Structure of PDB 6ngi Chain B Binding Site BS05

Receptor Information
>6ngi Chain B (length=414) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSPEDVATKDQ
LFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIY
GAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKG
NLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTE
ICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEW
FKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSR
YNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHS
ATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPS
FEYQPDPWNTHVWK
Ligand information
Ligand IDKND
InChIInChI=1S/C21H27F2N3O/c1-14-9-17(25-20(24)10-14)5-4-16-11-15(12-19(22)21(16)23)3-6-18-13-27-8-7-26(18)2/h9-12,18H,3-8,13H2,1-2H3,(H2,24,25)/t18-/m0/s1
InChIKeyWLROZYRNCCIRPN-SFHVURJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(c(F)c(cc1CCC2COCCN2C)CCc3cc(cc(n3)N)C)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3COCCN3C
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3COCCN3C
CACTVS 3.385CN1CCOC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
CACTVS 3.385CN1CCOC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
FormulaC21 H27 F2 N3 O
Name6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL4547754
DrugBank
ZINC
PDB chain6ngi 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]
PDB6ngi Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q483 R486 V572 F589 W592 Y593 E597
Binding residue
(residue number reindexed from 1)		Q175 R178 V264 F281 W284 Y285 E289
Annotation score1
Binding affinityMOAD: Ki=89nM
BindingDB: Ki=89nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C112 R115 W284 E289
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:6ngi, PDBe:6ngi, PDBj:6ngi
PDBsum6ngi
PubMed30802056
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

[Back to BioLiP]