Structure of PDB 7jov Chain B Binding Site BS01

Receptor Information
>7jov Chain B (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFL
NRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKL
LSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYM
PGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLL
DKHGHLKLADFGTCMKMDETGMVPDYISPEVLKSDGFYGRECDWWSVGVF
LYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFL
TDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSN
FDDIVETFPIPKAFVGNQLPFIGFTYYR
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 chain7jov Chain B 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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PDB7jov Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies.
Resolution2.586 Å
Binding residue
(original residue number in PDB)		I98 G101 G104 E105 V106 A119 K121 M169 E170 Y171 M172 L221 A231 D232
Binding residue
(residue number reindexed from 1)		I76 G79 G82 E83 V84 A97 K99 M147 E148 Y149 M150 L199 A209 D210
Annotation score1
Binding affinityBindingDB: IC50=2.90nM
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232
Catalytic site (residue number reindexed from 1) D192 K194 N197 D210
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:7jov, PDBe:7jov, PDBj:7jov
PDBsum7jov
PubMed32798651
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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