Structure of PDB 1dis Chain A Binding Site BS01

Receptor Information
>1dis 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 IDBDM
InChIInChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1
InChIKeySZAVCZNFKJSWRN-LBPRGKRZSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1Br)OCCCC(CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c(nc2N)N
OpenEye OEToolkits 1.5.0COc1cc(cc(c1Br)OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c(nc2N)N
ACDLabs 10.04[O-]C(=O)C(CCC([O-])=O)CCCOc1c(Br)c(OC)cc(c1)Cc2c(nc(N)[nH+]c2)N
CACTVS 3.341COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[CH](CCC([O-])=O)C([O-])=O)c1Br
CACTVS 3.341COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[C@@H](CCC([O-])=O)C([O-])=O)c1Br
FormulaC20 H24 Br N4 O6
NameBRODIMOPRIM-4,6-DICARBOXYLATE
ChEMBL
DrugBankDB02809
ZINC
PDB chain1dis Chain A Residue 163 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dis Solution structure of a brodimoprim analogue in its complex with Lactobacillus casei dihydrofolate reductase.
ResolutionN/A
Binding residue
(original residue number in PDB)		W5 A6 L19 D26 L27 H28 F30 R31 S48 F49 P50
Binding residue
(residue number reindexed from 1)		W5 A6 L19 D26 L27 H28 F30 R31 S48 F49 P50
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=11.00,Ki<0.01nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:1dis, PDBe:1dis, PDBj:1dis
PDBsum1dis
PubMed7547901
UniProtP00381|DYR_LACCA Dihydrofolate reductase (Gene Name=folA)

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