Structure of PDB 4yvc Chain A Binding Site BS01

Receptor Information
>4yvc Chain A (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNF
LSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMK
LLSKFEMIKFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGD
LVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSG
HLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECD
WWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAK
NLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLS
SDIDTSNFDDLETFPIPKAFVGNQLPFVGFTYYSNRRY
Ligand information
Ligand ID4KH
InChIInChI=1S/C15H10FN3OS/c16-12-4-2-1-3-11(12)14(20)19-15-18-13(9-21-15)10-5-7-17-8-6-10/h1-9H,(H,18,19,20)
InChIKeyOVEKVWJGWABLNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3c(c2nc(NC(c1c(cccc1)F)=O)sc2)ccnc3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)Nc2nc(cs2)c3ccncc3)F
CACTVS 3.385Fc1ccccc1C(=O)Nc2scc(n2)c3ccncc3
FormulaC15 H10 F N3 O S
Name2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide
ChEMBLCHEMBL3581115
DrugBank
ZINC
PDB chain4yvc Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yvc Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I82 G83 R84 F87 V90 A103 K105 M153 M156 D216
Binding residue
(residue number reindexed from 1)		I77 G78 R79 F82 V85 A98 K100 M143 M146 D206
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.96,Ki=1.1uM
BindingDB: Ki=1100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D188 K190 N193 D206 T227
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4yvc, PDBe:4yvc, PDBj:4yvc
PDBsum4yvc
PubMed26039570
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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