Structure of PDB 4p8t Chain A Binding Site BS02

Receptor Information
>4p8t Chain A (length=456) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARG
LGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAA
LPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTAD
GEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDV
TASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQ
LPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRG
KVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQ
ASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDR
RVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMA
RRLELL
Ligand information
Ligand IDR26
InChIInChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27)
InChIKeyRFEBDZANCVHDLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C#N
ACDLabs 12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(C#N)cc3
FormulaC18 H11 F3 N4 O2
Name3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
ChEMBLCHEMBL4569953
DrugBank
ZINCZINC000219657228
PDB chain4p8t Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p8t 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		Y60 H132 G133 V365 K418
Binding residue
(residue number reindexed from 1)		Y55 H127 G128 V360 K413
Annotation score1
Binding affinityBindingDB: IC50=67nM
Enzymatic activity
Enzyme Commision number 1.1.98.3: decaprenylphospho-beta-D-ribofuranose 2-dehydrogenase.
Gene Ontology
Molecular Function
GO:0003885 D-arabinono-1,4-lactone oxidase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0035884 arabinan biosynthetic process
GO:0045227 capsule polysaccharide biosynthetic process
GO:0046677 response to antibiotic
GO:0070592 cell wall polysaccharide biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4p8t, PDBe:4p8t, PDBj:4p8t
PDBsum4p8t
PubMed25427196
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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