Structure of PDB 3srs Chain X Binding Site BS01

Receptor Information
>3srs 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 IDM23
InChIInChI=1S/C17H17BrN4O/c1-3-23-15-5-4-10(18)7-12(15)11-8-14-13(6-9(11)2)16(19)22-17(20)21-14/h4-8H,3H2,1-2H3,(H4,19,20,21,22)
InChIKeyYCEDXTDKSNASDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C
ACDLabs 12.01Brc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3
OpenEye OEToolkits 1.7.2CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br
FormulaC17 H17 Br N4 O
Name7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine
ChEMBLCHEMBL1818124
DrugBank
ZINCZINC000072142444
PDB chain3srs Chain X Residue 168 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3srs Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L6 V7 A8 L21 D28 L29 V32 I51 F93
Binding residue
(residue number reindexed from 1)		L5 V6 A7 L20 D27 L28 V31 I50 F92
Annotation score1
Binding affinityMOAD: Ki=0.76nM
BindingDB: Ki=0.76nM
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:3srs, PDBe:3srs, PDBj:3srs
PDBsum3srs
PubMed21831637
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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