Structure of PDB 3pp9 Chain C Binding Site BS01

Receptor Information

>3pp9 Chain C (length=173) Species: 198094 (Bacillus anthracis str. Ames)

MSLLIRELETNDLDNFPEIDDSFIVNARLMLSLRIEYTVEDVPSYEKSYL
NEELVYNEYINKPNQIIYIALLHNQIIGFIVLKKNWNNYAYIEDITVDKK
YRTLGVGKRLIAQAKQWAKEGNMPGIMLETQNNNVAACKFYEKCGFVIGG
FDFLVYKGLNSDEVAIYWYLHFD

Ligand information

• Ligand ID: ACO
• InChI: InChI=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
• InChIKey: ZSLZBFCDCINBPY-ZSJPKINUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=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 3.341: CC(=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 10.04: O=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 3.341: CC(=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 1.5.0: CC(=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
• Formula: C23 H38 N7 O17 P3 S
• Name: ACETYL COENZYME *A
• ChEMBL: CHEMBL1230809
• ZINC: ZINC000008551095
• PDB chain: 3pp9 Chain C Residue 185

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3pp9 1.6 Angstrom resolution crystal structure of putative streptothricin acetyltransferase from Bacillus anthracis str. Ames in complex with acetyl coenzyme A
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D21 Y54 D102 I103 T104 V105 R110 T111 G113 G115 K116 E137 A144 K147 F148 Y149 K151
• Binding residue (residue number reindexed from 1): D21 Y49 D94 I95 T96 V97 R102 T103 G105 G107 K108 E129 A136 K139 F140 Y141 K143
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0008999 peptide-alanine-alpha-N-acetyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

External links

• PDB: RCSB:3pp9, PDBe:3pp9, PDBj:3pp9
• PDBsum: 3pp9
• UniProt: A0A6L7H2K5