Structure of PDB 5vef Chain A Binding Site BS01

Receptor Information
>5vef Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAV
KKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLE
GGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLT
HDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIW
SLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFL
DRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR
Ligand information
Ligand IDM77
InChIInChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKeyNGOGFTYYXHNFQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3
CACTVS 3.370O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
OpenEye OEToolkits 1.7.2c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3
FormulaC14 H17 N3 O2 S
Name5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE;
Fasudil;
(5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
ChEMBLCHEMBL38380
DrugBankDB08162
ZINCZINC000000006486
PDB chain5vef 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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PDB5vef PAK4 crystal structures suggest unusual kinase conformational movements.
Resolution1.752 Å
Binding residue
(original residue number in PDB)		I327 E329 G330 F397 L398 D444 L447
Binding residue
(residue number reindexed from 1)		I28 E30 G31 F98 L99 D145 L148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D440 K442 D444 S445 D458 K467 T478
Catalytic site (residue number reindexed from 1) D141 K143 D145 S146 D159 K168 T179
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:5vef, PDBe:5vef, PDBj:5vef
PDBsum5vef
PubMed28993291
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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