Structure of PDB 6ng4 Chain B Binding Site BS05

Receptor Information
>6ng4 Chain B (length=410) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSATKDQLFPL
AKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWK
Ligand information
Ligand IDKMA
InChIInChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m0/s1
InChIKeyPTOVOAJZRWYLQM-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCCN3)c2)c1
ACDLabs 12.01Fc1cc(cc(c1)CCC2CCCN2)CCc3cc(cc(n3)N)C
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3CCCN3
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3
CACTVS 3.385Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3CCCN3)c2)c1
FormulaC20 H26 F N3
Name6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL4534409
DrugBank
ZINC
PDB chain6ng4 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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PDB6ng4 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.776 Å
Binding residue
(original residue number in PDB)		Q483 V572 F589 W592 E597
Binding residue
(residue number reindexed from 1)		Q171 V260 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=68nM
BindingDB: Ki=68nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
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:6ng4, PDBe:6ng4, PDBj:6ng4
PDBsum6ng4
PubMed30802056
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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