Structure of PDB 4wl8 Chain A Binding Site BS01

Receptor Information
>4wl8 Chain A (length=599) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMTSATIPGLDTAPTNHQGLLSWVEEVAELTQPDRVVFTDGSEEEFQRL
CDQLVEAGTFIRLNPEKHKNSYLALSDPSDVARVESRTYICSAKEIDAGP
TNNWMDPGEMRSIMKDLYRGCMRGRTMYVVPFCMGPLGAEDPKLGVEITD
SEYVVVSMRTMTRMGKAALEKMGDDGFFVKALHSVGAPLEPGQKDVAWPC
SETKYITHFPETREIWSYGSGYGGNALLGKKCYSLRIASAMAHDEGWLAE
HMLILKLISPENKAYYFAAAFPSACGKTNLAMLQPTIPGWRAETLGDDIA
WMRFGKDGRLYAVNPEFGFFGVAPGTNWKSNPNAMRTIAAGNTVFTNVAL
TDDGDVWWEGLEGDPQHLIDWKGNDWYFRETETNAAHPNSRYCTPMSQCP
ILAPEWDDPQGVPISGILFGGRRKTTVPLVTEARDWQHGVFIGATLGSEQ
NVRRDPMAMLPFLGYNVGDYFQHWINLGKHADESKLPKVFFVNWFRRGDD
GRFLWPGFGENSRVLKWIVDRIEHKAGGATTPIGTVPAVEDLDLDGLDVD
AADVAAALAVDADEWRQELPLIEEWLQFVGEKLPTGVKDEFDALKERLG
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain4wl8 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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PDB4wl8 Crystal Structure of Mtb PEPCK in complex with non-hydrolyzable analog of GTP
Resolution1.61 Å
Binding residue
(original residue number in PDB)		S271 A272 G274 K275 T276 N277 R420 W501 F502 F510 G514 F515
Binding residue
(residue number reindexed from 1)		S273 A274 G276 K277 T278 N279 R422 W494 F495 F503 G507 F508
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R81 Y220 K229 H249 S271 C273 D296 R389
Catalytic site (residue number reindexed from 1) R83 Y222 K231 H251 S273 C275 D298 R391
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4wl8, PDBe:4wl8, PDBj:4wl8
PDBsum4wl8
PubMed
UniProtA5TYT6|PCKG_MYCTA Phosphoenolpyruvate carboxykinase [GTP] (Gene Name=pckG)

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