Structure of PDB 5kdr Chain A Binding Site BS01

Receptor Information
>5kdr Chain A (length=301) Species: 367830 (Staphylococcus aureus subsp. aureus USA300) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDFEKPLFEIRNKIESQEEIDMLEASLERETKKIYTNLKPWDRVQIARLQ
ERPTTLDYIPYIFDSFMELHGDRNFRDDPAMIGGIGFLNGRAVTVIGQQR
GKDTKDNIYRNFGMAHPEGYRKALRLMKQAEKFNRPIFTFIDTKGAYPGK
AAEERGQSESIATNLIEMASLKVPVIAIVIGEGGSGGALGIGIANKVLML
ENSTYSVISPEGAAALLWKDSNLAKIAAETMKITAHDIKQLGIIDDVISE
PLGGAHKDIEQQALAIKSAFVAQLDSLESLSRDEIANDRFEKFRNIGSYI
E
Ligand information
Ligand IDYT5
InChIInChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1
InChIKeyWMLLJSBRSSYYPT-PQUJRENYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O)[CH]1[CH](C)C(=O)NC1=O)c2ccccc2
CACTVS 3.385C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@H](C)C(=O)NC1=O)c2ccccc2
OpenEye OEToolkits 2.0.5CC=CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1C(C(=O)NC1=O)C)c2ccccc2
OpenEye OEToolkits 2.0.5C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)c2ccccc2
FormulaC25 H31 N3 O5
NameMoiramide B;
(2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide
ChEMBLCHEMBL181839
DrugBank
ZINCZINC000100194119
PDB chain5kdr Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kdr Crystal Structure of Carboxyltransferase from Staphylococcus aureus Bound to the Antibacterial Agent Moiramide B.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S198 L229
Binding residue
(residue number reindexed from 1)		S185 L216
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,Ki=5nM
Enzymatic activity
Enzyme Commision number 2.1.3.15: acetyl-CoA carboxytransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003989 acetyl-CoA carboxylase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
GO:0016874 ligase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:2001295 malonyl-CoA biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0009317 acetyl-CoA carboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kdr, PDBe:5kdr, PDBj:5kdr
PDBsum5kdr
PubMed27471863
UniProtQ2FXM7|ACCA_STAA8 Acetyl-coenzyme A carboxylase carboxyl transferase subunit alpha (Gene Name=accA)

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