Structure of PDB 1m8d Chain A Binding Site BS03

Receptor Information
>1m8d Chain A (length=416) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSDKSCLGSIMNPKSLTRGPRDKPTPLE
ELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELI
FATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNN
GNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFT
QLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYE
WFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQ
RYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHH
TASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSP
FYYYQIEPWKTHIWQN
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 chain1m8d Chain A Residue 906 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m8d Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Resolution2.35 Å
Binding residue
(original residue number in PDB)		P344 F363 N364 W366 Y367
Binding residue
(residue number reindexed from 1)		P263 F282 N283 W285 Y286
Annotation score1
Binding affinityMOAD: Kd~4.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C113 R116 W285 E290
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1m8d, PDBe:1m8d, PDBj:1m8d
PDBsum1m8d
PubMed12437348
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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