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Receptor Information

>3coz Chain B (length=278) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQYPRTPDDDLAQLRAEGVEIAFTPTTAAMY
PDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEK
DYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAA
VALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPM
PLNGSGRLLVAARLGTTRLLDNIAIEIG

Ligand ID

54H

InChI

InChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8-,10-,11-,15-/m1/s1

InChIKey

TXCZGHBHNXNXMA-FGOODDOWSA-N

SMILES

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

Formula

C15 H23 N7 O7 S

Name

5'-O-(D-valylsulfamoyl)adenosine;
5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine

PDB chain

3coz Chain B Residue 402 [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	3coz Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	T39 M40 G46 H47 Q72 F157 G158 D161 Q164 T186 V187 M195
Binding residue (residue number reindexed from 1)	T38 M39 G45 H46 Q71 F147 G148 D151 Q154 T176 V177 M185
Annotation score	2
Binding affinity	MOAD: Kd=2.7uM

Catalytic site (original residue number in PDB)	M40 H44 H47 D88 D89 Q92 K160 S196 S197 R198
Catalytic site (residue number reindexed from 1)	M39 H43 H46 D78 D79 Q82 K150 S186 S187 R188
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:3coz, PDBe:3coz, PDBj:3coz
PDBsum	3coz
PubMed	18821554
UniProt	P9WIL5\|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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Structure of PDB 3coz Chain B Binding Site BS01