Structure of PDB 1jbw Chain A Binding Site BS03

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 IDTMF
InChIInChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1
InChIKeyBHJAPJNOACHPNI-CHWSQXEVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3C=NC4=C(N3C2)C(=O)N=C(N4)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)[N@@]2C[C@H]3C=NC4=C([N@]3C2)C(=O)N=C(N4)N
CACTVS 3.341NC1=NC(=O)C2=C(N1)N=C[CH]3CN(CN23)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341NC1=NC(=O)C2=C(N1)N=C[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@H](CCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N3CN2C4=C(N=CC2C3)NC(=NC4=O)N)CCC(=O)O
FormulaC20 H21 N7 O6
Name5,10-METHYLENE-6-HYDROFOLIC ACID
ChEMBL
DrugBankDB02301
ZINCZINC000038321464
PDB chain1jbw Chain A Residue 996 [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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PDB1jbw Folate-binding triggers the activation of folylpolyglutamate synthetase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R15 P74 F75 E120 Y414 S417
Binding residue
(residue number reindexed from 1)		R15 P74 F75 E120 Y399 S402
Annotation score1
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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