Structure of PDB 4xu0 Chain A Binding Site BS01

Receptor Information
>4xu0 Chain A (length=265) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGA
DIDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWL
SLAAGLAVLDSVAPLIAVPPAETGLKWPNDVLARGGKLAGILAEVAQPFV
VLGVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQW
RNANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVG
GRTVVVSAGDVVHLR
Ligand information
Ligand ID44N
InChIInChI=1S/C21H30N8O8S2/c1-21(33)16(31)11(37-19(21)29-9-25-15-17(22)23-8-24-18(15)29)6-36-39(34,35)28-13(30)5-3-2-4-12-14-10(7-38-12)26-20(32)27-14/h8-12,14,16,19,31,33H,2-7H2,1H3,(H,28,30)(H2,22,23,24)(H2,26,27,32)/t10-,11+,12-,14-,16+,19+,21+/m0/s1
InChIKeyBGUXFAITPCEERX-BKJQVYKZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]1(O)[CH](O)[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)O[CH]1n4cnc5c(N)ncnc45
CACTVS 3.385C[C@@]1(O)[C@H](O)[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n4cnc5c(N)ncnc45
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)(C)C5O
OpenEye OEToolkits 1.9.2C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O
OpenEye OEToolkits 1.9.2CC1(C(C(OC1n2cnc3c2ncnc3N)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O
FormulaC21 H30 N8 O8 S2
Name2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine
ChEMBLCHEMBL3614069
DrugBank
ZINCZINC000263620267
PDB chain4xu0 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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PDB4xu0 Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Resolution1.6 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
Binding residue
(residue number reindexed from 1)		S37 T38 N39 Q62 G65 R66 G67 R68 R71 G72 W73 A74 I82 K137 G140 I141 V154 G155 N157 V165 D166
Annotation score2
Binding affinityMOAD: Kd=0.769nM
PDBbind-CN: -logKd/Ki=9.11,Kd=0.769nM
Enzymatic activity
Catalytic site (original residue number in PDB) R69 K138 R266
Catalytic site (residue number reindexed from 1) R68 K137 R265
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:4xu0, PDBe:4xu0, PDBj:4xu0
PDBsum4xu0
PubMed26299766
UniProtI6YFP0|BIRA_MYCTU Biotin--[acetyl-CoA-carboxylase] ligase (Gene Name=birA)

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