Structure of PDB 5i67 Chain A Binding Site BS01

Receptor Information
>5i67 Chain A (length=588) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDTAPTNHQGLLSWVEEVAELTQPDRVVFTDGSEEEFQRLCDQLVEAGT
FIRLNPEKHKNSYLALSDPSDVARVESRTYICSAKEIDAGPTNNWMDPGE
MRSIMKDLYRGCMRGRTMYVVPFCMGPLGAEDPKLGVEITDSEYVVVSMR
TMTRMGKAALEKMGDDGFFVKALHSVGAPLEPGQKDVAWPCSETKYITHF
PETREIWSYGSGYGGNALLGKKCYSLRIASAMAHDEGWLAEHMLILKLIS
PENKAYYFAAAFPSASGKTNLAMLQPTIPGWRAETLGDDIAWMRFGKDGL
YAVNPEFGFFGVAPGTNWKSNPNAMRTIAAGNTVFTNVALTDDGDVWWEG
LEGDPQHLIDWKGNDWYFRETETNAAHPNSRYCTPMSQCPILAPEWDDPQ
GVPISGILFGGRRKTTVPLVTEARDWQHGVFIGATLGSENVRRDPMAMLP
FLGYNVGDYFQHWINLGKHADESKLPKVFFVNWFRRGDDGRFLWPGFGEN
SRVLKWIVDRIEHKAGGATTPIGTVPAVEDLDLDGLDVDAADVAAALAVD
ADEWRQELPLIEEWLQFVGEKLPTGVKDEFDALKERLG
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 chain5i67 Chain A Residue 701 [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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PDB5i67 Crystal Structure Analysis of MTB PEPCK mutant C273S
Resolution2.602 Å
Binding residue
(original residue number in PDB)		S271 A272 G274 K275 T276 N277 W500 F501 F509 F514
Binding residue
(residue number reindexed from 1)		S264 A265 G267 K268 T269 N270 W483 F484 F492 F497
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R81 Y220 K229 H249 S271 S273 D296 R388
Catalytic site (residue number reindexed from 1) R74 Y213 K222 H242 S264 S266 D289 R381
Enzyme Commision number 4.1.1.32: phosphoenolpyruvate carboxykinase (GTP).
Gene Ontology
Molecular Function
GO:0004611 phosphoenolpyruvate carboxykinase activity
GO:0004613 phosphoenolpyruvate carboxykinase (GTP) activity
GO:0005525 GTP binding
GO:0016831 carboxy-lyase activity
GO:0017076 purine nucleotide binding
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006094 gluconeogenesis
GO:0019543 propionate catabolic process
GO:0033993 response to lipid
GO:0042594 response to starvation
GO:0046327 glycerol biosynthetic process from pyruvate
GO:0071333 cellular response to glucose stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5i67, PDBe:5i67, PDBj:5i67
PDBsum5i67
PubMed
UniProtA5TYT6|PCKG_MYCTA Phosphoenolpyruvate carboxykinase [GTP] (Gene Name=pckG)

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