Structure of PDB 4ibb Chain B Binding Site BS01

Receptor Information

>4ibb Chain B (length=124) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQAS
LAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPP
SPKIDRGWVCVFQLQDGKTLGLKI

Ligand information

Ligand ID

1DK

InChI

InChI=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

InChIKey

BCVUJQWONQBDJX-HSZRJFAPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C
CACTVS 3.370	Cc1cc(C)c(cc1C)[C@H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
ACDLabs 12.01	O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4
CACTVS 3.370	Cc1cc(C)c(cc1C)[CH]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4

Formula

C26 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

PDB chain

4ibb Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4ibb In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
Resolution	1.752 Å
Binding residue (original residue number in PDB)	A221 Q241 Q244 K248 K251 I295
Binding residue (residue number reindexed from 1)	A5 Q25 Q28 K32 K35 I79
Annotation score	1
Binding affinity	MOAD: Kd=270.7uM

Enzymatic activity

Enzyme Commision number

External links

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

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