Structure of PDB 4xh4 Chain A Binding Site BS01

Receptor Information
>4xh4 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
NLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIVHGGELFTQSVIITDE
IIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPE
AYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAH
LGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETG
QTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHR
IARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEM
NKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[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
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4xh4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xh4 Structures of substrate- and nucleotide-bound propionate kinase from Salmonella typhimurium: substrate specificity and phosphate-transfer mechanism
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H175 H203 G205 N206 G207 D278 L279 R280 G326 I327 N330
Binding residue
(residue number reindexed from 1)		H172 H200 G202 N203 G204 D275 L276 R277 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:4xh4, PDBe:4xh4, PDBj:4xh4
PDBsum4xh4
PubMed26249345
UniProtO06961|TDCD_SALTY Propionate kinase (Gene Name=tdcD)

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