Structure of PDB 7t7q Chain X Binding Site BS02

Receptor Information
>7t7q 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 ID06U
InChIInChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
InChIKeyKEPLBUUTAQCZOE-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccncc3
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccncc3
CACTVS 3.370CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccncc3
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc3
ACDLabs 12.01n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC
FormulaC22 H23 N5 O
Name6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
ChEMBLCHEMBL4483572
DrugBank
ZINCZINC000095589199
PDB chain7t7q 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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PDB7t7q Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L5 V6 A7 Q19 D27 L28 V31 I50 F92
Binding residue
(residue number reindexed from 1)		L5 V6 A7 Q19 D27 L28 V31 I50 F92
Annotation score1
Enzymatic activity
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:7t7q, PDBe:7t7q, PDBj:7t7q
PDBsum7t7q
PubMed35143481
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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