Structure of PDB 6nhc Chain B Binding Site BS05

Receptor Information
>6nhc 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]
PRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSEDVATKDQ
LFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIY
GAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKG
NLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTE
ICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEW
FKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSR
YNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHS
ATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPS
FEYQPDPWNTHVWK
Ligand information
Ligand IDKNV
InChIInChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1
InChIKeySTGWAFUVRUKRNW-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCN3C
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCN3C
ACDLabs 12.01c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2)CCC3CCN3C
CACTVS 3.385CN1CC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
CACTVS 3.385CN1CC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
FormulaC20 H25 F2 N3
Name6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL4590333
DrugBank
ZINC
PDB chain6nhc Chain B Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nhc Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		Q483 V572 F589 W592 Y593 E597 R601 D602
Binding residue
(residue number reindexed from 1)		Q175 V264 F281 W284 Y285 E289 R293 D294
Annotation score1
Binding affinityMOAD: Ki=23nM
BindingDB: Ki=23nM
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
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Biological Process
External links
PDB RCSB:6nhc, PDBe:6nhc, PDBj:6nhc
PDBsum6nhc
PubMed30802056
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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