Structure of PDB 7jou Chain A Binding Site BS01

Receptor Information
>7jou Chain A (length=388) 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
CDWWSVGVFLYEMLVGDTPFYTYSKIMNHKNSLTFPDDNDISKEAKNLIC
AFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDID
TSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
Ligand information
Ligand IDVFS
InChIInChI=1S/C19H19N3O3/c1-25-18-9-14(7-8-16(18)15-10-20-21-11-15)19(24)22-17(12-23)13-5-3-2-4-6-13/h2-11,17,23H,12H2,1H3,(H,20,21)(H,22,24)/t17-/m1/s1
InChIKeyCXWOMMUYWIPPCD-QGZVFWFLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(c(ccc(C(=O)NC(CO)c1ccccc1)c2)c3cnnc3)OC
CACTVS 3.385COc1cc(ccc1c2c[nH]nc2)C(=O)N[CH](CO)c3ccccc3
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1cc(ccc1c2c[nH]nc2)C(=O)N[C@H](CO)c3ccccc3
OpenEye OEToolkits 2.0.7COc1cc(ccc1c2c[nH]nc2)C(=O)NC(CO)c3ccccc3
FormulaC19 H19 N3 O3
NameN-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
ChEMBLCHEMBL3955445
DrugBank
ZINC
PDB chain7jou Chain A Residue 4000 [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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PDB7jou Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies.
Resolution3.318 Å
Binding residue
(original residue number in PDB)		I82 G85 A86 G88 E89 V90 A103 K105 E154 Y155 M156 L205 D216
Binding residue
(residue number reindexed from 1)		I74 G77 A78 G80 E81 V82 A95 K97 E146 Y147 M148 L197 D208
Annotation score1
Binding affinityBindingDB: IC50=9.61nM
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:7jou, PDBe:7jou, PDBj:7jou
PDBsum7jou
PubMed32798651
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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