Structure of PDB 2i58 Chain A Binding Site BS01

Receptor Information

>2i58 Chain A (length=385) Species: 170187 (Streptococcus pneumoniae TIGR4)

STVTIEYFNQKKEMTKTLEEITRDFEKENPKIKVKVVNVPNAGEVLKTRV
LAGDVPDVVNIYPQSIELQEWAKAGVFEDLSNKDYLKRVKNGYAEKYAVN
EKVYNVPFTANAYGIYYNKDKFEELGLKVPETWDEFEQLVKDIVAKGQTP
FGIAGADAWTLNGYNQLAFATATGGGKEANQYLRYSQPNAIKLSDPIMKD
DIKVMDILRINGSKQKNWEGAGYTDVIGAFARGDVLMTPNGSWAITAINE
QKPNFKIGTFMIPGKEKGQSLTVGAGDLAWSISATTKHPKEANAFVEYMT
RPEVMQKYYDVDGSPTAIEGVKQAGEDSPLAGMTEYAFTDRHLVWLQQYW
TSEADFHTLTMNYVLTGDKQGMVNDLNAFFNPMKM

Ligand information

• Ligand ID: GLA
• 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-PHYPRBDBSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-galactopyranose;
  alpha-D-galactose;
  D-galactose;
  galactose;
  ALPHA D-GALACTOSE
• ChEMBL: CHEMBL1233058
• ZINC: ZINC000000901155
• PDB chain: 2i58 Chain C Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2i58 Crystal structure of apo and bound forms of RafE from Streptococcus pneumoniae
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y65 Q67 N165 W348 Q350 E356
• Binding residue (residue number reindexed from 1): Y62 Q64 N162 W345 Q347 E353
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

External links

• PDB: RCSB:2i58, PDBe:2i58, PDBj:2i58
• PDBsum: 2i58
• UniProt: A0A0H2URJ7