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Receptor Information

>4xtv Chain B (length=262) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGAD
IDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLS
LAAGLAVLDSVAPLIAVPETGLKWPNDVLARGGKLAGILAEVAQPFVVLG
VGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNA
NPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRT
VVVSAGDVVHLR

Ligand ID

44K

InChI

InChI=1S/C21H31N9O4S2/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17/h10-15,17,26H,1-9H2,(H,29,31)(H2,22,23,24)(H2,27,28,32)/t12-,13+,14+,15+,17+/m1/s1

InChIKey

WZGWWAMUOOWNHU-MDLJMBGESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1nc(c2c(n1)n(cn2)C3CCC(C3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N
OpenEye OEToolkits 1.9.2	c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](C3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)N
ACDLabs 12.01	O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CCC(n3c4ncnc(N)c4nc3)C5
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3CC[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C3
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3

Formula

C21 H31 N9 O4 S2

Name

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

PDB chain

4xtv 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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Structure summary

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PDB	4xtv Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Resolution	1.45001 Å
Binding residue (original residue number in PDB)	S38 T39 N40 Q63 G66 R67 R69 R72 G73 W74 A75 I83 N130 K138 G141 I142 V155 G156 N158 V166 D167 A170
Binding residue (residue number reindexed from 1)	S36 T37 N38 Q61 G64 R65 R67 R70 G71 W72 A73 I81 N126 K134 G137 I138 V151 G152 N154 V162 D163 A166
Annotation score	2
Binding affinity	MOAD: Kd=0.54nM

Catalytic site (original residue number in PDB)	R69 K138 R266
Catalytic site (residue number reindexed from 1)	R67 K134 R262
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:4xtv, PDBe:4xtv, PDBj:4xtv
PDBsum	4xtv
PubMed	26299766
UniProt	I6YFP0\|BIRA_MYCTU Biotin--[acetyl-CoA-carboxylase] ligase (Gene Name=birA)

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Structure of PDB 4xtv Chain B Binding Site BS01