Structure of PDB 1w78 Chain A Binding Site BS01

Receptor Information
>1w78 Chain A (length=414) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPQAASPLASWLSYLENLHSKTIDLGLERVSLVAARLGVLKPAPFVFTVA
GTNGKGTTCRTLESILMAAGYKVGVYSSPHLVRYTERVRVQGQELPESAH
TASFAEIESARGDISLTYFEYGTLSALWLFKQAQLDVVILEVGLGGRLDA
TNIVDADVAVVTSIALDHTDWLGPDRESIGREKAGIFRSEKPAIVGEPEM
PSTIADVAQEKGALLQRRGVEWNYSVTDHDWAFSDAHGTLENLPLPLVPQ
PNAATALAALRASGLEVSENAIRDGIASAILPGRFQIVSESPRVIFDVAH
NPHAAEYLTGRMKALPKNGRVLAVIGMLHDKDIAGTLAWLKSVVDDWYCA
PLEGPRGATAEQLLEHLGNGKSFDSVAQAWDAAMADAKAEDTVLVCGSFH
TVAHVMEVIDARRS
Ligand information
Ligand IDPD8
InChIInChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
InChIKeyDNKVHXNVVYQUDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OC(=O)c1ccc(cc1)NCc2nc3C(=O)NC(=Nc3nc2)N
CACTVS 3.341NC1=Nc2ncc(CNc3ccc(cc3)C(=O)O[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)OP(=O)(O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
FormulaC14 H13 N6 O6 P
NamePHOSPHORYLATED DIHYDROPTEROATE
ChEMBL
DrugBankDB03830
ZINCZINC000012503950
PDB chain1w78 Chain A Residue 1421 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w78 Escherichia Coli Folc Structure Reveals an Unexpected Dihydrofolate Binding Site Providing an Attractive Target for Anti-Microbial Therapy
Resolution1.82 Å
Binding residue
(original residue number in PDB)		I28 D29 L30 G31 K60 P84 T122 F124 E125 G148 L153 D154 A155 H173
Binding residue
(residue number reindexed from 1)		I23 D24 L25 G26 K55 P79 T117 F119 E120 G143 L148 D149 A150 H168
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.2.12: dihydrofolate synthase.
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
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0006761 dihydrofolate biosynthetic process
GO:0009058 biosynthetic process
GO:0009257 10-formyltetrahydrofolate biosynthetic process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid 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:1w78, PDBe:1w78, PDBj:1w78
PDBsum1w78
PubMed15705579
UniProtP08192|FOLC_ECOLI Dihydrofolate synthase/folylpolyglutamate synthase (Gene Name=folC)

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