Structure of PDB 3lg4 Chain B Binding Site BS02

Receptor Information
>3lg4 Chain B (length=157) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSILVAHDLQRVIGFENQLPWHLPNDLKHYKKLSTGHTLVMGRKTFESI
GKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIIGGQTLFEE
MIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHT
FLHLIRK
Ligand information
Ligand ID52V
InChIInChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1
InChIKeyXZXVRKHUCSXVBM-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N
CACTVS 3.341COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N
ACDLabs 10.04C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
OpenEye OEToolkits 1.5.0Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C)C#Cc3c(nc(nc3N)N)C)C
FormulaC24 H26 N4 O
Name5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
ChEMBLCHEMBL576976
DrugBank
ZINCZINC000040860443
PDB chain3lg4 Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lg4 Predicting resistance mutations using protein design algorithms.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		L5 V6 A7 Q19 L20 D27 L28 Y31 I50 I92
Binding residue
(residue number reindexed from 1)		L5 V6 A7 Q19 L20 D27 L28 Y31 I50 I92
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L5 L20 W22 D27 L28 Y31 L54 V89 T111
Catalytic site (residue number reindexed from 1) L5 L20 W22 D27 L28 Y31 L54 V89 T111
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:3lg4, PDBe:3lg4, PDBj:3lg4
PDBsum3lg4
PubMed20643959
UniProtP0A017|DYR_STAAU Dihydrofolate reductase (Gene Name=folA)

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