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Receptor Information

>4xu1 Chain A (length=263) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGAD
IDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLS
LAAGLAVLDSVAPLIAVPPAETGLKWPNDVLARGGKLAGILAEVAQPFVV
LGVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWR
NANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGG
RTVVVSAGDVVHL

Ligand ID

44O

InChI

InChI=1S/C20H29N9O6S2/c21-18-17-19(24-9-23-18)29(10-25-17)15-6-22-5-11(35-15)7-34-37(32,33)28-14(30)4-2-1-3-13-16-12(8-36-13)26-20(31)27-16/h9-13,15-16,22H,1-8H2,(H,28,30)(H2,21,23,24)(H2,26,27,31)/t11-,12-,13-,15+,16-/m0/s1

InChIKey

IFZKEQZLBVWVDE-RDUHTLEXSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1nc(c2c(n1)n(cn2)[C@H]3CNC[C@H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@H]3CNC[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O3
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3CNC[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O3
ACDLabs 12.01	O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)CNC5
OpenEye OEToolkits 1.9.2	c1nc(c2c(n1)n(cn2)C3CNCC(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N

Formula

C20 H29 N9 O6 S2

Name

[(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate

PDB chain

4xu1 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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Structure summary

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PDB	4xu1 Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Resolution	1.70001 Å
Binding residue (original residue number in PDB)	S38 T39 N40 Q63 G66 R67 G68 R69 R72 W74 A75 I83 K138 G141 I142 V155 G156 N158 V166 D167 A170
Binding residue (residue number reindexed from 1)	S36 T37 N38 Q61 G64 R65 G66 R67 R70 W72 A73 I81 K136 G139 I140 V153 G154 N156 V164 D165 A168
Annotation score	2
Binding affinity	MOAD: Kd=0.324nM PDBbind-CN: -logKd/Ki=9.49,Kd=0.324nM

Catalytic site (original residue number in PDB)	R69 K138
Catalytic site (residue number reindexed from 1)	R67 K136
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:4xu1, PDBe:4xu1, PDBj:4xu1
PDBsum	4xu1
PubMed	26299766
UniProt	I6YFP0\|BIRA_MYCTU Biotin--[acetyl-CoA-carboxylase] ligase (Gene Name=birA)

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Structure of PDB 4xu1 Chain A Binding Site BS01