Structure of PDB 6ng8 Chain B Binding Site BS05

Receptor Information
>6ng8 Chain B (length=408) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPATKDQLFPLA
KEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHA
WRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSA
ITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQ
GWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLG
LKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILE
EVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESF
IKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQP
DPWNTHVW
Ligand information
Ligand IDKL1
InChIInChI=1S/C19H25F2N3/c1-13-9-16(23-18(22)10-13)7-6-15-11-14(5-4-8-24(2)3)12-17(20)19(15)21/h9-12H,4-8H2,1-3H3,(H2,22,23)
InChIKeyIOUZWWFXRZKIKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
ACDLabs 12.01c2(CCc1cc(C)cc(n1)N)cc(CCCN(C)C)cc(c2F)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCCN(C)C
FormulaC19 H25 F2 N3
Name6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4440481
DrugBank
ZINC
PDB chain6ng8 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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PDB6ng8 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q483 R486 P570 V572 F589 W592 Y593 E597
Binding residue
(residue number reindexed from 1)		Q170 R173 P257 V259 F276 W279 Y280 E284
Annotation score1
Binding affinityMOAD: Ki=29nM
BindingDB: Ki=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
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
View graph for
Biological Process
External links
PDB RCSB:6ng8, PDBe:6ng8, PDBj:6ng8
PDBsum6ng8
PubMed30802056
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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