Structure of PDB 1d0o Chain B Binding Site BS05

Receptor Information
>1d0o 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 chain1d0o Chain B Residue 761 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1d0o Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P336 F355 S356 G357 W358 Y359 E363
Binding residue
(residue number reindexed from 1)		P268 F287 S288 G289 W290 Y291 E295
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
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Biological Process
External links
PDB RCSB:1d0o, PDBe:1d0o, PDBj:1d0o
PDBsum1d0o
PubMed11695891
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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