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Structure of PDB 2f2u Chain B Binding Site BS01

Receptor Information
>2f2u Chain B (length=383) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYE
KIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKF
EMIKRSDSAFFWEERDIMAFANSPWVVQLFCAFQDDKYLYMVMEYMPGGD
LVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHG
HLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGYYGRECD
WWSVGVFLFEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAK
NLICAFLTDREVRLGRNGVEEIKQHPFFKNDQWNWDNIRETAAPVVPELS
SDIDSSNFDDITFPIPKAFVGNQLPFIGFTYYR
Ligand information
Ligand IDM77
InChIInChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKeyNGOGFTYYXHNFQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3
CACTVS 3.370O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
OpenEye OEToolkits 1.7.2c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3
FormulaC14 H17 N3 O2 S
Name5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE;
Fasudil;
(5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
ChEMBLCHEMBL38380
DrugBankDB08162
ZINCZINC000000006486
PDB chain2f2u Chain B Residue 1501 [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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PDB2f2u Molecular mechanism for the regulation of rho-kinase by dimerization and its inhibition by fasudil
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I98 F103 V106 A119 M169 M172 D176 D218 L221 F384
Binding residue
(residue number reindexed from 1)		I72 F77 V80 A93 M143 M146 D150 D192 L195 F358
Annotation score1
Binding affinityBindingDB: IC50=485nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2f2u, PDBe:2f2u, PDBj:2f2u
PDBsum2f2u
PubMed16531242
UniProtQ28021|ROCK2_BOVIN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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