Structure of PDB 2ex1 Chain A Binding Site BS01

Receptor Information

>2ex1 Chain A (length=379) Species: 747 (Pasteurella multocida)

MKTITLYLDPASLPALNQLMDFTQNNEDKTHPRIFGLSRFKIPDNIITQY
QNIHFVELKDNRPTEALFTILDQYPGNIELNIHLNIAHSVQLIRPILAYR
FAHLDRVSIQQLNLYDDGSMEYVDLEKEENKDISAEIKQAEKQLSHYLLT
GKIKFDNPTIARYVWQSAFPVKYHFLSTDYFEKAEFLQPLKEYLAENYQK
MDWTAYQQLTPEQQAFYLTLVGFNDEVKQSLEVQQAKFIFTGTTTAEGNT
DVREYYAQQQLNLLNHFTQAEGDLFIGDHYKIYFKGHPRGGEINDYILNN
AKNITNIPANISFEVLMMTGLLPDKVGGVASSLYFSLPKEKISHIIFTSN
KNNPYVKVMRRLGIIDASQVIFWDSLKQL

Ligand information

• Ligand ID: C5P
• InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChIKey: IERHLVCPSMICTF-XVFCMESISA-N
• SMILES:
  CACTVS 3.341: NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
  CACTVS 3.341: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
  ACDLabs 10.04: O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O
• Formula: C9 H14 N3 O8 P
• Name: CYTIDINE-5'-MONOPHOSPHATE
• ChEMBL: CHEMBL307679
• DrugBank: DB03403
• ZINC: ZINC000003861744
• PDB chain: 2ex1 Chain A Residue 1427

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ex1 Cytidine 5'-Monophosphate (CMP)-Induced Structural Changes in a Multifunctional Sialyltransferase from Pasteurella multocida
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): G266 K309 G310 H311 P312 S336 E338 S355 S356
• Binding residue (residue number reindexed from 1): G242 K285 G286 H287 P288 S312 E314 S331 S332
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: '2.4.99.4
  2.4.99.6: Transferred entry: 2.4.3.6.
  2.4.99.9'

Gene Ontology

Molecular Function

• GO:0016757 glycosyltransferase activity

External links

• PDB: RCSB:2ex1, PDBe:2ex1, PDBj:2ex1
• PDBsum: 2ex1
• PubMed: 16475803
• UniProt: Q15KI8