Structure of PDB 6e9w Chain A Binding Site BS01

Receptor Information
>6e9w Chain A (length=383) 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
SGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSYYGRECDWWS
VGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLI
CAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDI
DTSNFDDLTFPIPKAFVGNQLPFVGFTYYSNRR
Ligand information
Ligand IDJ0P
InChIInChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24)
InChIKeyFWFHXPGGGOSSPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4
CACTVS 3.385O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4ccncc4
ACDLabs 12.01n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)OCCO3)cc4
FormulaC21 H18 N2 O3
NameN-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
ChEMBLCHEMBL4522042
DrugBank
ZINC
PDB chain6e9w 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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PDB6e9w Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		I82 G85 A86 F87 G88 V90 A103 K105 L107 Y155 M156 D216
Binding residue
(residue number reindexed from 1)		I74 G77 A78 F79 G80 V82 A95 K97 L99 Y147 M148 D208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.55,IC50=0.28uM
BindingDB: IC50=450nM
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:6e9w, PDBe:6e9w, PDBj:6e9w
PDBsum6e9w
PubMed30384606
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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