Structure of PDB 4lek Chain X Binding Site BS02

Receptor Information
>4lek 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 ID1DN
InChIInChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)
InChIKeyWHHHBZDVDZWFFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1OC)c5sccn5
ACDLabs 12.01n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(OC)c(OC)c5
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OC)n(c(n2)c3nccs3)c4ccc5c(c4)nc(nc5N)N
FormulaC20 H17 N7 O2 S
Name7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
ChEMBLCHEMBL3128016
DrugBank
ZINCZINC000098207953
PDB chain4lek Chain X Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lek Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L6 V7 A8 L21 D28 L29 V32 S50 F93
Binding residue
(residue number reindexed from 1)		L5 V6 A7 L20 D27 L28 V31 S49 F92
Annotation score1
Binding affinityMOAD: Ki=0.16nM
BindingDB: Ki=0.160000nM
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:4lek, PDBe:4lek, PDBj:4lek
PDBsum4lek
PubMed24428639
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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