Structure of PDB 3twj Chain A Binding Site BS01

Receptor Information
>3twj Chain A (length=396) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFL
SRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKL
LSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYM
PGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLL
DKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYG
RECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDIS
KEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVV
PDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
Ligand information
Ligand ID07R
InChIInChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
InChIKeyGDVRVPIXWXOKQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(cc(c1)O)CNC(=O)Nc2nc(cs2)c3ccncc3
CACTVS 3.370Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1
FormulaC16 H14 N4 O2 S
Name1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
ChEMBLCHEMBL3218011
DrugBank
ZINCZINC000072317687
PDB chain3twj 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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PDB3twj RKI-1447 Is a Potent Inhibitor of the Rho-Associated ROCK Kinases with Anti-Invasive and Antitumor Activities in Breast Cancer.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G85 G88 E89 K105 M128 M153 E154 Y155 M156 L205 A215 D216
Binding residue
(residue number reindexed from 1)		G79 G82 E83 K99 M122 M147 E148 Y149 M150 L199 A209 D210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.84,IC50=14.5nM
BindingDB: IC50=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D192 K194 N197 D210 T231
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:3twj, PDBe:3twj, PDBj:3twj
PDBsum3twj
PubMed22846914
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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