Structure of PDB 3rux Chain B Binding Site BS01

Receptor Information
>3rux Chain B (length=261) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGADI
DGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLSL
AAGLAVLDSVAPLIAVAETGLKWPNDVLARGGKLAGILAEVAQPFVVLGV
GLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNAN
PQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTV
VVSAGDVVHLR
Ligand information
Ligand IDBS5
InChIInChI=1S/C20H29N9O7S2/c21-17-14-18(23-7-22-17)29(8-24-14)19-16(32)15(31)10(36-19)5-25-38(34,35)28-12(30)4-2-1-3-11-13-9(6-37-11)26-20(33)27-13/h7-11,13,15-16,19,25,31-32H,1-6H2,(H,28,30)(H2,21,22,23)(H2,26,27,33)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
InChIKeyRSZBCKJLQVSFKT-RHCAYAJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O)N
FormulaC20 H29 N9 O7 S2
Name5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
ChEMBLCHEMBL3140272
DrugBank
ZINCZINC000098208707
PDB chain3rux Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rux Bisubstrate Adenylation Inhibitors of Biotin Protein Ligase from Mycobacterium tuberculosis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S38 T39 N40 Q63 G66 R67 G68 R69 R72 G73 W74 A75 I83 K138 G141 I142 V155 G156 N158 V166 D167 A170
Binding residue
(residue number reindexed from 1)		S35 T36 N37 Q60 G63 R64 G65 R66 R69 G70 W71 A72 I80 K133 G136 I137 V150 G151 N153 V161 D162 A165
Annotation score2
Binding affinityMOAD: Kd=0.53nM
BindingDB: Kd=0.865000nM
Enzymatic activity
Catalytic site (original residue number in PDB) R69 K138 R266
Catalytic site (residue number reindexed from 1) R66 K133 R261
Enzyme Commision number 6.3.4.15: biotin--[biotin carboxyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0004077 biotin--[biotin carboxyl-carrier protein] ligase activity
GO:0016874 ligase activity
GO:0036094 small molecule binding
Biological Process
GO:0036211 protein modification process
GO:0043687 post-translational protein modification
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:3rux, PDBe:3rux, PDBj:3rux
PDBsum3rux
PubMed22118677
UniProtP96884

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