Structure of PDB 3ioe Chain A Binding Site BS01

Receptor Information
>3ioe Chain A (length=286) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRA
AKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFT
PTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPD
RVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLD
PAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELR
DIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
Ligand information
Ligand IDA7D
InChIInChI=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
InChIKeyQSBLNOGMFRGVGL-BAYCTPFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H](O)CO)[C@@H](O)[C@H]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@H](CO)O)O)O)N
ACDLabs 11.02n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCC(O)CO)N
FormulaC14 H21 N5 O5 S
Name5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine
ChEMBL
DrugBank
ZINCZINC000058650501
PDB chain3ioe Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ioe A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T39 H44 G46 H47 L50 Q72 V142 F157 G158 K160 D161 Q164 T186 V187 M195
Binding residue
(residue number reindexed from 1)		T36 H41 G43 H44 L47 Q69 V139 F154 G155 K157 D158 Q161 T183 V184 M192
Annotation score2
Binding affinityMOAD: Kd=540uM
PDBbind-CN: -logKd/Ki=3.27,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) M37 H41 H44 D85 D86 Q89 K157 S193 S194 R195
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ioe, PDBe:3ioe, PDBj:3ioe
PDBsum3ioe
PubMed19827080
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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