Structure of PDB 4wwh Chain A Binding Site BS01

Receptor Information

>4wwh Chain A (length=329) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

AKGTVGIAMPTKSSERWVADGQNMVDQFKAFGYDTDLQYGDDVVQNQVSQ
IENMITKGVKLLVIAPIDGSSLTNTLQHAADLKIPVISYDRLIKGTPNVD
YYATFDNTKVGVLQANYIVDTLGVADGKGPFNLELFAGSPDDNNATYFFQ
GAMSVLQPYIDSGKLVVKSGQTTFDQIATLRWDGGLAQSRMDNLLSQAYT
SGRVDAVLSPYDGISRGVISALKSAGYGNAAKPLPIVTGQDAELASVKSI
VAGEQTQTVFKDTRELAKAAVQEADAVLTGGTPQVNDTETYDNGVKVVPS
YLLDPVSVDKSNYKKVLIDSGYYTETQVQ

Ligand information

• Ligand ID: GAL
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.2: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.7.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• Formula: C6 H12 O6
• Name: beta-D-galactopyranose;
  beta-D-galactose;
  D-galactose;
  galactose
• ChEMBL: CHEMBL300520
• ZINC: ZINC000002597049
• PDB chain: 4wwh Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wwh CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM MYCOBACTERIUM SMEGMATIS (MSMEG_1704, TARGET EFI-510967) WITH BOUND D-GALACTOSE
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): R52 D126 R127 D178 N180 W218 D277 K297
• Binding residue (residue number reindexed from 1): R16 D90 R91 D142 N144 W182 D241 K261
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.6.3.17: Transferred entry: 7.5.2.8.

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4wwh, PDBe:4wwh, PDBj:4wwh
• PDBsum: 4wwh
• UniProt: A0QT42