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Receptor Information

>3coy Chain B (length=279) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQAYPRTPDDDLAQLRAEGVEIAFTPTTAAM
YPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGE
KDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAA
AVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGP
MPLNGSGRLLVAARLGTTRLLDNIAIEIG

Ligand ID

53H

InChI

InChI=1S/C16H25N7O7S/c1-16(2,3)11(17)14(26)22-31(27,28)29-4-7-9(24)10(25)15(30-7)23-6-21-8-12(18)19-5-20-13(8)23/h5-7,9-11,15,24-25H,4,17H2,1-3H3,(H,22,26)(H2,18,19,20)/t7-,9-,10-,11+,15-/m1/s1

InChIKey

ZUUYOZYPJCVYHV-YEFHITBRSA-N

SMILES

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

Formula

C16 H25 N7 O7 S

Name

5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine;
5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine

PDB chain

3coy Chain B Residue 302 [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	3coy Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate.
Resolution	2.03 Å
Binding residue (original residue number in PDB)	P38 T39 M40 G46 H47 L50 Q72 F157 G158 D161 Q164 T186 V187 M195
Binding residue (residue number reindexed from 1)	P37 T38 M39 G45 H46 L49 Q71 F148 G149 D152 Q155 T177 V178 M186
Annotation score	2
Binding affinity	MOAD: Kd=0.96uM BindingDB: Ki=300nM

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 D79 D80 Q83 K151 S187 S188 R189
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:3coy, PDBe:3coy, PDBj:3coy
PDBsum	3coy
PubMed	18821554
UniProt	P9WIL5\|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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Structure of PDB 3coy Chain B Binding Site BS01