Structure of PDB 6av4 Chain A Binding Site BS03

Receptor Information
>6av4 Chain A (length=415) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPPEDVATKD
QLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELI
YGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNK
GNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFT
EICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFE
WFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNS
RYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHH
SATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTP
SFEYQPDPWNTHVWK
Ligand information
Ligand IDW80
InChIInChI=1S/C21H24N4/c1-15-9-20(25-21(22)10-15)8-5-17-11-19(14-24-13-17)18-6-3-16(4-7-18)12-23-2/h3-4,6-7,9-11,13-14,23H,5,8,12H2,1-2H3,(H2,22,25)
InChIKeyDWEUCJPXVJGNQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC
ACDLabs 12.01Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc3
FormulaC21 H24 N4
Name4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
ChEMBLCHEMBL4084332
DrugBank
ZINC
PDB chain6av4 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6av4 Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
Resolution1.867 Å
Binding residue
(original residue number in PDB)		Q483 R486 P570 F589 W592 E597
Binding residue
(residue number reindexed from 1)		Q176 R179 P263 F282 W285 E290
Annotation score1
Binding affinityMOAD: Ki=100nM
BindingDB: Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C113 R116 W285 E290
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
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Biological Process
External links
PDB RCSB:6av4, PDBe:6av4, PDBj:6av4
PDBsum6av4
PubMed29091437
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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