Structure of PDB 6auy Chain A Binding Site BS04

Receptor Information
>6auy 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 IDBYJ
InChIInChI=1S/C18H25N3/c1-14-11-17(21-18(19)12-14)9-8-16-6-3-5-15(13-16)7-4-10-20-2/h3,5-6,11-13,20H,4,7-10H2,1-2H3,(H2,19,21)
InChIKeyCUTMJYPBBFYFJH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cccc(c2)CCCNC
CACTVS 3.385CNCCCc1cccc(CCc2cc(C)cc(N)n2)c1
ACDLabs 12.01Nc1cc(C)cc(n1)CCc2cccc(c2)CCCNC
FormulaC18 H25 N3
Name4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine
ChEMBLCHEMBL4103382
DrugBank
ZINC
PDB chain6auy 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

[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]
PDB6auy Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		P570 V572 N574 E597
Binding residue
(residue number reindexed from 1)		P263 V265 N267 E290
Annotation score1
Binding affinityMOAD: Ki=55nM
BindingDB: Ki=55nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6auy, PDBe:6auy, PDBj:6auy
PDBsum6auy
PubMed29091437
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

[Back to BioLiP]