Structure of PDB 3nxs Chain A Binding Site BS01

Receptor Information
>3nxs Chain A (length=306) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVHELAQSIRDGDRSALARAITLVESTRADHREQAQQLLLDLMPEAGSAM
HVGITGVPGVGKSTTIEALGMHLIEAGHRVAVLAVDRMARLAVHPDAYIR
PSPTSGTLGGVAKATRETIVLLEAAGYDVILVETVGVGQSEVTVAGMVDT
FVFLTLARTGDQLQGIKKGVLELADVIVVNKADGEHAVEAKAAARELSGA
IRLIYPRESLWRPPVLTMSAVEGTGLPELWETVLRHREVLEEAGEFEARR
RTQQVEWTWSMVRDAVLDRVMNHPEVRRIRDDVEQRVRLGELTPALAAQE
ILDAAQ
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 chain3nxs Chain A Residue 327 [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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PDB3nxs Crystal structures of Mycobacterial MeaB and MMAA-like GTPases
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G64 V65 G66 K67 S68 T69 K201 D203 S239 A240 V241
Binding residue
(residue number reindexed from 1)		G59 V60 G61 K62 S63 T64 K181 D183 S219 A220 V221
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.-.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0016740 transferase activity
GO:0016887 ATP hydrolysis activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3nxs, PDBe:3nxs, PDBj:3nxs
PDBsum3nxs
PubMed25832174
UniProtA0QX37

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