Structure of PDB 5kbr Chain A Binding Site BS01

Receptor Information
>5kbr Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAEVAIKQELIINEILVMR
ENKNPNIVNYLDSYWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQA
LEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAKRSEMVGTPYWMAP
EVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPE
LQNPEKLSAIFRDFLNRCLDMDVEKRGSAKELLQHQFLKIAKPLSSLTPL
IAAAKEATK
Ligand information
Ligand IDIPW
InChIInChI=1S/C22H20ClN5O/c23-17-3-1-14(2-4-17)21(29)20-12-26-22-19(20)9-15(10-25-22)16-11-27-28(13-16)18-5-7-24-8-6-18/h1-4,9-13,18,24H,5-8H2,(H,25,26)
InChIKeyAJHFOGJCDKOZKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 2.0.5c1cc(ccc1C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl
FormulaC22 H20 Cl N5 O
Name(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone
ChEMBLCHEMBL3596908
DrugBank
ZINCZINC000473082920
PDB chain5kbr 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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PDB5kbr Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		I276 V284 A297 K299 V328 V342 M344 E345 Y346 L347 L396 T406
Binding residue
(residue number reindexed from 1)		I22 V30 A36 K38 V58 V66 M68 E69 Y70 L71 L120 T130
Annotation score1
Binding affinityMOAD: ic50=260nM
PDBbind-CN: -logKd/Ki=6.59,IC50=260nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 T427
Catalytic site (residue number reindexed from 1) N113 K115 D117 N118 D131 T144
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:5kbr, PDBe:5kbr, PDBj:5kbr
PDBsum5kbr
PubMed27994749
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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