Structure of PDB 3tq8 Chain A Binding Site BS02

Receptor Information
>3tq8 Chain A (length=171) Species: 777 (Coxiella burnetii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIITLIAAMDKNRLIGRNNELPWHLPADLAHFKSITLGKPIVMGRRTFDS
IGKPLPHRRNIVITQQKNLIIEGCDIFYSLDDALSALTKEPEVIIIGGAR
IFKEALPKADKMILTIINHSFEGDVYFPEWNDKEWKITSQIKHERDNPYP
FQFLELRRLENLYFQGHHHHH
Ligand information
Ligand IDTOP
InChIInChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyIEDVJHCEMCRBQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
ACDLabs 10.04n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2
FormulaC14 H18 N4 O3
NameTRIMETHOPRIM
ChEMBLCHEMBL22
DrugBankDB00440
ZINCZINC000006627681
PDB chain3tq8 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tq8 Structural genomics for drug design against the pathogen Coxiella burnetii.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I6 A7 A8 L21 D28 F32 I51 I96
Binding residue
(residue number reindexed from 1)		I6 A7 A8 L21 D28 F32 I51 I96
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I6 L21 W23 D28 L29 F32 L55 V93 T115
Catalytic site (residue number reindexed from 1) I6 L21 W23 D28 L29 F32 L55 V93 T115
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:3tq8, PDBe:3tq8, PDBj:3tq8
PDBsum3tq8
PubMed26033498
UniProtQ83AB2

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