Structure of PDB 4km0 Chain B Binding Site BS01

Receptor Information
>4km0 Chain B (length=161) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWD
SLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQ
VYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSG
LRYRLYSYHRS
Ligand information
Ligand IDCP6
InChIInChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyWKSAUQYGYAYLPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl
ACDLabs 10.04Clc2ccc(c1c(nc(nc1CC)N)N)cc2
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)cc2
FormulaC12 H13 Cl N4
Name5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE;
PYRIMETHAMINE
ChEMBLCHEMBL36
DrugBankDB00205
ZINCZINC000000057464
PDB chain4km0 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4km0 Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		I5 W6 D27 F31 L50 I94
Binding residue
(residue number reindexed from 1)		I7 W8 D29 F33 L52 I96
Annotation score1
Binding affinityMOAD: Kd=0.91uM
Enzymatic activity
Catalytic site (original residue number in PDB) I5 I20 W22 D27 Q28 F31 L57 T91 T113
Catalytic site (residue number reindexed from 1) I7 I22 W24 D29 Q30 F33 L59 T93 T115
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0070401 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:4km0, PDBe:4km0, PDBj:4km0
PDBsum4km0
PubMed24210757
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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