Structure of PDB 1m8h Chain B Binding Site BS03

Receptor Information
>1m8h Chain B (length=412) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATCLGSIMNPKSLTRGPRDKPTPLEELLP
HAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATK
MAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNIR
SAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLCI
DLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQE
LGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNI
LEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTASE
SFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYY
QIEPWKTHIWQN
Ligand information
Ligand ID6NI
InChIInChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
InChIKeyORZRMRUXSPNQQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2cn[nH]c2cc1[N+](=O)[O-]
CACTVS 3.341[O-][N+](=O)c1ccc2cn[nH]c2c1
ACDLabs 10.04[O-][N+](=O)c1ccc2c(c1)nnc2
FormulaC7 H5 N3 O2
Name6-NITROINDAZOLE
ChEMBLCHEMBL54277
DrugBankDB03100
ZINCZINC000004127238
PDB chain1m8h 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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PDB1m8h Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Resolution2.85 Å
Binding residue
(original residue number in PDB)		P344 N364 W366 Y367 E371
Binding residue
(residue number reindexed from 1)		P259 N279 W281 Y282 E286
Annotation score1
Binding affinityBindingDB: IC50=20000nM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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:1m8h, PDBe:1m8h, PDBj:1m8h
PDBsum1m8h
PubMed12437348
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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