Structure of PDB 7k6c Chain B Binding Site BS02

Receptor Information
>7k6c Chain B (length=160) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTIGLIWAQTRAGVIGADGAIPWRLPEDQARFKRITMGHTVIMGRKTWES
LPGSVRPLPGRPNIVLTRDALFEPDGALAVGSADAALAASDEAPWVIGGG
EIYRLFLPLAQRCEVTVVEADVPGDALAPELGEGWVVETNDWQTSESGLR
YQFLSYRKVD
Ligand information
Ligand IDMMV
InChIInChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKeyVDGXZSSDCDPCRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc2ccccc2OCCCOc1c(nc(nc1CC)N)N
CACTVS 3.370CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O
FormulaC18 H24 N4 O4
Name3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
ChEMBLCHEMBL3040038
DrugBank
ZINCZINC000095921197
PDB chain7k6c Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7k6c Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium abscessus ATCC 19977 / DSM 44196 with NADP and inhibitor P218
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I8 W9 D30 Q31 F34 L53 L60 R63 I99
Binding residue
(residue number reindexed from 1)		I6 W7 D28 Q29 F32 L51 L58 R61 I97
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I8 I23 W25 D30 Q31 F34 L60 P96 T118
Catalytic site (residue number reindexed from 1) I6 I21 W23 D28 Q29 F32 L58 P94 T116
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:0046872 metal ion binding
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:7k6c, PDBe:7k6c, PDBj:7k6c
PDBsum7k6c
PubMed
UniProtB1MD46

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