Structure of PDB 5hvu Chain B Binding Site BS01

Receptor Information
>5hvu Chain B (length=394) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDN
FLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAM
KLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVME
YMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNM
LLDKSGHLKLADFGTCMKMNKEGMVRCDTPDYISPEVLKSQGGDGYYGRE
CDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKE
AKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPD
LSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
Ligand information
Ligand ID65R
InChIInChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
InChIKeyIMDMAPNWXDTADU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4ccncc4
ACDLabs 12.01c2c(OCCCC1CCNCC1)cccc2CC(=O)Nc3nc(cs3)c4ccncc4
CACTVS 3.385O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4
FormulaC24 H28 N4 O2 S
Name2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
ChEMBLCHEMBL4251324
DrugBank
ZINCZINC000146306210
PDB chain5hvu Chain B 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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PDB5hvu ROCK inhibitors 2. Improving potency, selectivity and solubility through the application of rationally designed solubilizing groups.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I82 F87 G88 V90 A103 K105 D117 F120 Y155 M156 A215 D216
Binding residue
(residue number reindexed from 1)		I78 F83 G84 V86 A99 K101 D113 F116 Y151 M152 A211 D212
Annotation score1
Binding affinityBindingDB: Ki=13nM,IC50=7.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D194 K196 N199 D212 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hvu, PDBe:5hvu, PDBj:5hvu
PDBsum5hvu
PubMed29945794
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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