Structure of PDB 8fgm Chain C Binding Site BS03

Receptor Information
>8fgm Chain C (length=420) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPED
VATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLK
DTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVK
YATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPA
NVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIR
HPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRD
YCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVT
IVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLN
YRLTPSFEYQPDPWNTHVWK
Ligand information
Ligand IDXVA
InChIInChI=1S/C18H21F4N3/c1-25(2)6-5-11-7-12(17(20)15(19)8-11)3-4-14-9-13(18(21)22)10-16(23)24-14/h7-10,18H,3-6H2,1-2H3,(H2,23,24)
InChIKeyMBNBALAHMQJWSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C(F)F
CACTVS 3.385CN(C)CCc1cc(F)c(F)c(CCc2cc(cc(N)n2)C(F)F)c1
ACDLabs 12.01FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
FormulaC18 H21 F4 N3
Name4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8fgm Chain C Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8fgm Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q483 R486 F589 S590 G591 W592 E597
Binding residue
(residue number reindexed from 1)		Q181 R184 F287 S288 G289 W290 E295
Annotation score1
Enzymatic activity
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:8fgm, PDBe:8fgm, PDBj:8fgm
PDBsum8fgm
PubMed37433128
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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