Structure of PDB 1mqw Chain A Binding Site BS03

Receptor Information
>1mqw Chain A (length=200) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFETISSETLHTGAIFALRRDQVRMPGGGIVTREVVEHFGAVAIVAMDDN
GNIPMVYQYRHTYGRRLWELPAGLLDVAGEPPHLTAARELREEVGLQAST
WQVLVDLDTAPGFSDESVRVYLATGLREVGRPEAHHEEADMTMGWYPIAE
AARRVLRGEIVNSIAIAGVLAVHAVTTGFAQPRPLDTEWIDRPTAFAARR
Ligand information
Ligand IDADV
InChIInChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1
InChIKeyZPZRETFSCSWNDT-DBXCYWGHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC4OC(O)C(O)C4O
FormulaC16 H25 N5 O13 P2
NameALPHA-BETA METHYLENE ADP-RIBOSE;
AMPCPR;
{[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL) ESTER
ChEMBL
DrugBankDB01975
ZINCZINC000015636817
PDB chain1mqw Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mqw Structure and mechanism of MT-ADPRase, a Nudix hydrolase from Mycobacterium tuberculosis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I19 R64 A76 G77 L78 E93 H140 E142
Binding residue
(residue number reindexed from 1)		I15 R60 A72 G73 L74 E89 H136 E138
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R64 A76 E93 E97 E142
Catalytic site (residue number reindexed from 1) R60 A72 E89 E93 E138
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:1mqw, PDBe:1mqw, PDBj:1mqw
PDBsum1mqw
PubMed12906832
UniProtO33199

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