Structure of PDB 4kne Chain A Binding Site BS01

Receptor Information
>4kne Chain A (length=159) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSL
PAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVY
ALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLR
YRLYSYHRS
Ligand information
Ligand ID1CY
InChIInChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
InChIKeyQMNFFXRFOJIOKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C
CACTVS 3.352CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2
ACDLabs 11.02Clc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N
FormulaC11 H14 Cl N5
Name1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine;
Cycloguanil
ChEMBLCHEMBL747
DrugBankDB14763
ZINCZINC000000001233
PDB chain4kne Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kne Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I5 W6 D27 Q28 F31 L50 I94
Binding residue
(residue number reindexed from 1)		I5 W6 D27 Q28 F31 L50 I94
Annotation score1
Binding affinityMOAD: Kd=1.26uM
PDBbind-CN: -logKd/Ki=5.90,Kd=1.26uM
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) I5 I20 W22 D27 Q28 F31 L57 T91 T113
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:4kne, PDBe:4kne, PDBj:4kne
PDBsum4kne
PubMed24210757
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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