Structure of PDB 2rj8 Chain A Binding Site BS03
Receptor Information
>2rj8 Chain A (length=286) Species:
9606
(Homo sapiens) [
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FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRL
QNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPR
VTLGTGRQLSVLEVGAYKQDVSMRRMEMISCERRFLSEVDYLVCVDVDME
FRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYY
MGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKP
TKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAV
Ligand information
Ligand ID
UDP
InChI
InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey
XCCTYIAWTASOJW-XVFCMESISA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.0
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01
O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
Formula
C9 H14 N2 O12 P2
Name
URIDINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL130266
DrugBank
DB03435
ZINC
ZINC000004490939
PDB chain
2rj8 Chain A Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
2rj8
ABO(H) blood group A and B glycosyltransferases recognize substrate via specific conformational changes.
Resolution
1.69 Å
Binding residue
(original residue number in PDB)
F121 A122 I123 Y126 V184 R188 D211 V212 D213 K346
Binding residue
(residue number reindexed from 1)
F60 A61 I62 Y65 V121 R125 D146 V147 D148 K281
Annotation score
3
Enzymatic activity
Catalytic site (original residue number in PDB)
H233 M266 W300 E303 A343
Catalytic site (residue number reindexed from 1)
H168 M201 W235 E238 A278
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:2rj8
,
PDBe:2rj8
,
PDBj:2rj8
PDBsum
2rj8
PubMed
18192272
UniProt
P16442
|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)
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