Structure of PDB 8tbr Chain A Binding Site BS02

Receptor Information
>8tbr Chain A (length=163) Species: 362242 (Mycobacterium ulcerans Agy99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSL
PAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAEPDAATWVIGG
AQIYALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSR
SGLRYRMHSYRRL
Ligand information
Ligand IDHIJ
InChIInChI=1S/C22H24N4O4/c23-21-20(19(25-22(24)26-21)16-8-2-1-3-9-16)30-14-6-13-29-17-10-5-4-7-15(17)11-12-18(27)28/h1-5,7-10H,6,11-14H2,(H,27,28)(H4,23,24,25,26)
InChIKeyMQBJSOKWHAUCTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O
CACTVS 3.385Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3
ACDLabs 12.01Nc1nc(c2ccccc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
FormulaC22 H24 N4 O4
Name3-(2-{3-[(2,4-diamino-6-phenylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8tbr Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8tbr Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM758
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I7 W8 I22 D29 F33 K34 L52 P53 H56 L59 R62 I100
Binding residue
(residue number reindexed from 1)		I5 W6 I20 D27 F31 K32 L50 P51 H54 L57 R60 I98
Annotation score1
External links