
tRNA synthetases class I (I, L, M and V)
tRNA synthetases class I (W and Y)
tRNA synthetases class II (D, K and N)
von Willebrand factor type D domain
Alpha Beta Hydrolase
NAD_kinase domain
NEW NAD_kinase domain
NEW NAD_kinase domain dimer
 
 
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