Structure of PDB 3sr5 Chain X Binding Site BS02

Receptor Information
>3sr5 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]
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESI
GKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEE
MIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHT
FLHLIRK
Ligand information
Ligand IDQ12
InChIInChI=1S/C17H18N4O2/c1-9-6-12-13(20-17(19)21-16(12)18)8-11(9)10-4-5-14(22-2)15(7-10)23-3/h4-8H,1-3H3,(H4,18,19,20,21)
InChIKeyUGJMRAQTQALEME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3c1c(cc(c(c1)c2ccc(OC)c(OC)c2)C)c(nc3N)N
CACTVS 3.370COc1ccc(cc1OC)c2cc3nc(N)nc(N)c3cc2C
OpenEye OEToolkits 1.7.2Cc1cc2c(cc1c3ccc(c(c3)OC)OC)nc(nc2N)N
FormulaC17 H18 N4 O2
Name7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine
ChEMBLCHEMBL1818114
DrugBank
ZINCZINC000072112326
PDB chain3sr5 Chain X Residue 169 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sr5 Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		L6 V7 A8 L21 D28 L29 V32 F93
Binding residue
(residue number reindexed from 1)		L5 V6 A7 L20 D27 L28 V31 F92
Annotation score1
Binding affinityMOAD: Ki=0.35nM
BindingDB: Ki=0.35nM
Enzymatic activity
Catalytic site (original residue number in PDB) L6
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:3sr5, PDBe:3sr5, PDBj:3sr5
PDBsum3sr5
PubMed21831637
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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