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BioLiP

Structure of PDB 7jnt Chain C Binding Site BS01

Receptor Information
>7jnt Chain C (length=386) 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
DKHGHLKLADFGTCMKMDETGMVHCGTPDYISPEVLKSQGGFYGRECDWW
SVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNL
ICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSD
IDSSNFDDIEDDVETFPIPKAFVGNQLPFIGFTYYR
Ligand information
Ligand IDVFA
InChIInChI=1S/C21H18N2O3/c1-25-17-4-2-3-14(9-17)11-23-21(24)15-5-6-19-18-7-8-22-12-16(18)13-26-20(19)10-15/h2-10,12H,11,13H2,1H3,(H,23,24)
InChIKeySIKMVWPMDNIKAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)CNC(=O)c2ccc-3c(c2)OCc4c3ccnc4
CACTVS 3.385COc1cccc(CNC(=O)c2ccc3c(OCc4cnccc34)c2)c1
ACDLabs 12.01c1c(cccc1OC)CNC(c4ccc3c2ccncc2COc3c4)=O
FormulaC21 H18 N2 O3
NameN-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
ChEMBLCHEMBL4797055
DrugBank
ZINC
PDB chain7jnt Chain C 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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PDB7jnt Identification of 5H-chromeno[3,4-c]pyridine and 6H-isochromeno[3,4-c]pyridine derivatives as potent and selective dual ROCK inhibitors.
Resolution2.214 Å
Binding residue
(original residue number in PDB)		I98 G101 F103 G104 E105 V106 A119 K121 L123 M169 Y171 M172 L221 D232 F384
Binding residue
(residue number reindexed from 1)		I76 G79 F81 G82 E83 V84 A97 K99 L101 M147 Y149 M150 L199 D210 F356
Annotation score1
Binding affinityMOAD: ic50=6.3nM
BindingDB: IC50=6.32nM
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232 T253
Catalytic site (residue number reindexed from 1) D192 K194 N197 D210 T227
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
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Biological Process
External links
PDB RCSB:7jnt, PDBe:7jnt, PDBj:7jnt
PDBsum7jnt
PubMed32805407
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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