Structure of PDB 7yt0 Chain B Binding Site BS01

Receptor Information
>7yt0 Chain B (length=311) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRALVTGAAGFIGSTLVDRLLADGHSVVGLDNFATGRATNLEHLADNSAH
VFVEADIVTADLHAILEQHRPEVVFHLAAQIDVRRSVADPQFDAAVNVIG
TVRLAEAARQTGVRKIVHTSSGGSIYGTPPEYPTPETAPTDPASPYAAGK
VAGEIYLNTFRHLYGLDCSHIAPANVYGPRQDPHGEAGVVAIFAQALLSG
KPTRVFGDGTNTRDYVFVDDVVDAFVRVSADVGGGLRFNIGTGKETSDRQ
LHSAVAAAVGGPDDPEFHPPRLGDLKRSCLDIGLAERVLGWRPQIELADG
VRRTVEYFRHK
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7yt0 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7yt0 Crystal Structure of UDP-glucose 4-epimerase (Rv3634c) in complex with UDP-galactose from Mycobacterium tuberculosis
Resolution1.76 Å
Binding residue
(original residue number in PDB)		G7 G10 F11 I12 D31 N32 F33 T35 G36 D56 I57 L77 A78 A79 V96 T119 Y146 K150 P173 V176
Binding residue
(residue number reindexed from 1)		G7 G10 F11 I12 D31 N32 F33 T35 G36 D56 I57 L77 A78 A79 V96 T119 Y146 K150 P173 V176
Annotation score1
Enzymatic activity
Enzyme Commision number 5.1.3.2: UDP-glucose 4-epimerase.
Gene Ontology
Molecular Function
GO:0003978 UDP-glucose 4-epimerase activity
GO:0016853 isomerase activity
Biological Process
GO:0006012 galactose metabolic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7yt0, PDBe:7yt0, PDBj:7yt0
PDBsum7yt0
PubMed
UniProtP9WN67|GALE_MYCTU UDP-glucose 4-epimerase (Gene Name=galE1)

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