Structure of PDB 7km9 Chain A Binding Site BS02

Receptor Information
>7km9 Chain A (length=158) Species: 362242 (Mycobacterium ulcerans Agy99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSL
PAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSAATWVIGGAQIYA
LALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGLRY
RMHSYRRL
Ligand information
Ligand IDWPJ
InChIInChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m0/s1
InChIKeyQMHPAIITCHQDEY-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@@H](C(F)F)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(C[CH](C(F)F)C(O)=O)c2
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@@H](C(F)F)C(O)=O)c2
ACDLabs 12.01CCc1nc(N)nc(c1OCCCOc2cccc(CC(C(F)F)C(O)=O)c2)N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CC(C(F)F)C(=O)O
FormulaC19 H24 F2 N4 O4
Name(2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7km9 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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PDB7km9 Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001913, tetragonal crystal form
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I7 W8 D29 L30 F33 L52 P53 R62 I100
Binding residue
(residue number reindexed from 1)		I5 W6 D27 L28 F31 L50 P51 R60 I93
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 T90 T112
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:7km9, PDBe:7km9, PDBj:7km9
PDBsum7km9
PubMed
UniProtA0PQG8

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