Structure of PDB 4xty Chain B Binding Site BS01

Receptor Information
>4xty 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
AAGLAVLDSVAPLIAVPETGLKWPNDVLARGGKLAGILAEVAQPFVVLGV
GLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNAN
PQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTV
VVSAGDVVHLR
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 B 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)		S35 T36 N37 Q60 G63 R64 G65 R66 R69 G70 W71 A72 I80 N125 K133 G136 I137 V150 G151 N153 V161 D162 A165
Annotation score2
Binding affinityMOAD: Kd=0.614nM
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: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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