Structure of PDB 7ki8 Chain A Binding Site BS02

Receptor Information
>7ki8 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 IDWFA
InChIInChI=1S/C21H30N6O3/c1-2-15-18(19(22)26-21(23)25-15)30-13-5-10-24-16-6-3-4-7-17(16)27-11-8-14(9-12-27)20(28)29/h3-4,6-7,14,24H,2,5,8-13H2,1H3,(H,28,29)(H4,22,23,25,26)
InChIKeyBQWZFCKKSJTQAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3CCC(CC3)C(O)=O
ACDLabs 12.01c1(ccccc1N2CCC(C(O)=O)CC2)NCCCOc3c(CC)nc(nc3N)N
FormulaC21 H30 N6 O3
Name1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7ki8 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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PDB7ki8 Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001580
Resolution1.25 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
Enzymatic activity
Catalytic site (original residue number in PDB) I7 I22 W24 D29 L30 F33 L59 T97 T119
Catalytic site (residue number reindexed from 1) I5 I20 W22 D27 L28 F31 L57 T95 T117
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:7ki8, PDBe:7ki8, PDBj:7ki8
PDBsum7ki8
PubMed
UniProtA0PQG8

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