Structure of PDB 5cxy Chain B Binding Site BS01

Receptor Information
>5cxy Chain B (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWKFNRTAFLHQRQEILQHVDVIKNFSLTKNSVRIGQLMHYDYSSHKYVF
SISNNFRSLLPDVSPIMNKHYNICAVVGNSGILTGSQCGQEIDKSDFVFR
CNFAPTEAFQRDVGRKTNLTTFNPSILEKYYNNLLTIQDRNNFFLSLKKL
DGAILWIPAFFFHTSATVTRTLVDFFVEHRGQLKVQLAWPGNIMQHVNRY
WKNKHLSPKRLSTGILMYTLASAICEEIHLYGFWPFGFDPNTREDLPYHY
YDKKGTKFTTKWQESHQLPAEFQLLYRMHGEGLTKLTLSHCA
Ligand information
Ligand ID55T
InChIInChI=1S/C18H24N4O12P2/c1-9(23)20-11-4-2-3-10(7-11)17(35(27,28)29)34-36(30,31)32-8-12-14(24)15(25)16(33-12)22-6-5-13(19)21-18(22)26/h2-7,12,14-17,24-25H,8H2,1H3,(H,20,23)(H,30,31)(H2,19,21,26)(H2,27,28,29)/t12-,14-,15-,16-,17+/m1/s1
InChIKeyDIZKZDHPUBLUSO-NHMWIVBRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cccc(c1)[C@@H](O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[P](O)(O)=O
OpenEye OEToolkits 1.9.2CC(=O)Nc1cccc(c1)C(OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)P(=O)(O)O
OpenEye OEToolkits 1.9.2CC(=O)Nc1cccc(c1)[C@@H](OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)P(=O)(O)O
CACTVS 3.385CC(=O)Nc1cccc(c1)[CH](O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)[P](O)(O)=O
ACDLabs 12.01N1(C=CC(=NC1=O)N)C2C(C(C(O2)COP(=O)(O)OC(P(O)(=O)O)c3cc(ccc3)NC(C)=O)O)O
FormulaC18 H24 N4 O12 P2
Name5'-O-[(R)-[(S)-[3-(acetylamino)phenyl](phosphono)methoxy](hydroxy)phosphoryl]cytidine
ChEMBL
DrugBank
ZINCZINC000584905113
PDB chain5cxy Chain B Residue 407 [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]
PDB5cxy To be published.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		N167 S168 C189 N190 S300 T301 G302 F321 W322 P323 Y336 H337 W350 H354
Binding residue
(residue number reindexed from 1)		N79 S80 C101 N102 S212 T213 G214 F233 W234 P235 Y248 H249 W262 H266
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R298 H354
Catalytic site (residue number reindexed from 1) R210 H266
Enzyme Commision number 2.4.3.-
2.4.3.8: alpha-N-acetylneuraminate alpha-2,8-sialyltransferase.
Gene Ontology
Molecular Function
GO:0008373 sialyltransferase activity
Biological Process
GO:0006486 protein glycosylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5cxy, PDBe:5cxy, PDBj:5cxy
PDBsum5cxy
PubMed
UniProtO43173|SIA8C_HUMAN Alpha-N-acetylneuraminate alpha-2,8-sialyltransferase ST8SIA3 (Gene Name=ST8SIA3)

[Back to BioLiP]