Structure of PDB 6cyv Chain A Binding Site BS02

Receptor Information
>6cyv Chain A (length=155) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISLIAALAVDRVIPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPG
RKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPK
AQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEIL
ERRHH
Ligand information
Ligand IDDHF
InChIInChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
InChIKeyOZRNSSUDZOLUSN-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
FormulaC19 H21 N7 O6
NameDIHYDROFOLIC ACID
ChEMBLCHEMBL46294
DrugBankDB02015
ZINCZINC000004228265
PDB chain6cyv Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cyv The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		A6 A7 D27 F31 I50 R57
Binding residue
(residue number reindexed from 1)		A6 A7 D21 F25 I44 R51
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I5 W22 D27 L28 F31 L54 I91 T113
Catalytic site (residue number reindexed from 1) I5 W16 D21 L22 F25 L48 I85 T107
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0005515 protein binding
GO:0005542 folic acid binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0051870 methotrexate binding
GO:0051871 dihydrofolic acid binding
GO:0070401 NADP+ binding
GO:0070402 NADPH binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0009257 10-formyltetrahydrofolate biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0031427 response to methotrexate
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
GO:0046656 folic acid biosynthetic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6cyv, PDBe:6cyv, PDBj:6cyv
PDBsum6cyv
PubMed30564747
UniProtP0ABQ4|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

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