Structure of PDB 1m9t Chain A Binding Site BS03

Receptor Information
>1m9t Chain A (length=413) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSCLGSIMNPKSLTRGPRDKPTPLEELL
PHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFAT
KMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNI
RSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLC
IDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQ
ELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYN
ILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTAS
ESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYY
YQIEPWKTHIWQN
Ligand information
Ligand IDINE
InChIInChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
InChIKeyNFSTZPMYAZRZPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1cccc2c1nnc2Br
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)[N+](=O)[O-])[nH]nc2Br
CACTVS 3.341[O-][N+](=O)c1cccc2c(Br)n[nH]c12
FormulaC7 H4 Br N3 O2
Name3-BROMO-7-NITROINDAZOLE
ChEMBLCHEMBL479014
DrugBankDB01997
ZINCZINC000003870920
PDB chain1m9t 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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PDB1m9t Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P344 F363 N364 G365 W366 Y367 M368 E371
Binding residue
(residue number reindexed from 1)		P260 F279 N280 G281 W282 Y283 M284 E287
Annotation score1
Binding affinityBindingDB: IC50=2200nM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
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:1m9t, PDBe:1m9t, PDBj:1m9t
PDBsum1m9t
PubMed12437348
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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