Structure of PDB 1jbw Chain A Binding Site BS02

Receptor Information
>1jbw Chain A (length=410) Species: 1582 (Lacticaseibacillus casei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYTETVAYIHSFPRLAKTGDHRRILTLLHALGNPQQQGRYIHVTGTNGK
GSAANAIAHVLEASGLTVGLYTSPFIMRFNERIMIDHEPIPDAALVNAVA
FVRAALERLQQQQADFNVTEFEFITALAYWYFRQRQVDVAVIEVGIGGDT
DSTNVITPVVSVLTEVALDHQKLLGHTITAIAKHKAGIIKRGIPVVTGNL
VPDAAAVVAAKVATTGSQWLRFDRDFSVPKAKLHGWGQRFTYEDQDGRIS
DLEVPLVGDYQQRNMAIAIQTAKVYAKQTEWPLTPQNIRQGLAASHWPAR
LEKISDTPLIVIDGAHNPDGINGLITALKQLFSQPITVIAGILADKDYAA
MADRLTAAFSTVYLVPVPGTRLKDSWQEALAASLNDVPDQPIVITGSLYL
ASAVRQTLLG
Ligand information
Ligand IDACQ
InChIInChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyARRGHMSEJJFDME-IOSLPCCCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=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)OP(=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)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H19 N5 O15 P4
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE
ChEMBL
DrugBankDB03755
ZINCZINC000048015934
PDB chain1jbw Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jbw Folate-binding triggers the activation of folylpolyglutamate synthetase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N48 G49 K50 G51 S52 E143 Y260 N264 R300 D313 A315 H316 S412 L413
Binding residue
(residue number reindexed from 1)		N48 G49 K50 G51 S52 E143 Y260 N264 R300 D313 A315 H316 S397 L398
Annotation score4
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:1jbw, PDBe:1jbw, PDBj:1jbw
PDBsum1jbw
PubMed11501996
UniProtP15925|FPGS_LACCA Folylpolyglutamate synthase (Gene Name=fpgS)

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