Structure of PDB 1foi Chain A Binding Site BS03
Receptor Information
>1foi Chain A (length=416) Species:
9913
(Bos taurus) [
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPS
PGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYH
LRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNH
IKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGD
PANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVP
LEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGT
RNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAK
VTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEM
VNYILSPAFRYQPDPW
Ligand information
Ligand ID
14W
InChI
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
InChIKey
RODUKNYOEVZQPR-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC(=N)NCc1cccc(CN)c1
ACDLabs 10.04
[N@H]=C(NCc1cccc(c1)CN)C
OpenEye OEToolkits 1.5.0
[H]N=C(C)NCc1cccc(c1)CN
OpenEye OEToolkits 1.5.0
[H]/N=C(/C)\NCc1cccc(c1)CN
Formula
C10 H15 N3
Name
N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
ChEMBL
CHEMBL107251
DrugBank
DB02044
ZINC
ZINC000003870614
PDB chain
1foi Chain A Residue 810 [
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Receptor-Ligand Complex Structure
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PDB
1foi
Crystallographic studies on endothelial nitric oxide synthase complexed with nitric oxide and mechanism-based inhibitors.
Resolution
1.93 Å
Binding residue
(original residue number in PDB)
V338 W358 E363
Binding residue
(residue number reindexed from 1)
V272 W292 E297
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
C186 R189 W358 E363
Catalytic site (residue number reindexed from 1)
C120 R123 W292 E297
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:1foi
,
PDBe:1foi
,
PDBj:1foi
PDBsum
1foi
PubMed
11331003
UniProt
P29473
|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)
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