Structure of PDB 5ci5 Chain B Binding Site BS01

Receptor Information

>5ci5 Chain B (length=392) Species: 416591 (Pseudothermotoga lettingae TMO)

SKTLTIWIGGQVAELDETWNSVIKTFEEKYGISVEVQLFGFDTYYDKLVT
ALQAGKGPDLAFADLGGWVPTFAEKGWLEPMEEHLKNWEGTAQIWPNLWP
TVTYKKIRYGLPWYTDCRLLLYNKAMFEKAGLNPDNPPKTWDELLDAALK
ITDTKNRIYGYGVSGTKTEHTTLGYMMFLYAAGGKLLTDDYSKAAFDSPE
GLKALKFYTDLAKKYNVSPNAIQYHEDDYRNMMAQNRVAMAIGGPWSFPL
IEAANPDIAGKYSVALHPYDAKPASVLGGWALVIPSSSPNKEDAWKLAEY
LTSFDVWMKWVEEKGGPMPTRMDVCKKSKLANDVKWQIIFETFPHAVARP
PIPQYPQISEQIQTMVQRVLLGELTPEEAIKIAAENVNKILG

Ligand information

• Ligand ID: T6T
• InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1
• InChIKey: LKDRXBCSQODPBY-VANKVMQKSA-N
• SMILES:
  CACTVS 3.385: OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(OCC(C1O)O)(CO)O
  CACTVS 3.385: OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
  OpenEye OEToolkits 2.0.6: C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O
  OpenEye OEToolkits 2.0.6: C1C(C(C(C(O1)(CO)O)O)O)O
• Formula: C6 H12 O6
• Name: alpha-D-tagatopyranose;
  alpha-D-tagatose;
  D-tagatose;
  tagatose
• ChEMBL: CHEMBL3183898
• ZINC: ZINC000003830878
• PDB chain: 5ci5 Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ci5 Crystal Structure of an ABC transporter Solute Binding Protein from Thermotoga Lettingae TMO (Tlet_1705, TARGET EFI-510544) bound with alpha-D-Tagatose
• Resolution: 1.61 Å
• Binding residue (original residue number in PDB): Q29 D82 Y132 D134 R136 W264 G296 G297 W298 R367
• Binding residue (residue number reindexed from 1): Q11 D64 Y114 D116 R118 W246 G278 G279 W280 R349
• Annotation score: 4

External links

• PDB: RCSB:5ci5, PDBe:5ci5, PDBj:5ci5
• PDBsum: 5ci5
• UniProt: A8F7X5