Structure of PDB 4c4t Chain A Binding Site BS01

Receptor Information
>4c4t Chain A (length=217) Species: 1358 (Lactococcus lactis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFKAVLFDLDGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKGVSRE
DSLQKILDLADKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLL
KDLRSNKIKIALASASKNGPFLLERMNLTGYFDAIADPAEVAASKPAPDI
FIAAAHAVGVAPSESIGLEDSQAGIQAIKDSGALPIGVGRPEDLGDDIVI
VPDTSHYTLEFLKEVWL
Ligand information
Ligand IDGRX
InChIInChI=1S/C7H14FO8P/c8-7(17(13,14)15)6-5(12)4(11)3(10)2(1-9)16-6/h2-7,9-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6-,7+/m1/s1
InChIKeyBUPRWODHUABASJ-GEGSFZHJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[C@@H](F)P(=O)(O)O)O)O)O)O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H](F)[P](O)(O)=O
OpenEye OEToolkits 1.9.2C(C1C(C(C(C(O1)C(F)P(=O)(O)O)O)O)O)O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](F)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(F)C1OC(C(O)C(O)C1O)CO
FormulaC7 H14 F O8 P
Name(1R)-1,5-anhydro-1-[(S)-fluoro(phosphono)methyl]-D-glucitol;
(S)-1-beta-phosphonofluoromethylene-1-deoxy-D-glucopyranose
ChEMBL
DrugBank
ZINCZINC000098208969
PDB chain4c4t Chain A Residue 1218 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c4t Alpha-Fluorophosphonates Reveal How a Phosphomutase Conserves Transition State Conformation Over Hexose Recognition in its Two-Step Reaction.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D10 H20 L44 G46 V47 R49 S116
Binding residue
(residue number reindexed from 1)		D10 H20 L44 G46 V47 R49 S116
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D8 L9 D10 T16 K45 S114 A115 K145 E169 D170
Catalytic site (residue number reindexed from 1) D8 L9 D10 T16 K45 S114 A115 K145 E169 D170
Enzyme Commision number 5.4.2.6: beta-phosphoglucomutase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008801 beta-phosphoglucomutase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c4t, PDBe:4c4t, PDBj:4c4t
PDBsum4c4t
PubMed25104750
UniProtP71447|PGMB_LACLA Beta-phosphoglucomutase (Gene Name=pgmB)

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