Structure of PDB 1m9q Chain A Binding Site BS03

Receptor Information
>1m9q Chain A (length=400) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPEQLLSQARDF
INQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRN
APRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITV
FPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWT
PGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRW
YALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVA
VCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKH
LENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW
Ligand information
Ligand ID5NI
InChIInChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
InChIKeyWSGURAYTCUVDQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)c1ccc2[nH]ncc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1[N+](=O)[O-])cn[nH]2
ACDLabs 10.04[O-][N+](=O)c1cc2c(cc1)nnc2
FormulaC7 H5 N3 O2
Name5-NITROINDAZOLE
ChEMBLCHEMBL165372
DrugBankDB04534
ZINCZINC000000156104
PDB chain1m9q Chain A Residue 907 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m9q Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Resolution2.01 Å
Binding residue
(original residue number in PDB)		V336 W356 Y357 M358 E361
Binding residue
(residue number reindexed from 1)		V256 W276 Y277 M278 E281
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
Catalytic site (residue number reindexed from 1) C104 R107 W276 E281
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1m9q, PDBe:1m9q, PDBj:1m9q
PDBsum1m9q
PubMed12437348
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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