Structure of PDB 5fvw Chain A Binding Site BS03

Receptor Information
>5fvw Chain A (length=413) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQL
FPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYG
AKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGN
LRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEI
CIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWF
KDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRY
NILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSA
TESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSF
EYQPDPWNTHVWK
Ligand information
Ligand IDW66
InChIInChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
InChIKeyYUXWMCKGSHXUGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCNC
CACTVS 3.385CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
FormulaC17 H24 N4
Name4-METHYL-6-(2-(5-(3-(METHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE
ChEMBLCHEMBL3818373
DrugBank
ZINCZINC000584905758
PDB chain5fvw Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fvw Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q483 R486 Y567 F589 W592 Y593 E597
Binding residue
(residue number reindexed from 1)		Q174 R177 Y258 F280 W283 Y284 E288
Annotation score1
Binding affinityMOAD: Ki=13nM
BindingDB: Ki=13nM,IC50=91nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C111 R114 W283 E288
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:5fvw, PDBe:5fvw, PDBj:5fvw
PDBsum5fvw
PubMed27050842
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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