Structure of PDB 4s3m Chain B Binding Site BS01

Receptor Information
>4s3m Chain B (length=263) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAIIGPGAVGTTIAYELQQSLPHTTLIGRHAKTITYYTVPHAPAQDIVV
KGYEDVTNTFDVIIIAVKTHQLDAVIPHLTYLAHEDTLIILAQNGYGQLE
HIPFKNVCQAVVYISGQKKGDVVTHFRDYQLRIQDNALTRQFRDLVQDSQ
IDIVLEANIQQAIWYKLLVNLGINSITLLGRQTVAIMHNPEIRILCRQLL
LDGCRVAQAEGLNFSEQTVDTIMTIYQLEVEAIQGFIYRRAREHNLDTPY
LDTIYSFLRAYQQ
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain4s3m Chain B Residue 500 [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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PDB4s3m Evidence of Kinetic Cooperativity in Dimeric Ketopantoate Reductase from Staphylococcus aureus.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P10 G11 A12 V13 R33 Y56 V70 K71 Q74 N97 V115 I117 S118 G119 K121 E251
Binding residue
(residue number reindexed from 1)		P7 G8 A9 V10 R30 Y53 V67 K68 Q71 N94 V112 I114 S115 G116 K118 E229
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K169
Catalytic site (residue number reindexed from 1) K166
Enzyme Commision number 1.1.1.169: 2-dehydropantoate 2-reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004616 phosphogluconate dehydrogenase (decarboxylating) activity
GO:0008677 2-dehydropantoate 2-reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0015940 pantothenate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4s3m, PDBe:4s3m, PDBj:4s3m
PDBsum4s3m
PubMed25946571
UniProtA0A0J9X201

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