Structure of PDB 6auy Chain B Binding Site BS05

Receptor Information
>6auy Chain B (length=409) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSATKDQLFPL
AKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVW
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 B Residue 803 [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 F589 W592 E597 Y711
Binding residue
(residue number reindexed from 1)		P258 V260 N262 F277 W280 E285 Y399
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) C108 R111 W280 E285
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]