Structure of PDB 1n2i Chain B Binding Site BS01

Receptor Information
>1n2i Chain B (length=287) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIA
FTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVR
PDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRY
LDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLE
LRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG
Ligand information
Ligand IDPAJ
InChIInChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1
InChIKeyGDPVENOGSVMRJL-FSRKKXLISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(CO)[C@H](C(=O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
CACTVS 3.341CC(C)(CO)[CH](O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)CO
CACTVS 3.341CC(C)(CO)[C@@H](O)C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C)(CO)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
FormulaC16 H24 N5 O10 P
NamePANTOYL ADENYLATE
ChEMBL
DrugBankDB02694
ZINCZINC000015779814
PDB chain1n2i Chain B Residue 1002 [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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PDB1n2i Crystal structures of a pantothenate synthetase from M. tuberculosis and its complexes with substrates and a reaction intermediate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P38 T39 M40 G46 H47 L50 Q72 V142 F157 G158 K160 D161 Q164 T186 V187 M195
Binding residue
(residue number reindexed from 1)		P37 T38 M39 G45 H46 L49 Q71 V141 F156 G157 K159 D160 Q163 T185 V186 M194
Annotation score3
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 D87 D88 Q91 K159 S195 S196 R197
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:1n2i, PDBe:1n2i, PDBj:1n2i
PDBsum1n2i
PubMed12717031
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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