Structure of PDB 8i8n Chain A Binding Site BS02

Receptor Information

>8i8n Chain A (length=159)

MSTKAIYPGTFDPITNGHIDIITRAASMFDRVILAIAASPSKKPMFDLEE
RVALATTALQHLPNVEVMGFSDLMANFARAQQANILIRGLRAVADFEYEM
QLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHAGDVTHFLPANV
HQALMEKLK

Ligand information

• Ligand ID: COD
• InChI: InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
• InChIKey: KDTSHFARGAKYJN-IBOSZNHHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
  CACTVS 3.341: CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(C(=O)NCCC(=O)NCCS)O
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C21 H35 N7 O13 P2 S
• Name: DEPHOSPHO COENZYME A
• DrugBank: DB03170
• ZINC: ZINC000008551261
• PDB chain: 8i8n Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8i8n Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Dephosphocoenzyme-A and Phosphonoacetic acid at 2.22 A resolution.
• Resolution: Å
• Binding residue (original residue number in PDB): P8 S39 F70 S71 D72 L73 M74 R88 Y98 L102 N106
• Binding residue (residue number reindexed from 1): P8 S39 F70 S71 D72 L73 M74 R88 Y98 L102 N106
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 2.7.7.3: pantetheine-phosphate adenylyltransferase.

External links

• PDB: RCSB:8i8n, PDBe:8i8n, PDBj:8i8n
• PDBsum: 8i8n