Structure of PDB 3qly Chain B Binding Site BS02

Receptor Information
>3qly Chain B (length=225) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVV
IMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCL
TALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQ
MDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPV
QEKGYQFYFTLYTKKLEHHHHHHHH
Ligand information
Ligand ID55V
InChIInChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
InChIKeyFJNFXXGWYVMQNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N
ACDLabs 10.04C(#CC(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC
FormulaC19 H24 N4 O3
Name6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine;
2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine
ChEMBLCHEMBL1230365
DrugBankDB07153
ZINCZINC000053683841
PDB chain3qly Chain B Residue 229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qly Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Resolution2.519 Å
Binding residue
(original residue number in PDB)		I9 V10 A11 E32 M33 F36 I121
Binding residue
(residue number reindexed from 1)		I7 V8 A9 E30 M31 F34 I119
Annotation score1
Binding affinityBindingDB: IC50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) L25 W27 E32 M33 F36 L69 I118 T140
Catalytic site (residue number reindexed from 1) L23 W25 E30 M31 F34 L67 I116 T138
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:0005575 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:3qly, PDBe:3qly, PDBj:3qly
PDBsum3qly
PubMed21726415
UniProtQ6FPH0

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