Structure of PDB 4cft Chain A Binding Site BS03

Receptor Information
>4cft Chain A (length=405) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
Ligand information
Ligand IDM48
InChIInChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
InChIKeyUAVGQDSBRIPETE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N
ACDLabs 12.01Fc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
FormulaC19 H20 F N3
Name7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine
ChEMBLCHEMBL3139679
DrugBank
ZINCZINC000098209149
PDB chain4cft Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4cft Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		V338 W358 E363
Binding residue
(residue number reindexed from 1)		V261 W281 E286
Annotation score1
Binding affinityMOAD: Ki=11.16uM
PDBbind-CN: -logKd/Ki=4.95,Ki=11.16uM
BindingDB: Ki=11160nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4cft, PDBe:4cft, PDBj:4cft
PDBsum4cft
PubMed24472039
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

[Back to BioLiP]