Structure of PDB 3md0 Chain A Binding Site BS01

Receptor Information
>3md0 Chain A (length=301) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVDGLATAVRGGDRAALPRAITLVESTRPDHREQAQQLLLRLLPDSGNAH
RVGITGVPGVGKSTAIEALGMHLIERGHRVAVLAVRMARLAVHPNAYIRP
STLGGVTRATRETVVLLEAAGFDVILIETGQSEVAVANMVDTFVLLTLAR
TGDQLQGIKKGVLELADIVVVNKADGEHHKEARLAARELSAAIRLIYPRE
ALWRPPVLTMSAVEGRGLAELWDTVERHRQVLTGAGEFDARRRDQQVDWT
WQLVRDAVLDRVWSNPTVRKVRSELERRVRAGELTPALAAQQILEIANLT
D
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain3md0 Chain A Residue 335 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3md0 Crystal structures of Mycobacterial MeaB and MMAA-like GTPases.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		G68 G70 K71 S72 T73 K205 D207 S243 V245
Binding residue
(residue number reindexed from 1)		G59 G61 K62 S63 T64 K173 D175 S211 V213
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.-.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:3md0, PDBe:3md0, PDBj:3md0
PDBsum3md0
PubMed25832174
UniProtP9WPZ1|Y1496_MYCTU Probable GTPase Rv1496 (Gene Name=Rv1496)

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