Structure of PDB 4fwq Chain A Binding Site BS01

Receptor Information
>4fwq Chain A (length=394) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPI
NLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDE
IIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPE
AYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAH
LGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETG
QTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHR
IARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEM
NKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKA
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain4fwq Chain A Residue 503 [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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PDB4fwq Mechanistic features of Salmonella typhimurium propionate kinase (TdcD): insights from kinetic and crystallographic studies.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		H175 N206 G207 D278 L279 R280 E283 G326 I327 N330
Binding residue
(residue number reindexed from 1)		H172 N203 G204 D275 L276 R277 E280 G323 I324 N327
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N11 R86 H175 R236 E381
Catalytic site (residue number reindexed from 1) N8 R83 H172 R233 E378
Enzyme Commision number 2.7.2.15: propionate kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008776 acetate kinase activity
GO:0008980 propionate kinase activity
GO:0016301 kinase activity
GO:0016774 phosphotransferase activity, carboxyl group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006082 organic acid metabolic process
GO:0006083 acetate metabolic process
GO:0016310 phosphorylation
GO:0070689 L-threonine catabolic process to propionate
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4fwq, PDBe:4fwq, PDBj:4fwq
PDBsum4fwq
PubMed23747922
UniProtO06961|TDCD_SALTY Propionate kinase (Gene Name=tdcD)

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