Structure of PDB 3iob Chain A Binding Site BS01

Receptor Information
>3iob Chain A (length=287) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVR
AAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAF
TPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRP
DRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYL
DPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLEL
RDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
Ligand information
Ligand IDA4D
InChIInChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyHLJHWWUZHBUUAC-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CS)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CS)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS)O)O)N
ACDLabs 11.02n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS)N
FormulaC10 H13 N5 O3 S
Name5'-thioadenosine
ChEMBLCHEMBL1230723
DrugBank
ZINCZINC000005139067
PDB chain3iob Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3iob A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H44 G46 H47 F157 G158 K160 D161 T186 V187 M195
Binding residue
(residue number reindexed from 1)		H42 G44 H45 F155 G156 K158 D159 T184 V185 M193
Annotation score3
Binding affinityMOAD: Kd=380uM
PDBbind-CN: -logKd/Ki=3.42,Kd=380uM
BindingDB: Kd=3.80e+5nM
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) M38 H42 H45 D86 D87 Q90 K158 S194 S195 R196
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:3iob, PDBe:3iob, PDBj:3iob
PDBsum3iob
PubMed19827080
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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