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Structure of PDB 3eel Chain A Binding Site BS02

Receptor Information
>3eel Chain A (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 ID53T
InChIInChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
InChIKeyATFDKOLABYIYCC-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C
CACTVS 3.341COc1cc(cc(c1)c2cc(C)cc(C)c2)[C@@H](C)C#Cc3c(C)nc(N)nc3N
ACDLabs 10.04C(#CC(c2cc(c1cc(cc(c1)C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
CACTVS 3.341COc1cc(cc(c1)c2cc(C)cc(C)c2)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C
FormulaC24 H26 N4 O
Name5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
ChEMBLCHEMBL576960
DrugBankDB07142
ZINCZINC000045299453
PDB chain3eel Chain A Residue 229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eel Probing the active site of Candida glabrata dihydrofolate reductase with high resolution crystal structures and the synthesis of new inhibitors
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I9 V10 E32 M33 F36 S61 P63 F66 I121
Binding residue
(residue number reindexed from 1)		I7 V8 E30 M31 F34 S59 P61 F64 I119
Annotation score1
Binding affinityMOAD: ic50=0.55nM
BindingDB: IC50=0.55nM
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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Cellular Component
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