Structure of PDB 5c49 Chain A Binding Site BS02

Receptor Information
>5c49 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRL
QNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPR
VTLGTGRQLSVLEVGVSMRRMEMISFCERRFLSEVDYLVCVDVDMEFRDH
VGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAF
FGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVL
SPEYLWDQQLLGWPAVLRKLRFTAVPK
Ligand information
Ligand ID4YA
InChIInChI=1S/C18H34O10/c1-3-4-5-6-7-25-18-16(14(23)12(21)10(8-19)27-18)28-17-15(24)13(22)11(20)9(2)26-17/h9-24H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15-,16+,17-,18+/m0/s1
InChIKeyFTONAEAQJAJCLK-LYVNYESWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O
CACTVS 3.385CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.9.2CCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)O)O)O
OpenEye OEToolkits 1.9.2CCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O
ACDLabs 12.01C1(C(O)C(O)C(O)C(O1)C)OC2C(OCCCCCC)OC(CO)C(C2O)O
FormulaC18 H34 O10
Namehexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
ChEMBL
DrugBank
ZINCZINC000016052534
PDB chain5c49 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5c49 High Resolution Structures of the Human ABO(H) Blood Group Enzymes in Complex with Donor Analogs Reveal That the Enzymes Utilize Multiple Donor Conformations to Bind Substrates in a Stepwise Manner.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		H233 F236 T245 W300 E303 D326
Binding residue
(residue number reindexed from 1)		H164 F167 T176 W231 E234 D257
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H233 M266 W300 E303 A343
Catalytic site (residue number reindexed from 1) H164 M197 W231 E234 A274
Enzyme Commision number 2.4.1.37: fucosylgalactoside 3-alpha-galactosyltransferase.
2.4.1.40: glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase.
Gene Ontology
Molecular Function
GO:0016758 hexosyltransferase activity
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5c49, PDBe:5c49, PDBj:5c49
PDBsum5c49
PubMed26374898
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

[Back to BioLiP]