Structure of PDB 5zjw Chain A Binding Site BS01

Receptor Information
>5zjw Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVA
VKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFL
EGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILL
THDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDI
WSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGF
LDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR
Ligand information
Ligand ID9EO
InChIInChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1
InChIKeyZYTOTYXABPGGHD-PDWGEAQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@@H](CO)NC(=O)c2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]ccn5)/C(=O)N3
CACTVS 3.385OC[C@@H](NC(=O)c1ccc2NC(=O)C(\c2c1)=C(/c3[nH]ccn3)c4ccccc4)c5ccccc5
CACTVS 3.385OC[CH](NC(=O)c1ccc2NC(=O)C(c2c1)=C(c3[nH]ccn3)c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CO)NC(=O)c2ccc3c(c2)C(=C(c4ccccc4)c5[nH]ccn5)C(=O)N3
ACDLabs 12.01c5nc(\C(=C1/C(Nc2c1cc(cc2)C(=O)NC(c3ccccc3)CO)=O)c4ccccc4)nc5
FormulaC27 H22 N4 O3
Name(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
ChEMBLCHEMBL4160587
DrugBank
ZINC
PDB chain5zjw 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5zjw Crystal Structure of PAK4 in complex with inhibitor CZg353
Resolution1.798 Å
Binding residue
(original residue number in PDB)
G328 G330 T332 G333 V335 A348 K350 M395 F397 L398 G401 L447 D458
Binding residue
(residue number reindexed from 1)
G30 G32 T34 G35 V37 A50 K52 M97 F99 L100 G103 L149 D160
Annotation score1
Binding affinityBindingDB: IC50=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D440 K442 D444 S445 D458 K467 T478
Catalytic site (residue number reindexed from 1) D142 K144 D146 S147 D160 K169 T180
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:5zjw, PDBe:5zjw, PDBj:5zjw
PDBsum5zjw
PubMed
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

[Back to BioLiP]