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BioLiP

Structure of PDB 9ep8 Chain A Binding Site BS01

Receptor Information
>9ep8 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]
AGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNF
LNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMK
LLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEY
MPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNML
LDKHGHLKLADFGTCMKMDETGMVHTAVGTPDYISPEVLKSQGGDGFYGR
ECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISK
HAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVP
ELSSDIDSSNFDDIVETFPIPKAFVGNQLPFIGFTYYR
Ligand information
Ligand IDA1H6L
InChIInChI=1S/C23H19N3O/c27-22-15-18-14-17(20-8-11-24-23-21(20)9-12-25-23)7-6-16(18)10-13-26(22)19-4-2-1-3-5-19/h1-9,11-12,14H,10,13,15H2,(H,24,25)
InChIKeyZOBOJXLVNHCFCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CCc3ccc(cc3CC2=O)c4ccnc5c4cc[nH]5
CACTVS 3.385O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc5[nH]ccc45
FormulaC23 H19 N3 O
Name8-(azaindolyl)-benzoazepinone;
3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one
ChEMBL
DrugBank
ZINC
PDB chain9ep8 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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PDB9ep8 Design and synthesis of novel 8-(azaindolyl)-benzoazepinones as potent and selective ROCK inhibitors
Resolution2.63 Å
Binding residue
(original residue number in PDB)		G101 A102 E105 V106 A119 K121 M169 M172 L221 D232 F384
Binding residue
(residue number reindexed from 1)		G80 A81 E84 V85 A98 K100 M148 M151 L200 D211 F361
Annotation score1
External links
PDB RCSB:9ep8, PDBe:9ep8, PDBj:9ep8
PDBsum9ep8
PubMed
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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