Structure of PDB 2qie Chain E Binding Site BS02

Receptor Information
>2qie Chain E (length=136) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQFEIVIEPIQTEQYREFTINEYQGAVVVFTGHVREWTKGVKTEYLEYE
AYIPMAEKKLAQIGDEINEKWPGTITSIVHRIGPLQISDIAVLIAVSSPH
RKDAYRANEYAIERIKEIVPIWKKEIWEDGSKWQGH
Ligand information
Ligand ID8CS
InChIInChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/t2-,3+,6+,9-/m1/s1
InChIKeyPWFXLXMPGSLEOZ-RNCCKPSGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=O)O[CH]4C3=O)C(=O)N1
ACDLabs 10.04O=C2C4OP(=O)(O)OCC4OC3NC=1N=C(N)NC(=O)C=1NC23
OpenEye OEToolkits 1.5.0C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)O
OpenEye OEToolkits 1.5.0C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)O[P@@](=O)(O1)O
CACTVS 3.341NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P@](O)(=O)O[C@@H]4C3=O)C(=O)N1
FormulaC10 H12 N5 O7 P
Name(2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE
ChEMBL
DrugBank
ZINCZINC000058631721
PDB chain2qie Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qie Crystal structure of a molybdopterin synthase-precursor Z complex: insight into its sulfur transfer mechanism and its role in molybdenum cofactor deficiency.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H34 R36 L47 K116 K123
Binding residue
(residue number reindexed from 1)		H34 R36 L47 K116 K123
Annotation score4
Enzymatic activity
Enzyme Commision number 2.8.1.12: molybdopterin synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0030366 molybdopterin synthase activity
Biological Process
GO:0006777 Mo-molybdopterin cofactor biosynthetic process
GO:0032324 molybdopterin cofactor biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qie, PDBe:2qie, PDBj:2qie
PDBsum2qie
PubMed18092812
UniProtP65401|MOAE_STAAN Molybdopterin synthase catalytic subunit (Gene Name=moaE)

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