Structure of PDB 6ngv Chain B Binding Site BS05

Receptor Information
>6ngv Chain B (length=417) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKVRTK
DQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTEL
IYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATN
KGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQF
TEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKF
DWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDN
SRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDH
HSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLT
PSFEYQPDPWNTHVWKG
Ligand information
Ligand IDKMM
InChIInChI=1S/C19H24F3N3/c1-12-9-14(24-17(23)10-12)6-7-15-18(21)13(5-4-8-25(2)3)11-16(20)19(15)22/h9-11H,4-8H2,1-3H3,(H2,23,24)
InChIKeyZAJCMGYRPZNQGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
ACDLabs 12.01c2(CCc1cc(C)cc(n1)N)c(c(CCCN(C)C)cc(c2F)F)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)CCCN(C)C)F
FormulaC19 H24 F3 N3
Name6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4455796
DrugBank
ZINC
PDB chain6ngv 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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PDB6ngv Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.829 Å
Binding residue
(original residue number in PDB)		P565 V567 S585 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		P264 V266 S284 W286 E291 Y405
Annotation score1
Binding affinityMOAD: Ki=47nM
BindingDB: Ki=47nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C114 R117 W286 E291
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:6ngv, PDBe:6ngv, PDBj:6ngv
PDBsum6ngv
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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