Structure of PDB 4yve Chain A Binding Site BS01

Receptor Information
>4yve Chain A (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNF
LSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMK
LLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEY
MPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNML
LDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSGYYGREC
DWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEA
KNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDL
SSDIDTSNFDDLEETFPIPKAFVGNQLPFVGFTYYSNRRY
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 A Residue 501 [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]
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 G88 E89 V90 A103 K105 L107 M153 M156 A215 D216
Binding residue
(residue number reindexed from 1)		G80 G83 E84 V85 A98 K100 L102 M148 M151 A210 D211
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Ki=100nM
BindingDB: Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D193 K195 N198 D211 T232
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:4yve, PDBe:4yve, PDBj:4yve
PDBsum4yve
PubMed26039570
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

[Back to BioLiP]