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Structure of PDB 4hog Chain B Binding Site BS02

Receptor Information >4hog Chain B (length=225) Species: 284593 (Nakaseomyces glabratus CBS 138) [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 ID 18H InChI InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1 InChIKey DATCFVVEPPDLRQ-AWEZNQCLSA-N SMILES Software SMILES ACDLabs 12.01 C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3 CACTVS 3.370 COc1cc(ccc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(cc2OC)c3ccccc3 CACTVS 3.370 COc1cc(ccc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 Formula C22 H22 N4 O Name 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine; 5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine ChEMBL DrugBank ZINC ZINC000064503655 PDB chain 4hog Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4hog Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata. Resolution 2.0 Å Binding residue (original residue number in PDB) I9 V10 A11 L25 R28 E32 M33 F36 I62 P63 I121 Binding residue (residue number reindexed from 1) I7 V8 A9 L23 R26 E30 M31 F34 I60 P61 I119 Annotation score 1 Binding affinity MOAD: ic50=5.5nM

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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