Structure of PDB 4ibj Chain B Binding Site BS01

Receptor Information

>4ibj 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

1D9

InChI

InChI=1S/C26H15F6NO5/c27-25(28,29)16-7-1-4-13(10-16)20-19(21(34)14-5-2-8-17(11-14)26(30,31)32)22(35)23(36)33(20)18-9-3-6-15(12-18)24(37)38/h1-12,20,35H,(H,37,38)/t20-/m0/s1

InChIKey

MUBQJGQKNOXGPU-FQEVSTJZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C(F)(F)F)C2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C(F)(F)F)[C@H]2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cccc(c1)C(=O)C3=C(O)C(=O)N(c2cccc(C(=O)O)c2)C3c4cccc(c4)C(F)(F)F
CACTVS 3.370	OC(=O)c1cccc(c1)N2[CH](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
CACTVS 3.370	OC(=O)c1cccc(c1)N2[C@@H](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F

Formula

C26 H15 F6 N O5

Name

3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

PDB chain

4ibj 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	4ibj In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
Resolution	1.54 Å
Binding residue (original residue number in PDB)	Q241 Q244 V245 K248 K251 P293 I295 F328
Binding residue (residue number reindexed from 1)	Q25 Q28 V29 K32 K35 P77 I79 F112
Annotation score	1
Binding affinity	MOAD: Kd=47uM

Enzymatic activity

Enzyme Commision number

External links

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

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