Structure of PDB 4o9g Chain A Binding Site BS01

Receptor Information

>4o9g Chain A (length=138) Species: 1517 (Thermoanaerobacterium thermosaccharolyticum)

MLYNVALIKFKDIADKYGHLTPIEGKIDIPFDIKRVYYITKVDKDITRGY
NSHKKLHQVLICLNGSVKIRLKIPDEEKIIELNDPSVGLYIGPLVWREMF
DFTEGCVLLVLASEYYDETDYIRNYDFYIDEAKKRFLE

Ligand information

• Ligand ID: T46
• InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1
• InChIKey: PSXWNITXWWECNY-UCBTUHGZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O
  ACDLabs 12.01: O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(O)C3O)C)O)O)C
  CACTVS 3.385: C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)C1=O
  OpenEye OEToolkits 1.7.6: C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
  CACTVS 3.385: C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)C1=O
• Formula: C16 H24 N2 O15 P2
• Name: dTDP-4-keto-6-deoxyglucose
• ZINC: ZINC000018206939
• PDB chain: 4o9g Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4o9g The molecular architecture of QdtA, a sugar 3,4-ketoisomerase from Thermoanaerobacterium thermosaccharolyticum.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R35 Y37 R48 G49 H53 R97 M99 Y116 Y121 R123
• Binding residue (residue number reindexed from 1): R35 Y37 R48 G49 H53 R97 M99 Y116 Y121 R123
• Annotation score: 4

External links

• PDB: RCSB:4o9g, PDBe:4o9g, PDBj:4o9g
• PDBsum: 4o9g
• PubMed: 24616215
• UniProt: Q6TFC5