Structure of PDB 4ibd Chain A Binding Site BS01

Receptor Information

>4ibd 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 ID

1DL

InChI

InChI=1S/C23H16BrNO5S/c1-12-7-8-15(10-16(12)23(29)30)25-19(17-9-14(24)11-31-17)18(21(27)22(25)28)20(26)13-5-3-2-4-6-13/h2-11,19,27H,1H3,(H,29,30)/t19-/m0/s1

InChIKey

YQDONULRFRLRSB-IBGZPJMESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1C(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccccc3)c4cc(cs4)Br
CACTVS 3.370	Cc1ccc(cc1C(O)=O)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4ccccc4
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1C(=O)O)N2C(C(=C(C2=O)O)C(=O)c3ccccc3)c4cc(cs4)Br
CACTVS 3.370	Cc1ccc(cc1C(O)=O)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(cc4)C

Formula

C23 H16 Br 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-methylbenzoic acid

PDB chain

4ibd Chain A 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	4ibd In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
Resolution	1.84 Å
Binding residue (original residue number in PDB)	Q241 Q244 K248 P293 I295
Binding residue (residue number reindexed from 1)	Q24 Q27 K31 P76 I78
Annotation score	1
Binding affinity	MOAD: Kd=214.6uM PDBbind-CN: -logKd/Ki=3.67,Kd=214.6uM

Enzymatic activity

Enzyme Commision number

External links

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

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