Structure of PDB 4wut Chain A Binding Site BS01

Receptor Information

>4wut Chain A (length=290) Species: 311402 (Allorhizobium ampelinum S4)

GEIAVIVKTVNSTFWQNVQKGADAAIGKQKAHTITFQGPAAESAIADQVN
MVENAVNRKVDAILLAPSDPDALVPAVKKAWEARIPVVIIDSMLSKDAEK
YYQAFLATDNKAAGELAAKAMIQKVGTEGKIAVMSYVAGAGSEIGRVGGF
TDYIKANSKLQIVGPYYSQSQMATALNQTTDVLAANADLKGIFGANEPTA
IGMGRAIKQAGKAGKLVAIGFDGNQDLQEFVKDGTLEATVVQGSYQMGEK
GVDTLLKLLSKEKVEKFIDTGVVVVTKQNIDKPEAKNVLY

Ligand information

• Ligand ID: FCB
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: SHZGCJCMOBCMKK-FPRJBGLDSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  OpenEye OEToolkits 1.5.0: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: beta-D-fucopyranose;
  beta-D-fucose;
  6-deoxy-beta-D-galactopyranose;
  D-fucose;
  fucose
• DrugBank: DB04062
• ZINC: ZINC000001532816
• PDB chain: 4wut Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wut CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM AGROBACTERIUM VITIS (Avi_5133, TARGET EFI-511220) WITH BOUND D-FUCOSE
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): K31 W38 E65 D114 R169 N219 D245 Q265
• Binding residue (residue number reindexed from 1): K8 W15 E42 D91 R146 N196 D222 Q242
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:4wut, PDBe:4wut, PDBj:4wut
• PDBsum: 4wut
• UniProt: B9K0B2