Structure of PDB 1mqe Chain A Binding Site BS01

Receptor Information
>1mqe Chain A (length=187) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FETISSETLHTGAIFALRRDQVRIVTREVVEHFGAVAIVAMDDNGNIPMV
YQYRHTYGRRLWELPAGLLDVAGEPPHLTAARELREEVGLQASTWQVLVD
LDTAPGFSDESVRVYLATGLREVGRTMGWYPIAEAARRVLRGEIVNSIAI
AGVLAVHAVTTGFAQPRPLDTEWIDRPTAFAARRAER
Ligand information
Ligand IDAPR
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeySRNWOUGRCWSEMX-KEOHHSTQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H23 N5 O14 P2
NameADENOSINE-5-DIPHOSPHORIBOSE
ChEMBLCHEMBL1231026
DrugBank
ZINCZINC000017654550
PDB chain1mqe Chain A Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mqe Structure and mechanism of MT-ADPRase, a Nudix hydrolase from Mycobacterium tuberculosis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I19 R64 G77 L78 E120 I168
Binding residue
(residue number reindexed from 1)		I14 R54 G67 L68 E110 I148
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R64 A76 E93 E97
Catalytic site (residue number reindexed from 1) R54 A66 E83 E87
Enzyme Commision number 3.6.1.13: ADP-ribose diphosphatase.
Gene Ontology
Molecular Function
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006753 nucleoside phosphate metabolic process
GO:0019693 ribose phosphate metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mqe, PDBe:1mqe, PDBj:1mqe
PDBsum1mqe
PubMed12906832
UniProtO33199

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