Structure of PDB 3ag6 Chain B Binding Site BS01

Receptor Information
>3ag6 Chain B (length=283) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTKLITTVKEMQHIVKAAKRSGTTIGFIPTMGALHDGHLTMVRESVSTND
ITIVSVFVNPLQFGPNEDFDAYPRQIDKDLELVSEVGADIVFHPAVEDMY
PGELGIDVKVGPLADVLEGAKRPGHFDGVVTVVNKLFNIVMPDYAYFGKK
DAQQLAIVEQMVKDFNHAVEIIGIDIVREADGLAKSSRNVYLTEQERQEA
VHLSKSLLLAQALYQDGERQSKVIIDRVTEYLESHISERIEEVAVYSYPQ
LVEQHEITGRIFISLAVKFSKARLIDNIIIGAE
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 chain3ag6 Chain B Residue 502 [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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PDB3ag6 Substrate-induced closing of the active site revealed by the crystal structure of pantothenate synthetase from Staphylococcus aureus.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P29 T30 M31 H38 M41 Q62 V132 F147 G148 K150 D151 Q154 I176 V177 K185
Binding residue
(residue number reindexed from 1)		P29 T30 M31 H38 M41 Q62 V132 F147 G148 K150 D151 Q154 I176 V177 K185
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M31 H35 H38 K78 D79 L82 K150 S186 S187 R188
Catalytic site (residue number reindexed from 1) M31 H35 H38 K78 D79 L82 K150 S186 S187 R188
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0015940 pantothenate biosynthetic 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:3ag6, PDBe:3ag6, PDBj:3ag6
PDBsum3ag6
PubMed20568730
UniProtQ2FV22|PANC_STAA8 Pantothenate synthetase (Gene Name=panC)

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