Structure of PDB 4ytq Chain A Binding Site BS02

Receptor Information

>4ytq Chain A (length=294) Species: 36746 (Pseudomonas cichorii)

MNKVGMFYTYWSTEWMVDFPATAKRIAGLGFDLMEISLGEFHNLSDAKKR
ELKAVADDLGLTVMCSIGLKSEYDFASPDKSVRDAGTEYVKRLLDDCHLL
GAPVFAGLTFCAWPQSPPLDMKDKRPYVDRAIESVRRVIKVAEDYGIIYA
LEVVNRFEQWLCNDAKEAIAFADAVDSPACKVQLDTFHMNIEETSFRDAI
LACKGKMGHFHLGEANRLPPGEGRLPWDEIFGALKEIGYDGTIVMEPFMR
KGGSVSRAVGVWRDMSNGATDEEMDERARRSLQFVRDKLAGSRS

Ligand information

• Ligand ID: TGD
• InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+/m1/s1
• InChIKey: IXDZFGATLNCIOI-PBXRRBTRSA-N
• SMILES:
  CACTVS 3.385: CC(=O)[CH](O)[CH](O)[CH](O)CO
  OpenEye OEToolkits 1.9.2: CC(=O)C(C(C(CO)O)O)O
  ACDLabs 12.01: CC(=O)C(O)C(O)C(CO)O
  CACTVS 3.385: CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO
  OpenEye OEToolkits 1.9.2: CC(=O)[C@H]([C@H]([C@@H](CO)O)O)O
• Formula: C6 H12 O5
• Name: 1-deoxy-D-tagatose
• ChEMBL: CHEMBL4535505
• PDB chain: 4ytq Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ytq X-ray structures of the Pseudomonas cichorii D-tagatose 3-epimerase mutant form C66S recognizing deoxy sugars as substrates
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F7 W113 E152 E158 H188 H211 R217 E246
• Binding residue (residue number reindexed from 1): F7 W113 E152 E158 H188 H211 R217 E246
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 5.1.3.31: D-tagatose 3-epimerase.

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4ytq, PDBe:4ytq, PDBj:4ytq
• PDBsum: 4ytq
• PubMed: 27368739
• UniProt: O50580|DT3E_PSECI D-tagatose 3-epimerase