Structure of PDB 2ihj Chain A Binding Site BS01

Receptor Information

>2ihj Chain A (length=378) Species: 747 (Pasteurella multocida)

MKTITLYLDPASLPALNQLMDFTQNNEDKTHPRIFGLSRFKIPDNIITQY
QNIHFVELKDNRPTEALFTILDQYPGNIELNIHLNIAHSVQLIRPILAYR
FKHLDRVSIQQLNLYDDGSMEYVDLEKEENKDISAEIKQAEKQLSHYLLT
GKIKFDNPTIARYVWQSAFPVKYHFLSTDYFEKAEFLQPLKEYLAENYQK
MDWTAYQQLTPEQQAFYLTLVGFNDEVKQSLEVQQAKFIFTGTTTWEGNT
DVREYYAQQQLNLLNHFTQAEGDLFIGDHYKIYFKGHPRGGEINDYILNN
AKNITNIPANISFEVLMMTGLLPDKVGGVASSLYFSLPKEKISHIIFTSN
NPYVKVMRRLGIIDESQVIFWDSLKQLG

Ligand information

• Ligand ID: CSF
• InChI: InChI=1S/C20H30FN4O16P/c1-6(27)23-10-13(31)16(21)20(18(33)34,40-15(10)11(29)7(28)4-26)41-42(36,37)38-5-8-12(30)14(32)17(39-8)25-3-2-9(22)24-19(25)35/h2-3,7-8,10-17,26,28-32H,4-5H2,1H3,(H,23,27)(H,33,34)(H,36,37)(H2,22,24,35)/t7-,8-,10-,11-,12-,13-,14-,15-,16-,17-,20-/m1/s1
• InChIKey: HNJLGUNKGJTPBF-JTKQZVQZSA-N
• SMILES:
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)[CH](F)[C](O[CH]1[CH](O)[CH](O)CO)(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)C(O)=O
  CACTVS 3.341: CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O[C@H]1[C@H](O)[C@H](O)CO)(O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)F)O
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@H](C(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)F)O
  ACDLabs 10.04: FC3C(O)C(NC(=O)C)C(OC3(OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O)C(=O)O)C(O)C(O)CO
• Formula: C20 H30 F N4 O16 P
• Name: CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC ACID;
  CMP-3FNEUAC
• ZINC: ZINC000024734081
• PDB chain: 2ihj Chain A Residue 1741

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ihj Crystal Structures of Pasteurella multocida Sialyltransferase Complexes with Acceptor and Donor Analogues Reveal Substrate Binding Sites and Catalytic Mechanism.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R63 D141 G142 S143 M144 G266 W270 K309 H311 S336 E338 S356
• Binding residue (residue number reindexed from 1): R39 D117 G118 S119 M120 G242 W246 K285 H287 S312 E314 S332
• Annotation score: 1
• Binding affinity: MOAD: Ki=25.7uM
  PDBbind-CN: -logKd/Ki=4.59,Ki=25.7uM

Enzymatic activity

• Enzyme Commision number: 2.4.99.4: Transferred entry: 2.4.3.4.

Gene Ontology

Molecular Function

• GO:0016757 glycosyltransferase activity

External links

• PDB: RCSB:2ihj, PDBe:2ihj, PDBj:2ihj
• PDBsum: 2ihj
• PubMed: 17487984
• UniProt: Q15KI8