Structure of PDB 3sqy Chain X Binding Site BS02

Receptor Information
>3sqy 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 IDQ11
InChIInChI=1S/C15H14N4O/c1-20-13-5-3-2-4-10(13)9-6-7-11-12(8-9)18-15(17)19-14(11)16/h2-8H,1H3,(H4,16,17,18,19)
InChIKeyGZWYCJUKEDOCPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccccc1c2ccc3c(c2)nc(nc3N)N
CACTVS 3.370COc1ccccc1c2ccc3c(N)nc(N)nc3c2
ACDLabs 12.01n3c1c(ccc(c1)c2ccccc2OC)c(nc3N)N
FormulaC15 H14 N4 O
Name7-(2-methoxyphenyl)quinazoline-2,4-diamine
ChEMBLCHEMBL1818113
DrugBank
ZINCZINC000069137120
PDB chain3sqy 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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PDB3sqy Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L6 V7 A8 L21 D28 V32 F93
Binding residue
(residue number reindexed from 1)		L5 V6 A7 L20 D27 V31 F92
Annotation score1
Binding affinityMOAD: Ki=2.7nM
BindingDB: Ki=2.7nM
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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Cellular Component
External links
PDB RCSB:3sqy, PDBe:3sqy, PDBj:3sqy
PDBsum3sqy
PubMed21831637
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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