Structure of PDB 8ta1 Chain A Binding Site BS01

Receptor Information
>8ta1 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 IDEII
InChIInChI=1S/C22H30N4O4/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/h4-5,7,10,16H,1-3,6,8-9,11-14H2,(H,27,28)(H4,23,24,25,26)
InChIKeyLMSJEWOKYLUOAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc1nc(C2CCCCC2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)C3CCCCC3
CACTVS 3.385Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)C3CCCCC3
FormulaC22 H30 N4 O4
Name3-(2-{3-[(2,4-diamino-6-cyclohexylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8ta1 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ta1 Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM907
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I7 W8 D29 L30 F33 K34 L52 P53 H56 L59 R62 I100
Binding residue
(residue number reindexed from 1)		I5 W6 D27 L28 F31 K32 L50 P51 H54 L57 R60 I98
Annotation score1
External links