Structure of PDB 4ibc Chain A Binding Site BS01

Receptor Information

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

DISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASL
AEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPS
PKIDRGWVCVFQLQDGKTLGLKI

Ligand information

• Ligand ID: 12G
• InChI: InChI=1S/C25H17Cl2NO5/c26-18-7-3-1-5-16(18)22-21(23(31)17-6-2-4-8-19(17)27)24(32)25(33)28(22)15-11-9-14(10-12-15)13-20(29)30/h1-12,22,32H,13H2,(H,29,30)/t22-/m0/s1
• InChIKey: PDDRNBYLNRVKJE-QFIPXVFZSA-N
• SMILES:
  CACTVS 3.370: OC(=O)Cc1ccc(cc1)N2[C@@H](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl
  OpenEye OEToolkits 1.7.6: c1ccc(c(c1)[C@H]2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl
  OpenEye OEToolkits 1.7.6: c1ccc(c(c1)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl
  CACTVS 3.370: OC(=O)Cc1ccc(cc1)N2[CH](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl
  ACDLabs 12.01: Clc1ccccc1C(=O)C3=C(O)C(=O)N(c2ccc(cc2)CC(=O)O)C3c4ccccc4Cl
• Formula: C25 H17 Cl2 N O5
• Name: {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
• ZINC: ZINC000013194577
• PDB chain: 4ibc Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ibc In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
• Resolution: 1.745 Å
• Binding residue (original residue number in PDB): A221 Q241 Q244 V245 K248 K251 I295 D302
• Binding residue (residue number reindexed from 1): A4 Q24 Q27 V28 K31 K34 I78 D85
• Annotation score: 1
• Binding affinity: MOAD: Kd=1049uM
  PDBbind-CN: -logKd/Ki=2.98,Kd=1049uM

External links

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