Structure of PDB 6nh0 Chain A Binding Site BS03

Receptor Information
>6nh0 Chain A (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSDVRTKDQLF
PLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGA
KHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNL
RSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEIC
IQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFK
DLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYN
ILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT
ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFE
YQPDPWNTHVW
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 chain6nh0 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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PDB6nh0 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.898 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 W587 E592 W678
Binding residue
(residue number reindexed from 1)		P260 V262 F279 S280 W282 E287 W373
Annotation score1
Binding affinityMOAD: Ki=62nM
BindingDB: Ki=62nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
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:6nh0, PDBe:6nh0, PDBj:6nh0
PDBsum6nh0
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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