Structure of PDB 6ngq Chain B Binding Site BS04

Receptor Information
>6ngq 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 IDKLA
InChIInChI=1S/C20H25F2N3/c1-13-6-19(25-20(23)7-13)5-3-15-8-14(9-16(21)10-15)2-4-18-11-17(22)12-24-18/h6-10,17-18,24H,2-5,11-12H2,1H3,(H2,23,25)/t17-,18+/m0/s1
InChIKeyPNHNZORGNQGMRR-ZWKOTPCHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3)c2)c1
CACTVS 3.385Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3C[CH](F)CN3)c2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3)F
ACDLabs 12.01c1(N)nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3CC(CN3)F
FormulaC20 H25 F2 N3
Name6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL4446153
DrugBank
ZINC
PDB chain6ngq 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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PDB6ngq Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		P258 V260 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=65nM
BindingDB: Ki=65nM
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:6ngq, PDBe:6ngq, PDBj:6ngq
PDBsum6ngq
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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