Structure of PDB 5fvv Chain A Binding Site BS03

Receptor Information
>5fvv 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 IDH65
InChIInChI=1S/C19H26N4/c1-14-9-18(22-19(20)10-14)4-3-15-11-17(13-21-12-15)16-5-7-23(2)8-6-16/h9-13,16H,3-8H2,1-2H3,(H2,20,22)
InChIKeyUTFTUBTWHNJKBO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C3CCN(CC3)C
CACTVS 3.385CN1CCC(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
FormulaC19 H26 N4
Name4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine
ChEMBLCHEMBL3819551
DrugBank
ZINCZINC000584905610
PDB chain5fvv 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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PDB5fvv Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q483 R486 Y567 P570 F589 W592 Y593 E597
Binding residue
(residue number reindexed from 1)		Q174 R177 Y258 P261 F280 W283 Y284 E288
Annotation score1
Binding affinityMOAD: Ki=89nM
BindingDB: Ki=89.0nM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5fvv, PDBe:5fvv, PDBj:5fvv
PDBsum5fvv
PubMed27050842
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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