Structure of PDB 8f83 Chain A Binding Site BS02

Receptor Information
>8f83 Chain A (length=160) Species: 362242 (Mycobacterium ulcerans Agy99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDS
LPAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAETWVIGGAQI
YALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGL
RYRMHSYRRL
Ligand information
Ligand IDXJZ
InChIInChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30)
InChIKeyOSOFZLUZBIQDGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccc(cc3)C(F)(F)F
CACTVS 3.385Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(cc3)C(F)(F)F
FormulaC23 H23 F3 N4 O4
Name3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8f83 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8f83 Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM846
Resolution1.32 Å
Binding residue
(original residue number in PDB)		I7 W8 I22 D29 L30 F33 K34 L52 P53 H56 L59 R62 I100
Binding residue
(residue number reindexed from 1)		I6 W7 I21 D28 L29 F32 K33 L51 P52 H55 L58 R61 I95
Annotation score1
Enzymatic activity
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8f83, PDBe:8f83, PDBj:8f83
PDBsum8f83
PubMed
UniProtA0PQG8

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