Structure of PDB 6b89 Chain B Binding Site BS01

Receptor Information
>6b89 Chain B (length=226) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLTAKNLAKAYKGRRVVEDVSLTVNSGEIVGLLGPNGAGKTTTFYMVVG
IVPRDAGNIIIDDDDISLLPLHARARRGIGYLPQEASIFRRLSVYDNLMA
VLQIRDDLSAEQREDRANELMEEFHIEHLRDSMGQSLSGGERRRVEIARA
LAANPKFILLDEPFAGVDPISVIDIKRIIEHLRDSGLGVLITDHNVRETL
AVCERAYIVSQGHLIAHGTPTEILQD
Ligand information
Ligand IDNOV
InChIInChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
InChIKeyYJQPYGGHQPGBLI-KGSXXDOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O
CACTVS 3.370CO[CH]1[CH](OC(N)=O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C
ACDLabs 12.01O=C(c1ccc(O)c(c1)C\C=C(/C)C)NC3=C(O)c4ccc(OC2OC(C(OC)C(OC(=O)N)C2O)(C)C)c(c4OC3=O)C
CACTVS 3.370CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C
OpenEye OEToolkits 1.7.0Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O
FormulaC31 H36 N2 O11
NameNOVOBIOCIN;
4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzamido]-8-methylcoumarin-7-yl 3-O-carbamoyl-5,5-di-C-methyl-alpha-l-lyxofuranoside
ChEMBLCHEMBL36506
DrugBankDB01051
ZINCZINC000014879999
PDB chain6b89 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b89 The Antibiotic Novobiocin Binds and Activates the ATPase That Powers Lipopolysaccharide Transport.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F90 R91 R92 L93 Q136
Binding residue
(residue number reindexed from 1)		F89 R90 R91 L92 Q135
Annotation score1
Enzymatic activity
Enzyme Commision number 7.5.2.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0015920 lipopolysaccharide transport
GO:0043165 Gram-negative-bacterium-type cell outer membrane assembly
GO:0055085 transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:1990351 transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6b89, PDBe:6b89, PDBj:6b89
PDBsum6b89
PubMed29135241
UniProtP0A9V1|LPTB_ECOLI Lipopolysaccharide export system ATP-binding protein LptB (Gene Name=lptB)

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