Structure of PDB 6ng7 Chain A Binding Site BS03

Receptor Information
>6ng7 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 IDKLD
InChIInChI=1S/C21H27F2N3/c1-14-7-19(25-21(24)8-14)5-3-15-9-16(11-17(22)10-15)4-6-20-12-18(23)13-26(20)2/h7-11,18,20H,3-6,12-13H2,1-2H3,(H2,24,25)/t18-,20+/m0/s1
InChIKeyASCMQTSVWSFRKT-AZUAARDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3C)F
CACTVS 3.385CN1C[CH](F)C[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3C)F
CACTVS 3.385CN1C[C@@H](F)C[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2
ACDLabs 12.01c1(cc(cc(c1)CCc2cc(cc(n2)N)C)CCC3CC(CN3C)F)F
FormulaC21 H27 F2 N3
Name6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL4474392
DrugBank
ZINC
PDB chain6ng7 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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PDB6ng7 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q483 P570 V572 S590 W592 Y593 E597 R601 D602
Binding residue
(residue number reindexed from 1)		Q174 P261 V263 S281 W283 Y284 E288 R292 D293
Annotation score1
Binding affinityMOAD: Ki=204nM
BindingDB: Ki=204nM
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
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Biological Process
External links
PDB RCSB:6ng7, PDBe:6ng7, PDBj:6ng7
PDBsum6ng7
PubMed30802056
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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