Structure of PDB 3v8s Chain B Binding Site BS01

Receptor Information
>3v8s Chain B (length=397) 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
LDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYY
GRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDI
SKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPV
VPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
Ligand information
Ligand ID0HD
InChIInChI=1S/C16H16N4O/c21-16(17-9-8-12-4-2-1-3-5-12)19-14-6-7-15-13(10-14)11-18-20-15/h1-7,10-11H,8-9H2,(H,18,20)(H2,17,19,21)
InChIKeyXEZOXLSEWZHMQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCc1ccccc1)Nc2cc3c(cc2)nnc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNC(=O)Nc2ccc3c(c2)cn[nH]3
CACTVS 3.370O=C(NCCc1ccccc1)Nc2ccc3[nH]ncc3c2
FormulaC16 H16 N4 O
Name1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea
ChEMBLCHEMBL2023154
DrugBank
ZINCZINC000084635312
PDB chain3v8s 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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PDB3v8s Fragment-based and structure-guided discovery and optimization of rho kinase inhibitors.
Resolution2.286 Å
Binding residue
(original residue number in PDB)		R84 G85 E89 V90 A103 K105 M153 Y155 M156 L205 D216
Binding residue
(residue number reindexed from 1)		R79 G80 E84 V85 A98 K100 M148 Y150 M151 L200 D211
Annotation score1
Binding affinityMOAD: ic50=0.65uM
BindingDB: IC50=650nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3v8s, PDBe:3v8s, PDBj:3v8s
PDBsum3v8s
PubMed22272748
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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