Structure of PDB 6nnh Chain A Binding Site BS01

Receptor Information
>6nnh Chain A (length=159) Species: 83332 (Mycobacterium tuberculosis H37Rv) [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 chain6nnh 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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PDB6nnh Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Resolution1.523 Å
Binding residue
(original residue number in PDB)		I5 W6 D27 F31 L50 I94
Binding residue
(residue number reindexed from 1)		I5 W6 D27 F31 L50 I94
Annotation score1
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:6nnh, PDBe:6nnh, PDBj:6nnh
PDBsum6nnh
PubMed31282477
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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