Structure of PDB 6ed6 Chain A Binding Site BS01

Receptor Information
>6ed6 Chain A (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYE
KIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKF
EMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGD
LVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHG
HLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQFYGRECDWWSV
GVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLIC
AFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDID
SSNFDDIETFPIPKAFVGNQLPFIGFTY
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 chain6ed6 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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PDB6ed6 Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		I98 G101 F103 G104 V106 A119 K121 L123 M169 Y171 M172 L221 D232
Binding residue
(residue number reindexed from 1)		I72 G75 F77 G78 V80 A93 K95 L97 M143 Y145 M146 L195 D206
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.43,IC50=0.037uM
BindingDB: IC50=37nM
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232 T253
Catalytic site (residue number reindexed from 1) D188 K190 N193 D206 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
View graph for
Biological Process
External links
PDB RCSB:6ed6, PDBe:6ed6, PDBj:6ed6
PDBsum6ed6
PubMed30384606
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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