Structure of PDB 7bor Chain A Binding Site BS01

Receptor Information

>7bor Chain A (length=247) Species: 208964 (Pseudomonas aeruginosa PAO1)

SELIRVERETGLLTLRLDRQDKKNALTRAMYSRMAEALLEAQADTAVRVV
LITGGDACFTSGNDILDFLEQPPSLRDSPVGRFMSALLEFPKPVIAAVNG
PAVGIGTTLLLHCDLVFVGRNARLKMPFVNLGLTPEFGSSLILPRMLGHA
KAAELLMLGQDFSGEQAAAWGLANAALEDGATVLEHARDAARRFLHLAPS
AVVESKRLMKAPFIEELRRVIAEEGDIFSTRLRSPEAIEALSAFMHR

Ligand information

• Ligand ID: COA
• InChI: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
• InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  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[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
  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)OP(=O)(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[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
  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)C3OP(=O)(O)O
• Formula: C21 H36 N7 O16 P3 S
• Name: COENZYME A
• ChEMBL: CHEMBL1213327
• DrugBank: DB01992
• ZINC: ZINC000008551087
• PDB chain: 7bor Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7bor Structural and molecular dynamic studies of Pseudomonas aeruginosa OdaA reveal the regulation role of a C-terminal hinge element.
• Resolution: 1.901 Å
• Binding residue (original residue number in PDB): D22 K23 A26 S62 I66 V104 F129 L132 F245 R248
• Binding residue (residue number reindexed from 1): D21 K22 A25 S61 I65 V103 F128 L131 F244 R247
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N64 F69 D78 G82 I106 T109 F129 L134 P136 E137 A223 L233
• Catalytic site (residue number reindexed from 1): N63 F68 D77 G81 I105 T108 F128 L133 P135 E136 A222 L232

Gene Ontology

Molecular Function

• GO:0004165 delta(3)-delta(2)-enoyl-CoA isomerase activity

Cellular Component

• GO:0005777 peroxisome

External links

• PDB: RCSB:7bor, PDBe:7bor, PDBj:7bor
• PDBsum: 7bor
• PubMed: 33010351
• UniProt: Q9HW71