Structure of PDB 4ibi Chain B Binding Site BS01

Receptor Information

>4ibi Chain B (length=127) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEF
QASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRP
VPPSPKIDRGWVCVFQLQDGKTLGLKI

Ligand information

Ligand ID

1D8

InChI

InChI=1S/C26H15ClF3NO7/c27-17-9-14(10-18-23(17)38-11-37-18)20-19(21(32)12-3-1-5-15(7-12)26(28,29)30)22(33)24(34)31(20)16-6-2-4-13(8-16)25(35)36/h1-10,20,33H,11H2,(H,35,36)/t20-/m0/s1

InChIKey

XYQJDZQSXLXEJQ-FQEVSTJZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O
CACTVS 3.370	OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cccc(c1)C(=O)C5=C(O)C(=O)N(c2cc(C(=O)O)ccc2)C5c3cc4OCOc4c(Cl)c3
CACTVS 3.370	OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F

Formula

C26 H15 Cl F3 N O7

Name

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

PDB chain

4ibi 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	4ibi In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
Resolution	1.473 Å
Binding residue (original residue number in PDB)	Q241 Q244 K248 K251 P293 I295 D302 F328
Binding residue (residue number reindexed from 1)	Q28 Q31 K35 K38 P80 I82 D89 F115
Annotation score	1
Binding affinity	MOAD: Kd=73uM

Enzymatic activity

Enzyme Commision number

External links

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

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