Structure of PDB 4wt7 Chain B Binding Site BS01

Receptor Information

>4wt7 Chain B (length=290) Species: 311402 (Allorhizobium ampelinum S4)

SLKGKRIGISTAGTDHFFDLQAYNAQIAEVKRLGGEPLAVDAGRSDGKLV
AQLQTLIAQKPDAIVQLLGTLTVIDPWLKRARDAGIPVLTIDVGSSHSLN
NSTSDNWGIGKDLALQLVSDIGGEGNVVVFNGFYGVTPCAIRYDQLVNVI
KYFPKVKIIQPELRDVIPNTVQDAFAQVTAILNKYPEKGSIKAIWSAWDI
PQLGATQALAAAGRTEIKTYGVDGSPEVLQLVADPASPAAADVAQQPAEL
GRQAIQNVALLLSGKTLPRESYVPALLANKQTVNEVTRKL

Ligand information

• Ligand ID: X9X
• InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
• InChIKey: FBPFZTCFMRRESA-FBXFSONDSA-N
• SMILES:
  CACTVS 3.385: OC[CH](O)[CH](O)[CH](O)[CH](O)CO
  CACTVS 3.385: OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
  ACDLabs 12.01: OC(C(O)CO)C(O)C(O)CO
  OpenEye OEToolkits 1.9.2: C(C(C(C(C(CO)O)O)O)O)O
  OpenEye OEToolkits 1.9.2: C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O
• Formula: C6 H14 O6
• Name: D-allitol
• ZINC: ZINC000017836367
• PDB chain: 4wt7 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wt7 Crystal structure of an ABC transporter solute binding protein (IPR025997) from Agrobacterium vitis (Avi_5165, Target EFI-511223) with bound allitol
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H61 F63 D64 L113 D137 C184 R187 W243 D268
• Binding residue (residue number reindexed from 1): H16 F18 D19 L68 D92 C139 R142 W198 D223
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T135 H142 G153 G155 T224 A284
• Catalytic site (residue number reindexed from 1): T90 H97 G108 G110 T179 A239

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:4wt7, PDBe:4wt7, PDBj:4wt7
• PDBsum: 4wt7
• UniProt: B9K0E0