Structure of PDB 3zgf Chain B Binding Site BS02

Receptor Information
>3zgf Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNT
TIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTL
GTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDM
EFRDHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFY
YGGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHK
PTKVLSPEYLWDQQLLGWPAVLRKLRFTAVP
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 chain3zgf Chain B Residue 452 [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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PDB3zgf Structures of a Human Blood Group Glycosyltransferase in Complex with a Photo-Activatable Udp-Gal Derivative Reveal Two Different Binding Conformations
Resolution1.701 Å
Binding residue
(original residue number in PDB)		F121 I123 Y126 V184 R188 D211 V212 D213 H233 P234 E303 D326 L329
Binding residue
(residue number reindexed from 1)		F57 I59 Y62 V120 R124 D147 V148 D149 H169 P170 E239 D262 L265
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H233 G266 W300 E303 A343
Catalytic site (residue number reindexed from 1) H169 G202 W236 E239 A279
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:3zgf, PDBe:3zgf, PDBj:3zgf
PDBsum3zgf
PubMed25084373
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

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