Structure of PDB 1m9k Chain B Binding Site BS03

Receptor Information
>1m9k Chain B (length=401) 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
K
Ligand information
Ligand ID7NI
InChIInChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
InChIKeyPQCAUHUKTBHUSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)c1cccc2cn[nH]c12
OpenEye OEToolkits 1.5.0c1cc2cn[nH]c2c(c1)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1cccc2c1nnc2
FormulaC7 H5 N3 O2
Name7-NITROINDAZOLE
ChEMBLCHEMBL247378
DrugBankDB02207
ZINCZINC000006473422
PDB chain1m9k Chain B Residue 907 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m9k 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)		P334 G355 W356 Y357 E361
Binding residue
(residue number reindexed from 1)		P254 G275 W276 Y277 E281
Annotation score1
Binding affinityMOAD: Kd~250uM
BindingDB: IC50=2500nM
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:1m9k, PDBe:1m9k, PDBj:1m9k
PDBsum1m9k
PubMed12437348
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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