Structure of PDB 4ibb Chain A Binding Site BS01

Receptor Information
>4ibb Chain A (length=123) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASL
AEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPS
PKIDRGWVCVFQLQDGKTLGLKI
Ligand information
Ligand ID1DK
InChIInChI=1S/C26H23NO5S/c1-14-11-16(3)19(12-15(14)2)23-22(24(30)20-5-4-10-33-20)25(31)26(32)27(23)18-8-6-17(7-9-18)13-21(28)29/h4-12,23,31H,13H2,1-3H3,(H,28,29)/t23-/m1/s1
InChIKeyBCVUJQWONQBDJX-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C
CACTVS 3.370Cc1cc(C)c(cc1C)[C@H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
ACDLabs 12.01O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4
CACTVS 3.370Cc1cc(C)c(cc1C)[CH]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
FormulaC26 H23 N O5 S
Name{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
ChEMBL
DrugBank
ZINCZINC000013194886
PDB chain4ibb Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ibb In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
Resolution1.752 Å
Binding residue
(original residue number in PDB)		A221 Q241 Q244 K248 K251 I295
Binding residue
(residue number reindexed from 1)		A4 Q24 Q27 K31 K34 I78
Annotation score1
Binding affinityMOAD: Kd=270.7uM
PDBbind-CN: -logKd/Ki=3.57,Kd=270.7uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ibb, PDBe:4ibb, PDBj:4ibb
PDBsum4ibb
PubMed24495995
UniProtQ05127|VP35_EBOZM Polymerase cofactor VP35 (Gene Name=VP35)

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