Structure of PDB 3v8s Chain A Binding Site BS01

Receptor Information
>3v8s Chain A (length=395) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLS
RYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLL
SKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMP
GGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLD
KSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGR
ECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISK
EAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVP
DLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
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 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

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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 G88 E89 V90 A103 K105 M153 E154 Y155 M156 L205 D216
Binding residue
(residue number reindexed from 1)		R77 G78 G81 E82 V83 A96 K98 M146 E147 Y148 M149 L198 D209
Annotation score1
Binding affinityMOAD: ic50=0.65uM
PDBbind-CN: -logKd/Ki=6.19,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) D191 K193 N196 D209 T230
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:3v8s, PDBe:3v8s, PDBj:3v8s
PDBsum3v8s
PubMed22272748
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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