Structure of PDB 1m7a Chain B Binding Site BS02

Receptor Information
>1m7a Chain B (length=192) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRN
AVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSL
NLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLK
FPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK
Ligand information
Ligand IDMQU
InChIInChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)
InChIKeyMQTGHZCEDQNMOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COCC(COC)n1ccc2c1ccc3c2c(nc(n3)N)N
CACTVS 3.341COCC(COC)n1ccc2c1ccc3nc(N)nc(N)c23
ACDLabs 10.04n3c2ccc1c(ccn1C(COC)COC)c2c(nc3N)N
FormulaC15 H19 N5 O2
Name7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE
ChEMBL
DrugBankDB08203
ZINCZINC000002047733
PDB chain1m7a Chain B Residue 196 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m7a X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		I9 V10 E32 F36 I112
Binding residue
(residue number reindexed from 1)		I9 V10 E32 F36 I112
Annotation score1
Binding affinityMOAD: ic50=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) M25 W27 E32 I33 F36 L69 V109 T133
Catalytic site (residue number reindexed from 1) M25 W27 E32 I33 F36 L69 V109 T133
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1m7a, PDBe:1m7a, PDBj:1m7a
PDBsum1m7a
PubMed9374515
UniProtP22906|DYR_CANAX Dihydrofolate reductase (Gene Name=DFR1)

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