Structure of PDB 8eni Chain A Binding Site BS01

Receptor Information
>8eni Chain A (length=321) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKYSQDVLQLLYKNKPNYISGQSIAESLNISRTAVKKVIDQLKLEGCKID
SVNHKGHLLQQLPDIWYQGIIDQYTKSSALFDFSEVYDSIDSTQLAAKKS
LVGNQSSFFILSDEQTKGRGRFNRHWSSKGQGLWMSVVLRPNVAFSMISK
FNLFIALGIRDAIQHFSQDEVKVKWPNDIYIDNGKVCGFLTEMVANNDGI
EAIICGIGINLTQQLENFDESIRHRATSIQLHDKNKLDRYQFLERLLQEI
EKRYNQFLTLPFSEIREEYIAASNIWNRTLLFTENDKQFKGQAIDLDYDG
YLIVRDEAGESHRLISADIDF
Ligand information
Ligand IDWNE
InChIInChI=1S/C24H31FN6O3S/c1-15-9-10-19-18(13-15)30(24(33)34-19)11-5-6-12-31-22(25)16(28-29-31)7-3-2-4-8-20-21-17(14-35-20)26-23(32)27-21/h9-10,13,17,20-21H,2-8,11-12,14H2,1H3,(H2,26,27,32)/t17-,20-,21-/m0/s1
InChIKeyDLFQUZRTJJWUQY-YYWHXJBOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2OC(=O)N(CCCCn3nnc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)c3F)c2c1
ACDLabs 12.01O=C1NC2C(CCCCCc3nnn(CCCCN4c5cc(C)ccc5OC4=O)c3F)SCC2N1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)N(C(=O)O2)CCCCn3c(c(nn3)CCCCC[C@H]4C5C(CS4)NC(=O)N5)F
CACTVS 3.385Cc1ccc2OC(=O)N(CCCCn3nnc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c3F)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)N(C(=O)O2)CCCCn3c(c(nn3)CCCCCC4C5C(CS4)NC(=O)N5)F
FormulaC24 H31 F N6 O3 S
Name3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
ChEMBLCHEMBL5278940
DrugBank
ZINC
PDB chain8eni Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8eni Halogenation of Biotin Protein Ligase Inhibitors Improves Whole Cell Activity against Staphylococcus aureus.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S93 T94 Q95 Q116 G119 R120 G121 R122 H126 W127 K187 F191 G208 I209 G210 I224 A228
Binding residue
(residue number reindexed from 1)		S92 T93 Q94 Q115 G118 R119 G120 R121 H125 W126 K185 F189 G206 I207 G208 I222 A226
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.4.15: biotin--[biotin carboxyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004077 biotin--[biotin carboxyl-carrier protein] ligase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0016874 ligase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009249 protein lipoylation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8eni, PDBe:8eni, PDBj:8eni
PDBsum8eni
PubMed29131575
UniProtA0A0H3JRH8

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