Structure of PDB 3tv7 Chain A Binding Site BS01

Receptor Information
>3tv7 Chain A (length=394) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSR
YKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLS
KFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPG
GDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDK
SGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRE
CDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKE
AKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPD
LSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
Ligand information
Ligand ID07Q
InChIInChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyPZUHTMLHMMXBQW-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C[C@H](c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3ccncc3
CACTVS 3.370COc1cccc(c1)[C@@H](C)NC(=O)Nc2scc(n2)c3ccncc3
CACTVS 3.370COc1cccc(c1)[CH](C)NC(=O)Nc2scc(n2)c3ccncc3
OpenEye OEToolkits 1.7.2CC(c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3ccncc3
FormulaC18 H18 N4 O2 S
Name1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
ChEMBLCHEMBL3218282
DrugBank
ZINCZINC000095920566
PDB chain3tv7 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3tv7 Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2).
Resolution2.75 Å
Binding residue
(original residue number in PDB)		G85 F87 G88 V90 A103 K105 Y155 M156 L205 A215 D216
Binding residue
(residue number reindexed from 1)		G77 F79 G80 V82 A95 K97 Y147 M148 L197 A207 D208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=30nM
BindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D190 K192 N195 D208 T229
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:3tv7, PDBe:3tv7, PDBj:3tv7
PDBsum3tv7
PubMed23275831
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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