Structure of PDB 4xu3 Chain A Binding Site BS01

Receptor Information
>4xu3 Chain A (length=263) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGAD
IDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLS
LAAGLAVLDSVAPLIVPPAETGLKWPNDVLARGGKLAGILAEVAQPFVVL
GVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRN
ANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGR
TVVVSAGDVVHLR
Ligand information
Ligand ID44R
InChIInChI=1S/C18H27N9O5S2/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14/h8-9,11-12,14,23H,1-7,10H2,(H,26,28)(H2,19,20,21)(H2,24,25,29)/t11-,12-,14-/m0/s1
InChIKeyHEOBKFIXAMLSMW-OBJOEFQTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)N
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N
CACTVS 3.385Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCCOCn3c4ncnc(N)c4nc3
CACTVS 3.385Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12
FormulaC18 H27 N9 O5 S2
NameN-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
ChEMBLCHEMBL3614063
DrugBank
ZINCZINC000263620503
PDB chain4xu3 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xu3 Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Resolution2.24268 Å
Binding residue
(original residue number in PDB)		S38 T39 N40 Q63 G66 R67 R69 R72 G73 W74 A75 K138 I142 V155 G156 N158 V166 D167 A170
Binding residue
(residue number reindexed from 1)		S36 T37 N38 Q61 G64 R65 R67 R70 G71 W72 A73 K135 I139 V152 G153 N155 V163 D164 A167
Annotation score2
Binding affinityMOAD: Kd=0.315nM
PDBbind-CN: -logKd/Ki=9.50,Kd=0.315nM
Enzymatic activity
Catalytic site (original residue number in PDB) R69 K138 R266
Catalytic site (residue number reindexed from 1) R67 K135 R263
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:0005524 ATP binding
GO:0009374 biotin binding
GO:0016874 ligase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0008284 positive regulation of cell population proliferation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xu3, PDBe:4xu3, PDBj:4xu3
PDBsum4xu3
PubMed26299766
UniProtI6YFP0|BIRA_MYCTU Biotin--[acetyl-CoA-carboxylase] ligase (Gene Name=birA)

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