Structure of PDB 8nse Chain B Binding Site BS05

Receptor Information
>8nse 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 IDNRG
InChIInChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
InChIKeyMRAUNPAHJZDYCK-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCCNC(=N)N[N+]([O-])=O)C(O)=O
ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)O)N
CACTVS 3.341N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(\NCCC[C@@H](C(=O)O)N)/N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(C(=O)O)N)N[N+](=O)[O-]
FormulaC6 H13 N5 O4
NameN-OMEGA-NITRO-L-ARGININE;
NNA
ChEMBLCHEMBL227744
DrugBankDB04223
ZINCZINC000019796052
PDB chain8nse Chain B Residue 706 [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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PDB8nse Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q249 P336 V338 S356 G357 W358 Y359 E363 N368
Binding residue
(residue number reindexed from 1)		Q181 P268 V270 S288 G289 W290 Y291 E295 N300
Annotation score2
Binding affinityBindingDB: IC50=1200nM,Ki=750nM
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:8nse, PDBe:8nse, PDBj:8nse
PDBsum8nse
PubMed11695891
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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