Structure of PDB 1mjt Chain A Binding Site BS05

Receptor Information
>1mjt Chain A (length=346) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLFKEAQAFIENMYKECHYETQIINKRLHDIELEIKETGTYTHTEEELIY
GAKMAWRNSNRCIGRLFWDSLNVIDARDVTDEASFLSSITYHITQATNEG
KLKPYITIYAPKDGPKIFNNQLIRYAGYDNCGDPAEKEVTRLANHLGWKG
KGTNFDVLPLIYQLPNESVKFYEYPTSLIKEVPIEHNHYPKLRKLNLKWY
AVPIISNMDLKIGGIVYPTAPFNGWYMVTEIGVRNFIDDYRYNLLEKVAD
AFEFDTLKNNSFNKDRALVELNYAVYHSFKKEGVSIVDHLTAAKQFELFE
RNEAQQGRQVTGKWSWLAPPLSPTLTSNYHHGYDNTVKDPNFFYKK
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1mjt Chain A Residue 701 [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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PDB1mjt Crystal Structure of SANOS, a Bacterial Nitric Oxide Synthase Oxygenase Protein from Staphylococcus aureus
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W314 Y329 H330 H331
Binding residue
(residue number reindexed from 1)		W314 Y329 H330 H331
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C62 R65 W225 E230
Catalytic site (residue number reindexed from 1) C62 R65 W225 E230
Enzyme Commision number 1.14.14.47: nitric-oxide synthase (flavodoxin).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1mjt, PDBe:1mjt, PDBj:1mjt
PDBsum1mjt
PubMed12467576
UniProtP0A004|NOSO_STAAU Nitric oxide synthase oxygenase (Gene Name=nos)

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