Structure of PDB 4zu4 Chain C Binding Site BS01

Receptor Information

>4zu4 Chain C (length=146) Species: 318161 (Shewanella denitrificans OS217)

GHMSNNFELKLQMSKVKGVSLHKFHLVNDLRGNLSVGEFEKDIPFTPKRY
FTVFGVPNKEVRGEHAHKECKQFLICVSGNCSVLVDDGENREEYVLDSID
KGIYLPPMTWGVQYKYSKDAVLLVFASHYYDSDDYIRDYSTFKQMR

Ligand information

• Ligand ID: 4TG
• InChI: InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1
• InChIKey: QULUVRDLMBXPHO-GJSHGOAISA-N
• SMILES:
  ACDLabs 12.01: O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(NC=O)C(O)C3O)C)O)O)C
  OpenEye OEToolkits 1.7.6: C[C@@H]1[C@H]([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)NC=O
  OpenEye OEToolkits 1.7.6: CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=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)[C@@H]1NC=O
  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)[CH]1NC=O
• Formula: C17 H27 N3 O15 P2
• Name: dTDP-4,6-dideoxy-4-formamido-glucose
• ZINC: ZINC000098208499
• PDB chain: 4zu4 Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zu4 Bacterial Sugar 3,4-Ketoisomerases: Structural Insight into Product Stereochemistry.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): R205 F207 R218 G219 H221 H223 Q228 Q269 Y286 Y291
• Binding residue (residue number reindexed from 1): R49 F51 R62 G63 H65 H67 Q72 Q113 Y130 Y135
• Annotation score: 1

External links

• PDB: RCSB:4zu4, PDBe:4zu4, PDBj:4zu4
• PDBsum: 4zu4
• PubMed: 26125548
• UniProt: Q12KT8