Structure of PDB 1m9j Chain B Binding Site BS03
Receptor Information
>1m9j Chain B (length=401) Species:
9606
(Homo sapiens) [
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KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPEQLLSQARDF
INQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRN
APRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITV
FPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWT
PGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRW
YALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVA
VCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKH
LENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW
K
Ligand information
Ligand ID
CLW
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey
TZFWDZFKRBELIQ-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Clc1ccc2OC(=O)Nc2c1
OpenEye OEToolkits 1.5.0
c1cc2c(cc1Cl)NC(=O)O2
ACDLabs 10.04
Clc2cc1c(OC(=O)N1)cc2
Formula
C7 H4 Cl N O2
Name
CHLORZOXAZONE;
5-CHLORO-2-BENZOXAZOLONE
ChEMBL
CHEMBL1371
DrugBank
DB00356
ZINC
ZINC000084843283
PDB chain
1m9j Chain B Residue 907 [
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Receptor-Ligand Complex Structure
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PDB
1m9j
Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Resolution
2.43 Å
Binding residue
(original residue number in PDB)
F353 W356 Y357 M358 E361
Binding residue
(residue number reindexed from 1)
F273 W276 Y277 M278 E281
Annotation score
1
Binding affinity
MOAD
: Kd~0.6uM
BindingDB: IC50=8700nM
Enzymatic activity
Catalytic site (original residue number in PDB)
C184 R187 W356 E361
Catalytic site (residue number reindexed from 1)
C104 R107 W276 E281
Enzyme Commision number
1.14.13.39
: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517
nitric-oxide synthase activity
GO:0020037
heme binding
Biological Process
GO:0006809
nitric oxide biosynthetic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1m9j
,
PDBe:1m9j
,
PDBj:1m9j
PDBsum
1m9j
PubMed
12437348
UniProt
P29474
|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)
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