Structure of PDB 1mjt Chain B Binding Site BS04

Receptor Information
>1mjt Chain B (length=347) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHLFKEAQAFIENMYKECHYETQIINKRLHDIELEIKETGTYTHTEEELI
YGAKMAWRNSNRCIGRLFWDSLNVIDARDVTDEASFLSSITYHITQATNE
GKLKPYITIYAPKDGPKIFNNQLIRYAGYDNCGDPAEKEVTRLANHLGWK
GKGTNFDVLPLIYQLPNESVKFYEYPTSLIKEVPIEHNHYPKLRKLNLKW
YAVPIISNMDLKIGGIVYPTAPFNGWYMVTEIGVRNFIDDYRYNLLEKVA
DAFEFDTLKNNSFNKDRALVELNYAVYHSFKKEGVSIVDHLTAAKQFELF
ERNEAQQGRQVTGKWSWLAPPLSPTLTSNYHHGYDNTVKDPNFFYKK
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain1mjt Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		W56 R61 C62 F222 G224 W225 E230 W316 F342 Y344
Binding residue
(residue number reindexed from 1)		W57 R62 C63 F223 G225 W226 E231 W317 F343 Y345
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C62 R65 W225 E230
Catalytic site (residue number reindexed from 1) C63 R66 W226 E231
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
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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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