Structure of PDB 4zy4 Chain B Binding Site BS01

Receptor Information
>4zy4 Chain B (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAI
KQMNLQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAG
GSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGM
DGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWS
LGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLN
RCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT
Ligand information
Ligand ID4T3
InChIInChI=1S/C17H21N7S/c18-11-3-6-24(7-4-11)17-19-12-5-8-25-15(12)16(21-17)20-14-9-13(22-23-14)10-1-2-10/h5,8-11H,1-4,6-7,18H2,(H2,19,20,21,22,23)
InChIKeyDNTNKJATBLJMII-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1csc2c1nc(nc2Nc3cc([nH]n3)C4CC4)N5CCC(CC5)N
CACTVS 3.385NC1CCN(CC1)c2nc(Nc3cc([nH]n3)C4CC4)c5sccc5n2
ACDLabs 12.01c23c(nc(N1CCC(CC1)N)nc2ccs3)Nc5cc(C4CC4)nn5
FormulaC17 H21 N7 S
Name2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
ChEMBLCHEMBL3580949
DrugBank
ZINCZINC000263620369
PDB chain4zy4 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zy4 Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A297 Y346 L347 A348 G350 D393 L396 T406 D407
Binding residue
(residue number reindexed from 1)		A49 Y97 L98 A99 G101 D144 L147 T157 D158
Annotation score1
Binding affinityBindingDB: Ki=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 P416 T427
Catalytic site (residue number reindexed from 1) N140 K142 D144 N145 D158 P167 T178
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4zy4, PDBe:4zy4, PDBj:4zy4
PDBsum4zy4
PubMed26030457
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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