Structure of PDB 4xh5 Chain A Binding Site BS01

Receptor Information
>4xh5 Chain A (length=391) 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]
FPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMENAFLSINDKPINLA
HSNYEDALKAIAFELEKRDLTDSVALIGHRIGHGGELFTQSVIITDEIID
NIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYL
YGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGN
GASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTL
SDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIAR
HIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQ
PNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKA
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 chain4xh5 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xh5 Structures of substrate- and nucleotide-bound propionate kinase from Salmonella typhimurium: substrate specificity and phosphate-transfer mechanism
Resolution2.11 Å
Binding residue
(original residue number in PDB)		G205 N206 G207 D278 L279 R280 G326 I327 N330
Binding residue
(residue number reindexed from 1)		G199 N200 G201 D272 L273 R274 G320 I321 N324
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N11 R86 H175 R236 E381
Catalytic site (residue number reindexed from 1) N8 R80 H169 R230 E375
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:4xh5, PDBe:4xh5, PDBj:4xh5
PDBsum4xh5
PubMed26249345
UniProtO06961|TDCD_SALTY Propionate kinase (Gene Name=tdcD)

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