Structure of PDB 6nh0 Chain B Binding Site BS05

Receptor Information
>6nh0 Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
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 B 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)		V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		V260 F277 W280 E285
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) 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

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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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