Structure of PDB 3ndm Chain B Binding Site BS01

Receptor Information
>3ndm Chain B (length=396) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFL
SRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKL
LSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYM
PGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLL
DKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYG
RECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDIS
KEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVV
PDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
Ligand information
Ligand ID3ND
InChIInChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-4,6-8,15-16,23H,5,9-10H2,(H,25,27)/t15-,16+/m0/s1
InChIKeyWWMMSIAGRVSGLG-JKSUJKDBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1C2CNCC2C(=O)Nc3cc4c(cc3Cl)C(=O)N=CC4)Cl
ACDLabs 12.01O=C(Nc2cc1c(C(=O)N=CC1)cc2Cl)C4C(c3ccc(Cl)cc3)CNC4
OpenEye OEToolkits 1.7.0c1cc(ccc1[C@@H]2CNC[C@H]2C(=O)Nc3cc4c(cc3Cl)C(=O)N=CC4)Cl
CACTVS 3.370Clc1ccc(cc1)[CH]2CNC[CH]2C(=O)Nc3cc4CC=NC(=O)c4cc3Cl
CACTVS 3.370Clc1ccc(cc1)[C@@H]2CNC[C@H]2C(=O)Nc3cc4CC=NC(=O)c4cc3Cl
FormulaC20 H17 Cl2 N3 O2
Name(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000058638587
PDB chain3ndm Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ndm Substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors: part 3, aryl substituted pyrrolidines.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R84 G85 V90 A103 M153 M156 D202 L205 A215
Binding residue
(residue number reindexed from 1)		R78 G79 V84 A97 M147 M150 D196 L199 A209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,IC50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D192 K194 N197 D210 T231
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:3ndm, PDBe:3ndm, PDBj:3ndm
PDBsum3ndm
PubMed20471253
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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