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Receptor Information

>4xu2 Chain B (length=258) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGADI
DGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLSL
AAGLAVLDSVAPLIETGLKWPNDVLARGGKLAGILAEVAQPFVVLGVGLN
VTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNANPQL
AADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTVVVS
AGDVVHLR

Ligand ID

44Q

InChI

InChI=1S/C20H29N9O6S2/c21-17-16-18(23-8-22-17)29(9-24-16)19-12(30)5-10(35-19)6-25-37(33,34)28-14(31)4-2-1-3-13-15-11(7-36-13)26-20(32)27-15/h8-13,15,19,25,30H,1-7H2,(H,28,31)(H2,21,22,23)(H2,26,27,32)/t10-,11-,12+,13-,15-,19+/m0/s1

InChIKey

CZQLNGUCLOAYQM-TVYLXWJSSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(O)C5
OpenEye OEToolkits 1.9.2	c1nc(c2c(n1)n(cn2)C3C(CC(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N
CACTVS 3.385	Nc1ncnc2n(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[C@H]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C[CH]3O
OpenEye OEToolkits 1.9.2	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N

Formula

C20 H29 N9 O6 S2

Name

3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine

PDB chain

4xu2 Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4xu2 Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Resolution	1.85003 Å
Binding residue (original residue number in PDB)	S38 T39 N40 Q63 G66 R67 G68 R69 R72 G73 W74 A75 N130 K138 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 N122 K130 I134 V147 G148 N150 V158 D159 A162
Annotation score	2
Binding affinity	MOAD: Kd=0.592nM

Catalytic site (original residue number in PDB)	R69 K138 R266
Catalytic site (residue number reindexed from 1)	R66 K130 R258
Enzyme Commision number	6.3.4.15: biotin--[biotin carboxyl-carrier protein] ligase.

	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

PDB	RCSB:4xu2, PDBe:4xu2, PDBj:4xu2
PDBsum	4xu2
PubMed	26299766
UniProt	I6YFP0\|BIRA_MYCTU Biotin--[acetyl-CoA-carboxylase] ligase (Gene Name=birA)

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Structure of PDB 4xu2 Chain B Binding Site BS01