Structure of PDB 3i8a Chain X Binding Site BS01

Receptor Information
>3i8a Chain X (length=157) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSILVAHDLQRVIGFENQLPWHLPNDLKNVKKLSTGHTLVMGRKTFESI
GKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLYEE
MIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHT
FLHLIRK
Ligand information
Ligand IDN22
InChIInChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKeyNNFDQABYXZBKRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
ACDLabs 10.04n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
FormulaC17 H20 N4 O2
Name5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
ChEMBLCHEMBL485961
DrugBankDB08234
ZINC
PDB chain3i8a Chain X Residue 219 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i8a Towards the understanding of resistance mechanisms in clinically isolated trimethoprim-resistant, methicillin-resistant Staphylococcus aureus dihydrofolate reductase.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		L5 V6 A7 D27 L28 V31 S49 I50 F92
Binding residue
(residue number reindexed from 1)		L5 V6 A7 D27 L28 V31 S49 I50 F92
Annotation score1
Binding affinityMOAD: Ki=0.12uM
Enzymatic activity
Catalytic site (original residue number in PDB) L5
Catalytic site (residue number reindexed from 1) L5
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
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:3i8a, PDBe:3i8a, PDBj:3i8a
PDBsum3i8a
PubMed20026215
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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