Structure of PDB 3zgg Chain A Binding Site BS01

Receptor Information
>3zgg Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRL
QNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPR
VTLGTGRQLSVLEVDVSMRRMEMISDFCFLSEVDYLVCVDVDMEFRDHVG
VEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFYYGGAFFG
GSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSP
EYLWDQQLLGWPAVLRKLRFTAVP
Ligand information
Ligand IDIUG
InChIInChI=1S/C22H31N3O19P2/c26-14-5-6-24(22(32)23-14)20-18(30)16(28)13(41-20)9-40-45(35,36)44-46(37,38)43-21-19(31)17(29)15(27)12(42-21)8-39-7-10-3-1-2-4-11(10)25(33)34/h1-6,12-13,15-21,25,27-31H,7-9H2,(H,33,34)(H,35,36)(H,37,38)(H,23,26,32)/t12-,13-,15+,16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyNGBDXGVIYRIOPC-DZEIOYJHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O)[N+](=O)O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)COCC2C(C(C(C(O2)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O)[N+](=O)O
CACTVS 3.370O[CH]1[CH](O)[CH](COCc2ccccc2[N+](O)=O)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]1O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](COCc2ccccc2[N+](O)=O)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H]1O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)COCc4ccccc4N(=O)O)O)O
FormulaC22 H30 N3 O19 P2
Name1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE
ChEMBL
DrugBank
ZINC
PDB chain3zgg Chain A Residue 1346 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3zgg Structures of a Human Blood Group Glycosyltransferase in Complex with a Photo-Activatable Udp-Gal Derivative Reveal Two Different Binding Conformations
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F121 I123 Y126 V184 S185 R188 D211 V212 D213 W300 H301 D302 E303
Binding residue
(residue number reindexed from 1)		F60 I62 Y65 V116 S117 R120 D140 V141 D142 W229 H230 D231 E232
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H233 G266 W300 E303 A343
Catalytic site (residue number reindexed from 1) H162 G195 W229 E232 A272
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:3zgg, PDBe:3zgg, PDBj:3zgg
PDBsum3zgg
PubMed25084373
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

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