Structure of PDB 4p8t Chain A Binding Site BS03

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 ID2J3
InChIInChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyLCZVSXRMYJUNFX-IWSPIJDZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](O)CO[CH](C)CO[CH](C)CO
OpenEye OEToolkits 1.9.2CC(CO)OCC(C)OCC(C)O
ACDLabs 12.01O(C(CO)C)CC(OCC(O)C)C
OpenEye OEToolkits 1.9.2C[C@H](CO)OC[C@@H](C)OC[C@@H](C)O
CACTVS 3.385C[C@@H](O)CO[C@H](C)CO[C@H](C)CO
FormulaC9 H20 O4
Name(2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
ChEMBL
DrugBank
ZINCZINC000005751431
PDB chain4p8t Chain A Residue 504 [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)		K134 S228 Y314
Binding residue
(residue number reindexed from 1)		K129 S223 Y309
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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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