Structure of PDB 3tk1 Chain B Binding Site BS01

Receptor Information
>3tk1 Chain B (length=319) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTVKDLAAAIRSGDRAALPRAITLVESTRADHRERAQELLLELMPDAGRA
MHVGITGVPGVGKSTSIEALGMHLIEQGHRVAVLAVDPSSVRSILGDKTR
MARLAVHPDAYVRPSPSSGTLGGVAKATRETIVLLEAAGFDVVLVETVGQ
SEVTVADMVDTFVFLTLARTGDQLQGIKKGVLELADIVVVNKADGEHAVE
ARKAARELAGAMRLIYPRETLWRPPVLTMSALEGTGVAELWETVLKHRQV
LIDAGEFEKRRRDQEVNWMWTMVRDAVIDRVMTSPGVREIRAEVERQVRE
GELTAALAAQRLLDAAELR
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 chain3tk1 Chain B 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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PDB3tk1 Crystal structures of Mycobacterial MeaB and MMAA-like GTPases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G62 V63 G64 K65 S66 T67 N198 K199 D201 S237 A238 L239
Binding residue
(residue number reindexed from 1)		G60 V61 G62 K63 S64 T65 N191 K192 D194 S230 A231 L232
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.-.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tk1, PDBe:3tk1, PDBj:3tk1
PDBsum3tk1
PubMed25832174
UniProtG7CAR0

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