Structure of PDB 4ibe Chain A Binding Site BS01

Receptor Information

>4ibe Chain A (length=123) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976)

DISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASL
AEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPS
PKIDRGWVCVFQLQDGKTLGLKI

Ligand information

• Ligand ID: 11Y
• InChI: InChI=1S/C22H13BrClNO5S/c23-12-8-16(31-10-12)18-17(19(26)11-4-2-1-3-5-11)20(27)21(28)25(18)13-6-7-15(24)14(9-13)22(29)30/h1-10,18,27H,(H,29,30)/t18-/m0/s1
• InChIKey: CERSDUPIILKAJP-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cc(cs3)Br)c4ccc(c(c4)C(=O)O)Cl)O
  CACTVS 3.370: OC(=O)c1cc(ccc1Cl)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
  ACDLabs 12.01: Brc1cc(sc1)C3N(C(=O)C(O)=C3C(=O)c2ccccc2)c4cc(C(=O)O)c(Cl)cc4
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3cc(cs3)Br)c4ccc(c(c4)C(=O)O)Cl)O
  CACTVS 3.370: OC(=O)c1cc(ccc1Cl)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
• Formula: C22 H13 Br Cl N O5 S
• Name: 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid
• ZINC: ZINC000098207910
• PDB chain: 4ibe Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ibe In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Q241 Q244 K248 K251 P293 I295 I297
• Binding residue (residue number reindexed from 1): Q24 Q27 K31 K34 P76 I78 I80
• Annotation score: 1
• Binding affinity: MOAD: Kd=70.6uM
  PDBbind-CN: -logKd/Ki=4.15,Kd=70.6uM

External links

• PDB: RCSB:4ibe, PDBe:4ibe, PDBj:4ibe
• PDBsum: 4ibe
• PubMed: 24495995
• UniProt: Q05127|VP35_EBOZM Polymerase cofactor VP35 (Gene Name=VP35)