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Receptor Information

>3cow Chain A (length=286) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVR
AAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAF
TPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRP
DRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYL
DPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLEL
RDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG

Ligand ID

52H

InChI

InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1

InChIKey

XLQHUZMFAIRQAT-YEFHITBRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
OpenEye OEToolkits 1.5.0	CC(C)(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
CACTVS 3.341	CC(C)(C)[CH](O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C
CACTVS 3.341	CC(C)(C)[C@@H](O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

Formula

C16 H24 N6 O8 S

Name

5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine;
5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine

PDB chain

3cow Chain A Residue 401 [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	3cow Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	P38 T39 M40 G46 H47 L50 Q72 F157 G158 K160 D161 Q164 T186 V187 M195
Binding residue (residue number reindexed from 1)	P36 T37 M38 G44 H45 L48 Q70 F155 G156 K158 D159 Q162 T184 V185 M193
Annotation score	2
Binding affinity	MOAD: Kd=0.125uM PDBbind-CN: -logKd/Ki=6.90,Kd=0.125uM BindingDB: Ki=270nM

Catalytic site (original residue number in PDB)	M40 H44 H47 D88 D89 Q92 K160 S196 S197 R198
Catalytic site (residue number reindexed from 1)	M38 H42 H45 D86 D87 Q90 K158 S194 S195 R196
Enzyme Commision number	6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004592	pantoate-beta-alanine ligase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0016874	ligase activity
GO:0030145	manganese ion binding
GO:0046872	metal ion binding

	Biological Process
GO:0015940	pantothenate biosynthetic process
GO:0019482	beta-alanine metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:3cow, PDBe:3cow, PDBj:3cow
PDBsum	3cow
PubMed	18821554
UniProt	P9WIL5\|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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Structure of PDB 3cow Chain A Binding Site BS01