Structure of PDB 2qie Chain H Binding Site BS02

Receptor Information
>2qie Chain H (length=131) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQFEIVIEPIQTEQYREFTINEYQGAVVVFTGHVREWTKGVKTEYLEYE
AYIPMAEKKLAQIGDEINEKWPGTITSIVHRIGPLQISDIAVLIAVSSPH
RKDAYRANEYAIERIKEIVPIWKKEIKWQGH
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 K 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)		G26 R101
Binding residue
(residue number reindexed from 1)		G26 R101
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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