Structure of PDB 2cpo Chain A Binding Site BS01

Receptor Information

>2cpo Chain A (length=299) Species: 5474 (Leptoxyphium fumago)

QEPGSGIGYPYDNNTLPYVAPGPTDSRAPCPALNALANHGYIPHDGRAIS
RETLQNAFLNHMGIANSVIELALTNAFVVCEYVTGSDCGDSLVNLTLLAE
PHAFEHDHSFSRKDYKQGVANSNDFIDNRNFDAETFQTSLDVVAGKTHFD
YADMNEIRLQRESLSNELDFPGWFTESKPIQNVESGFIFALVSDFNLPDN
DENPLVRIDWWKYWFTNESFPYHLGWHPPSPAREIEFVTSASSAVLAASV
TSTPSSLPSGAIGPGAEAVPLSFASTMTPFLLATNAPYYAQDPTLGPND

Ligand information

• Ligand ID: MAN
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 2cpo Chain A Residue 739

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2cpo The crystal structure of chloroperoxidase: a heme peroxidase--cytochrome P450 functional hybrid.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): Y150 D200 E201 F236 S239
• Binding residue (residue number reindexed from 1): Y151 D201 E202 F237 S240
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): C29 H105 D106 E183
• Catalytic site (residue number reindexed from 1): C30 H106 D107 E184
• Enzyme Commision number: 1.11.1.10: chloride peroxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity

External links

• PDB: RCSB:2cpo, PDBe:2cpo, PDBj:2cpo
• PDBsum: 2cpo
• PubMed: 8747463
• UniProt: P04963|PRXC_LEPFU Chloroperoxidase (Gene Name=CPO)