Structure of PDB 1m9j Chain B Binding Site BS03

Receptor Information
>1m9j Chain B (length=401) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPEQLLSQARDF
INQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRN
APRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITV
FPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWT
PGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRW
YALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVA
VCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKH
LENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW
K
Ligand information
Ligand IDCLW
InChIInChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKeyTZFWDZFKRBELIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Clc1ccc2OC(=O)Nc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)NC(=O)O2
ACDLabs 10.04Clc2cc1c(OC(=O)N1)cc2
FormulaC7 H4 Cl N O2
NameCHLORZOXAZONE;
5-CHLORO-2-BENZOXAZOLONE
ChEMBLCHEMBL1371
DrugBankDB00356
ZINCZINC000084843283
PDB chain1m9j Chain B Residue 907 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m9j Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Resolution2.43 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 score1
Binding affinityMOAD: 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

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Molecular Function

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Biological Process
External links
PDB RCSB:1m9j, PDBe:1m9j, PDBj:1m9j
PDBsum1m9j
PubMed12437348
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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