Structure of PDB 4ibf Chain A Binding Site BS01

Receptor Information

>4ibf 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

1D5

InChI

InChI=1S/C21H13BrClNO5S2/c22-11-8-14(30-9-11)18-17(19(27)13-5-6-15(23)31-13)20(28)21(29)24(18)12-3-1-10(2-4-12)7-16(25)26/h1-6,8-9,18,28H,7H2,(H,25,26)/t18-/m0/s1

InChIKey

ZEPDKZCYASACCD-SFHVURJKSA-N

SMILES

Software	SMILES
CACTVS 3.370	OC(=O)Cc1ccc(cc1)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
ACDLabs 12.01	O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3scc(Br)c3)c4sc(Cl)cc4
OpenEye OEToolkits 1.7.6	c1cc(ccc1CC(=O)O)N2C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br
CACTVS 3.370	OC(=O)Cc1ccc(cc1)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
OpenEye OEToolkits 1.7.6	c1cc(ccc1CC(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br

Formula

C21 H13 Br Cl N O5 S2

Name

(4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid

PDB chain

4ibf 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	4ibf In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
Resolution	2.291 Å
Binding residue (original residue number in PDB)	Q241 Q244 K248 K251 P293 I295 D302 F328
Binding residue (residue number reindexed from 1)	Q24 Q27 K31 K34 P76 I78 D85 F111
Annotation score	1
Binding affinity	MOAD: Kd=36.8uM PDBbind-CN: -logKd/Ki=4.43,Kd=36.8uM

Enzymatic activity

Enzyme Commision number

External links

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

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