Structure of PDB 7b3a Chain A Binding Site BS01

Receptor Information
>7b3a Chain A (length=276) Species: 147375 (Paenibacillus larvae subsp. larvae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLYLLDKSDYPKVKHLVRTKEEKSDVPLNAVINGTNVGNIYVDDPDHPK
AALVDAVGTTCFLIGDASSPVFGEHLKDCIENQLKDQCLESGGSYFIATL
FDKEWEKVLENAISHREYEPDYEFYHEFDKDKFNKVKSNYRSLTNEYTIK
RMDKELIQNDSDDTLRSCLSDFWDSIDDFLTKGVGFCVIKDEQVISSCFT
CYVDGNNHEISVETYDEEEQNKGLATKACEVYLEYCIENGITPHWSTFET
NVESVNLASKLGFEYRFKLKTYEFEY
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain7b3a Chain A Residue 301 [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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PDB7b3a Molecular basis of antibiotic self-resistance in a bee larvae pathogen.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		V211 E212 T213 Q219 N220 G222 A224 T225 W244 S245 T246 E252 S253 N255 L256 K259
Binding residue
(residue number reindexed from 1)		V212 E213 T214 Q220 N221 G223 A225 T226 W245 S246 T247 E253 S254 N256 L257 K260
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:7b3a, PDBe:7b3a, PDBj:7b3a
PDBsum7b3a
PubMed35487884
UniProtA0A2L1TND5

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