Structure of PDB 4yve Chain B Binding Site BS01

Receptor Information
>4yve Chain B (length=393) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDN
FLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAM
KLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVME
YMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNM
LLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGY
YGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDND
ISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAP
VVPDLSSDIDTSNFDDLEEETFPIPKAFVGNQLPFVGFTYYSN
Ligand information
Ligand ID4KK
InChIInChI=1S/C17H15N3O2S/c1-22-14-4-2-3-12(9-14)10-16(21)20-17-19-15(11-23-17)13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H,19,20,21)
InChIKeyGOPDRFODUBCWMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(CC(=O)Nc2scc(n2)c3ccncc3)c1
ACDLabs 12.01
OpenEye OEToolkits 1.9.2		COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccncc3
FormulaC17 H15 N3 O2 S
Name2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
ChEMBLCHEMBL3581121
DrugBank
ZINCZINC000006830934
PDB chain4yve Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yve Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		G85 A86 G88 E89 V90 A103 K105 M156 L205 D216 F368
Binding residue
(residue number reindexed from 1)		G81 A82 G84 E85 V86 A99 K101 M152 L201 D212 F364
Annotation score1
Binding affinityBindingDB: Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D194 K196 N199 D212 T233
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:4yve, PDBe:4yve, PDBj:4yve
PDBsum4yve
PubMed26039570
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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