Structure of PDB 1m8h Chain A Binding Site BS03

Receptor Information
>1m8h 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 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 A Residue 906 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 V346 F363 N364 G365 W366 Y367
Binding residue
(residue number reindexed from 1)		P260 V262 F279 N280 G281 W282 Y283
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) 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1m8h, PDBe:1m8h, PDBj:1m8h
PDBsum1m8h
PubMed12437348
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

[Back to BioLiP]