Structure of PDB 4xty Chain A Binding Site BS01

Receptor Information
>4xty Chain A (length=264) 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
GRTVVVSAGDVVHL
Ligand information
Ligand ID44L
InChIInChI=1S/C20H28FN9O6S2/c21-13-16(32)10(36-19(13)30-8-25-15-17(22)23-7-24-18(15)30)5-26-38(34,35)29-12(31)4-2-1-3-11-14-9(6-37-11)27-20(33)28-14/h7-11,13-14,16,19,26,32H,1-6H2,(H,29,31)(H2,22,23,24)(H2,27,28,33)/t9-,10+,11-,13+,14-,16+,19+/m0/s1
InChIKeyYGQCUYNQUMQODL-LHWMPIBMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(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)F)N
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)F)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3F
CACTVS 3.385Nc1ncnc2n(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]3F
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(F)C5O
FormulaC20 H28 F N9 O6 S2
Name2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
ChEMBLCHEMBL3614058
DrugBank
ZINCZINC000263621265
PDB chain4xty 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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PDB4xty Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Resolution1.80003 Å
Binding residue
(original residue number in PDB)		S38 T39 N40 Q63 G66 R67 G68 R69 R72 G73 W74 A75 I83 N130 K138 G141 I142 V155 G156 N158 V166 D167 A170
Binding residue
(residue number reindexed from 1)		S37 T38 N39 Q62 G65 R66 G67 R68 R71 G72 W73 A74 I82 N129 K137 G140 I141 V154 G155 N157 V165 D166 A169
Annotation score2
Binding affinityMOAD: Kd=0.614nM
PDBbind-CN: -logKd/Ki=9.21,Kd=0.614nM
Enzymatic activity
Catalytic site (original residue number in PDB) R69 K138
Catalytic site (residue number reindexed from 1) R68 K137
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:4xty, PDBe:4xty, PDBj:4xty
PDBsum4xty
PubMed26299766
UniProtI6YFP0|BIRA_MYCTU Biotin--[acetyl-CoA-carboxylase] ligase (Gene Name=birA)

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