Structure of PDB 4w7p Chain A Binding Site BS01

Receptor Information
>4w7p 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]
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNF
LSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMK
LLSKFEMIKRSFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPG
GDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDK
SGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSDGYYGRECDW
WSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKN
LICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSS
DIDTSNFDDLEETFPIPKAFVGNQLPFVGFTYYSNRRY
Ligand information
Ligand ID3J7
InChIInChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyPTOPXBFSXASLNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C
OpenEye OEToolkits 1.7.6CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N
CACTVS 3.385CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
FormulaC18 H19 N7
NameN~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
ChEMBLCHEMBL3338838
DrugBank
ZINCZINC000212415040
PDB chain4w7p 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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PDB4w7p Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I82 V90 A103 K105 E154 Y155 M156 D160 D202 D216
Binding residue
(residue number reindexed from 1)		I77 V85 A98 K100 E146 Y147 M148 D152 D194 D208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.49,IC50=32nM
BindingDB: IC50=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4w7p, PDBe:4w7p, PDBj:4w7p
PDBsum4w7p
PubMed25248678
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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