Structure of PDB 3ioe Chain B Binding Site BS01

Receptor Information

>3ioe Chain B (length=280) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQFAYPRTPDDDLAQLRAEGVEIAFTPTTAA
MYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFG
EKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRA
AAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLG
PMPLNGSGRLLVAARLGTTRLLDNIAIEIG

Ligand information

Ligand ID

A7D

InChI

InChI=1S/C14H21N5O5S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(23)10(22)8(24-14)4-25-2-1-7(21)3-20/h5-8,10-11,14,20-23H,1-4H2,(H2,15,16,17)/t7-,8-,10-,11-,14-/m1/s1

InChIKey

QSBLNOGMFRGVGL-BAYCTPFLSA-N

SMILES

Software	SMILES
CACTVS 3.352	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H](O)CO)[C@@H](O)[C@H]3O
CACTVS 3.352	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)O)O)N
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@H](CO)O)O)O)N
ACDLabs 11.02	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCC(O)CO)N

Formula

C14 H21 N5 O5 S

Name

5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine

PDB chain

3ioe Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3ioe A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Resolution	1.95 Å
Binding residue (original residue number in PDB)	T39 M40 H44 G46 H47 L50 Q72 V142 F157 G158 D161 V187 M195
Binding residue (residue number reindexed from 1)	T38 M39 H43 G45 H46 L49 Q71 V134 F149 G150 D153 V179 M187
Annotation score	2
Binding affinity	MOAD: Kd=540uM

Enzymatic activity

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 D80 D81 Q84 K152 S188 S189 R190
Enzyme Commision number	6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).

Gene Ontology

	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

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:3ioe, PDBe:3ioe, PDBj:3ioe
PDBsum	3ioe
PubMed	19827080
UniProt	P9WIL5\|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

[Back to BioLiP]