Structure of PDB 4ibk Chain A Binding Site BS01

Receptor Information

>4ibk 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

1DE

InChI

InChI=1S/C23H13Cl2NO7S/c24-13-7-11(8-14-21(13)33-9-32-14)18-17(19(27)15-4-5-16(25)34-15)20(28)22(29)26(18)12-3-1-2-10(6-12)23(30)31/h1-8,18,28H,9H2,(H,30,31)/t18-/m0/s1

InChIKey

FYJSIGVCZLLXAT-SFHVURJKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c(c4)Cl)OCO5)C(=O)O
CACTVS 3.370	OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)N2C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c(c4)Cl)OCO5)C(=O)O
ACDLabs 12.01	O=C(C2=C(O)C(=O)N(c1cc(C(=O)O)ccc1)C2c4cc3OCOc3c(Cl)c4)c5sc(Cl)cc5
CACTVS 3.370	OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5

Formula

C23 H13 Cl2 N O7 S

Name

3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

PDB chain

4ibk 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	4ibk In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	Q241 Q244 V245 K248 K251 P293 I295 D302 F328
Binding residue (residue number reindexed from 1)	Q24 Q27 V28 K31 K34 P76 I78 D85 F111
Annotation score	1
Binding affinity	MOAD: Kd=50.4uM PDBbind-CN: -logKd/Ki=4.30,Kd=50.4uM

Enzymatic activity

Enzyme Commision number

External links

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

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