Structure of PDB 1jbv Chain A Binding Site BS02

Receptor Information
>1jbv Chain A (length=404) Species: 1582 (Lacticaseibacillus casei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYTETVAYIHSFPGDHRRILTLLHALGNPQQQGRYIHVTGTNGKGSAAN
AIAHVLEASGLTVGLYTSPFIMRFNERIMIDHEPIPDAALVNAVAFVRAA
LERLQQQQADFNVTEFEFITALAYWYFRQRQVDVAVIEVGIGGDTDSTNV
ITPVVSVLTEVALDHQKLLGHTITAIAKHKAGIIKRGIPVVTGNLVPDAA
AVVAAKVATTGSQWLRFDRDFSVPKAKLHGWGQRFTYEDQDGRISDLEVP
LVGDYQQRNMAIAIQTAKVYAKQTEWPLTPQNIRQGLAASHWPARLEKIS
DTPLIVIDGAHNPDGINGLITALKQLFSQPITVIAGAMADRLTAAFSTVY
LVPVPGTPRALPEARLKDSWQEALAASLNDVPDQPIVITGSLYLASAVRQ
TLLG
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain1jbv Chain A Residue 999 [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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PDB1jbv Folate-binding triggers the activation of folylpolyglutamate synthetase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N48 G49 K50 G51 S52 E143 A299 R300 G314 L413
Binding residue
(residue number reindexed from 1)		N43 G44 K45 G46 S47 E138 A294 R295 G309 L392
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.2.17: tetrahydrofolate synthase.
Gene Ontology
Molecular Function
GO:0004326 tetrahydrofolylpolyglutamate synthase activity
GO:0005524 ATP binding
GO:0008841 dihydrofolate synthase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0006761 dihydrofolate biosynthetic process
GO:0009058 biosynthetic process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0046901 tetrahydrofolylpolyglutamate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jbv, PDBe:1jbv, PDBj:1jbv
PDBsum1jbv
PubMed11501996
UniProtP15925|FPGS_LACCA Folylpolyglutamate synthase (Gene Name=fpgS)

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