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Structure of PDB 1bzf Chain A Binding Site BS01

Receptor Information >1bzf Chain A (length=162) Species: 1582 (Lacticaseibacillus casei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFP KRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPA LTHTYEVWQKKA

Ligand information Ligand ID TMQ InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1 InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-O SMILES Software SMILES ACDLabs 10.04 O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C CACTVS 3.341 COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC OpenEye OEToolkits 1.5.0 Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC Formula C19 H24 N5 O3 Name TRIMETREXATE ChEMBL DrugBank ZINC PDB chain 1bzf Chain A Residue 170 [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 1bzf Structure and dynamics in solution of the complex of Lactobacillus casei dihydrofolate reductase with the new lipophilic antifolate drug trimetrexate. Resolution N/A Binding residue (original residue number in PDB) L4 L19 D26 L27 F30 F49 A97 Binding residue (residue number reindexed from 1) L4 L19 D26 L27 F30 F49 A97 Annotation score 1 Binding affinity PDBbind-CN: -logKd/Ki=8.30,Kd=5nM

Enzymatic activity Catalytic site (original residue number in PDB) L4 L19 W21 D26 L27 F30 L54 L94 T116 Catalytic site (residue number reindexed from 1) L4 L19 W21 D26 L27 F30 L54 L94 T116 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:0031427	response to methotrexate
GO:0046452	dihydrofolate metabolic process
GO:0046654	tetrahydrofolate biosynthetic process
GO:0046655	folic acid metabolic process
GO:0046677	response to antibiotic

	Cellular Component
GO:0005829	cytosol

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