Structure of PDB 3rep Chain A Binding Site BS01

Receptor Information
>3rep Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSGIDFKQLNFLTKLNENHSGELWKGRWQGNDIVVKVLKVRDWSTRKSRD
FNEECPRLRIFSHPNVLPVLGACQSPPAPHPTLITHWMPYGSLYNVLHEG
TNFVVDQSQAVKFALDMARGMAFLHTLEPLIPRHALNSRSVMIDEDMTAR
ISMADVKFSFQSPGRMYAPAWVAPEALQKKPEDTNRRSADMWSFAVLLWE
LVTREVPFADLSNMEIGMKVALEGLRPTIPPGISPHVSKLMKICMNEDPA
KRPKFDMIVPILEKMQDK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3rep Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3rep Crystal structure of the ILK/alpha-parvin core complex (MnATP)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N200 N202 S204 L207 V218 K220 W271 M272 N279 M326 D339 K341
Binding residue
(residue number reindexed from 1)		N16 N18 S20 L23 V34 K36 W87 M88 N95 M142 D155 K157
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H318 S322 R323
Catalytic site (residue number reindexed from 1) H134 S138 R139
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rep, PDBe:3rep, PDBj:3rep
PDBsum3rep
PubMed
UniProtQ13418|ILK_HUMAN Integrin-linked protein kinase (Gene Name=ILK)

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