Structure of PDB 2h9v Chain A Binding Site BS01

Receptor Information
>2h9v Chain A (length=383) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNR
YEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLS
KFEMIKRSDSAFFWEERDIMAFANSPWVVQLFCAFQDDKYLYMVMEYMPG
GDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDK
HGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGYYGRE
CDWWSVGVFLFEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKH
AKNLICAFLTDREVRLGRNGVEEIKQHPFFKNDQWNWDNIRETAAPVVPE
LSSDIDSSNFDDIEIPKAFVGNQLPFIGFTYYR
Ligand information
Ligand IDY27
InChIInChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
InChIKeyIYOZTVGMEWJPKR-IJLUTSLNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N
CACTVS 3.341C[CH](N)[CH]1CC[CH](CC1)C(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0CC(C1CCC(CC1)C(=O)Nc2ccncc2)N
ACDLabs 10.04O=C(Nc1ccncc1)C2CCC(C(N)C)CC2
CACTVS 3.341C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2
FormulaC14 H21 N3 O
Name(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE
ChEMBLCHEMBL559147
DrugBankDB08756
ZINC
PDB chain2h9v Chain A Residue 500 [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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PDB2h9v Structural basis for induced-fit binding of Rho-kinase to the inhibitor Y-27632
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I98 F103 A119 M172 N219 L221 D232 F384
Binding residue
(residue number reindexed from 1)		I74 F79 A95 M148 N195 L197 D208 F360
Annotation score1
Binding affinityBindingDB: IC50=500nM
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232 T253
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2h9v, PDBe:2h9v, PDBj:2h9v
PDBsum2h9v
PubMed16891330
UniProtQ28021|ROCK2_BOVIN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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