Structure of PDB 5kbr Chain B Binding Site BS01

Receptor Information
>5kbr Chain B (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLRSIVSVGDPKKKYTRFEKIGTVYTAMDVATGQEVAIKQMNEILVMRE
NKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCR
ECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDSKRSEMVGTPYWMA
PEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTP
ELQNPEKLSAIFRDFLNRCLDMDVEKRGSAKELLQHQFLKIAKPLSSLTP
LIAAAKEATK
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 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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PDB5kbr Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		V284 A297 K299 M344 E345 Y346 L347 G350 L396
Binding residue
(residue number reindexed from 1)		V25 A38 K40 M73 E74 Y75 L76 G79 L125
Annotation score1
Binding affinityMOAD: ic50=260nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 T427
Catalytic site (residue number reindexed from 1) N118 K120 D122 N123 D136 T145
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:5kbr, PDBe:5kbr, PDBj:5kbr
PDBsum5kbr
PubMed27994749
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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