Structure of PDB 7p5o Chain B Binding Site BS01

Receptor Information
>7p5o Chain B (length=558) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGSMSVQTVSIQPFTDQKPGTSGLRKKVKVFQQPHYSEAFVTSILLSIPE
GAEGAFLVIGGDGRYYNPEVIQKIAKISAAYGVKKLLIGQNGILSTPAAS
NLIRVRKATGGILLTASHNPGGPNADFGIKYNLCNGAPAPESVTNKIYET
SKSLTSYKIAEIPDVDTSTIGTKTYGPLEVEIVHSTSDYLKMLKEIFDFD
LIKEFLSTHKDFKVLFDGMHGVTGPYGVDIFVKELGLPQDSTMNCVPSPD
FNGGHPDPNLVYAHELVEAVDKKGIHFGAASDGDGDRNMIYGANTFVSPG
DSLAIIAHHAKLIPWFQKQGVYGLARSMPTSGAVDLVAKAQGLQSYEVPT
GWKFFCNLFDNKKISICGEESFGTGSNHIREKDGVWAIVAWLNIIAGVAK
QKPNETPSIASIQNEFWQTYGRTFFTRYDYENVDSDAANKLIANLSEKIN
NKDSFVGSTVSGRKVADAGNFAYTDLDGSVTKNQGLYVKFDDGSRLVVRL
SGTGSSGATIRLYIEKYESDKSKFGMNTQDYLKDNVALAMSLLKFKEYIG
REDPDVKT
Ligand information
Ligand IDG16
InChIInChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6-/m1/s1
InChIKeyRWHOZGRAXYWRNX-VFUOTHLCSA-M
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H](O[P](O)([O-])=O)[C@@H]1O
ACDLabs 10.04O=P([O-])(OC1OC(C(O)C(O)C1O)COP(=O)(O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)([O-])=O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)OP(=O)(O)[O-])O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(O)[O-])O)O)O)OP(=O)(O)O
FormulaC6 H13 O12 P2
Name1,6-di-O-phosphono-alpha-D-glucopyranose;
ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE;
1,6-di-O-phosphono-alpha-D-glucose;
1,6-di-O-phosphono-D-glucose;
1,6-di-O-phosphono-glucose
ChEMBL
DrugBank
ZINC
PDB chain7p5o Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p5o Targeting an essential step in the biosynthetic pathway of uridine diphosphate glucose in Aspergillus fumigatus
Resolution2.48 Å
Binding residue
(original residue number in PDB)
T18 R22 S114 H115 K127 D283 R284 T347 E366 S368 K379 R496 S498 G499 T500 R508
Binding residue
(residue number reindexed from 1)
T21 R25 S117 H118 K130 D286 R287 T350 E369 S371 K382 R499 S501 G502 T503 R511
Annotation score3
Enzymatic activity
Enzyme Commision number 5.4.2.2: phosphoglucomutase (alpha-D-glucose-1,6-bisphosphate-dependent).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004614 phosphoglucomutase activity
GO:0016853 isomerase activity
GO:0016868 intramolecular phosphotransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006006 glucose metabolic process
Cellular Component
GO:0005737 cytoplasm
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:7p5o, PDBe:7p5o, PDBj:7p5o
PDBsum7p5o
PubMed
UniProtQ4WY53|PGM_ASPFU Phosphoglucomutase (Gene Name=pgmA)

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