Structure of PDB 4p90 Chain A Binding Site BS01

Receptor Information
>4p90 Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMEVAIKQMKELI
INEILVMRENKNPNIVNYLDSYLELWVVMEYLAGGSLTDVVTETCMDEGQ
IAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAQIK
RSEMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPL
RALYLIATNGTPELQNPEKLSAIFRDFLNRCLDMDVEKRGSAKELLQHQF
LKIAKPLSSLTPLIAAAKEATK
Ligand information
Ligand ID2K0
InChIInChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)
InChIKeyRHZPBNHUNKAZOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
OpenEye OEToolkits 1.9.2c1cc(c(cc1CO)C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl
CACTVS 3.385OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
FormulaC23 H22 Cl N5 O2
Name[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
ChEMBLCHEMBL3596912
DrugBank
ZINCZINC000098208186
PDB chain4p90 Chain A Residue 601 [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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PDB4p90 Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		I276 V284 A297 K299 M344 Y346 L347 L396 D407
Binding residue
(residue number reindexed from 1)		I27 V35 A42 K44 M79 Y81 L82 L131 D142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.19,IC50=64nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 T427
Catalytic site (residue number reindexed from 1) N124 K126 D128 N129 D142 T157
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
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Biological Process
External links
PDB RCSB:4p90, PDBe:4p90, PDBj:4p90
PDBsum4p90
PubMed
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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