Structure of PDB 5c4e Chain A Binding Site BS03

Receptor Information
>5c4e Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRL
QNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPR
VTLGTGRQLSVLEVGAYKRDVSMRRMEMISDFCERRFLSEVDYLVCVDVD
MEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDF
YYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRH
KPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRN
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 chain5c4e Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c4e 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.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H233 F236 T245 M266 W300 E303 D326 H348
Binding residue
(residue number reindexed from 1)		H170 F173 T182 M203 W237 E240 D263 H285
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H233 M266 W300 E303 A343 R352
Catalytic site (residue number reindexed from 1) H170 M203 W237 E240 A280 R289
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5c4e, PDBe:5c4e, PDBj:5c4e
PDBsum5c4e
PubMed26374898
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

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