Structure of PDB 4xtx Chain A Binding Site BS01

Receptor Information
>4xtx Chain A (length=266) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTDRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASG
ADIDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGW
LSLAAGLAVLDSVAPLIAVPPAETGLKWPNDVLARGGKLAGILAEVAQPF
VVLGVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQ
WRNANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDV
GGRTVVVSAGDVVHLR
Ligand information
Ligand ID590
InChIInChI=1S/C20H27N11O7S2/c21-17-15-18(24-7-23-17)31(8-25-15)19-14(28-30-22)16(33)10(38-19)5-37-40(35,36)29-12(32)4-2-1-3-11-13-9(6-39-11)26-20(34)27-13/h7-11,13-14,16,19,33H,1-6H2,(H,29,32)(H2,21,23,24)(H2,26,27,34)/t9-,10+,11-,13-,14-,16+,19+/m0/s1
InChIKeyUYTYJXXHSCNPCG-ROPJLRCXSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(\N=[N+]=[N-])C5O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N=[N+]=[N-])N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3N=[N+]=[N-]
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N=[N+]=[N-])N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3N=[N+]=[N-]
FormulaC20 H27 N11 O7 S2
Name9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
ChEMBL
DrugBank
ZINCZINC000263621111
PDB chain4xtx 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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PDB4xtx Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Resolution2.3001 Å
Binding residue
(original residue number in PDB)		S38 T39 Q63 G66 R67 G68 R69 R72 G73 W74 A75 K138 G141 I142 V155 G156 N158 V166 D167 A170
Binding residue
(residue number reindexed from 1)		S38 T39 Q63 G66 R67 G68 R69 R72 G73 W74 A75 K138 G141 I142 V155 G156 N158 V166 D167 A170
Annotation score2
Binding affinityMOAD: Kd=0.027nM
PDBbind-CN: -logKd/Ki=10.57,Kd=0.027nM
Enzymatic activity
Catalytic site (original residue number in PDB) R69 K138 R266
Catalytic site (residue number reindexed from 1) R69 K138 R266
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:4xtx, PDBe:4xtx, PDBj:4xtx
PDBsum4xtx
PubMed26299766
UniProtI6YFP0|BIRA_MYCTU Biotin--[acetyl-CoA-carboxylase] ligase (Gene Name=birA)

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