Structure of PDB 6av0 Chain A Binding Site BS04

Receptor Information
>6av0 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 IDBYV
InChIInChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23)
InChIKeyZTTVVSIEPMOZBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC
ACDLabs 12.01N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C
CACTVS 3.385CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
FormulaC19 H24 N4
Name3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile
ChEMBLCHEMBL4086997
DrugBank
ZINC
PDB chain6av0 Chain A Residue 804 [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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PDB6av0 Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
Resolution1.996 Å
Binding residue
(original residue number in PDB)		M341 Q483 P570 F589 W592 E597 D602
Binding residue
(residue number reindexed from 1)		M40 Q174 P261 F280 W283 E288 D293
Annotation score1
Binding affinityMOAD: Ki=516nM
BindingDB: Ki=516nM
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:6av0, PDBe:6av0, PDBj:6av0
PDBsum6av0
PubMed29091437
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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