Structure of PDB 4zy4 Chain A Binding Site BS01

Receptor Information
>4zy4 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAI
KQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLT
DVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSV
KLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIM
AIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLE
MDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT
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 A 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 E345 Y346 L347 A348 G350 L396
Binding residue
(residue number reindexed from 1)		A49 E92 Y93 L94 A95 G97 L143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,Ki=22nM
BindingDB: 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) N136 K138 D140 N141 D154 P163 T174
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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