Structure of PDB 1d0c Chain B Binding Site BS02

Receptor Information
>1d0c Chain B (length=414) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPG
PPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLR
ESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIK
YATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPA
NVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLE
HPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRN
LCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVT
IVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVN
YILSPAFRYQPDPW
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 chain1d0c Chain A Residue 766 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1d0c Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		S104 R367 W449
Binding residue
(residue number reindexed from 1)		S36 R299 W381
Annotation score1
Binding affinityBindingDB: IC50=2000nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C118 R121 W290 E295
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:1d0c, PDBe:1d0c, PDBj:1d0c
PDBsum1d0c
PubMed11695891
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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