Structure of PDB 2yaq Chain A Binding Site BS01

Receptor Information

>2yaq Chain A (length=439) Species: 262724 (Thermus thermophilus HB27)

GPSFPEPKVVRSQGGLLSLKLSATPTPLAIAGQRATLLTYGGSFPGPTLR
VRPRDTVRLTLENRLPEPTNLHWHGLPISPKVDDPFLEIPPGESWTYEFT
VPKELAGTFWYHPHLHGRVAPQLFAGLLGALVVESSLDAIPELREAEEHL
LVLKDLALQGGRPAPHTPMDWMNGKEGDLVLVNGALRPTLVAQKATLRLR
LLNASNARYYRLALQDHPLYLIAADGGFLEEPLEVSELLLAPGERAEVLV
RLRKEGRFLLQALPYDRGAMGMMDMGGMAHAMPQGPSRPETLLYLIAPKN
PKPLPLPKALSPFPTLPAPVVTRRLVLTEDMMAARFFINGQVFDHRRVDL
KGQAQTVEVWEVENQGDMDHPFHLHVHPFQVLSVGGRPFPYRAWKDVVNL
KAGEVARLLVPLREKGRTVFHCHIVEHEDRGMMGVLEVG

Ligand information

• Ligand ID: CU
• InChI: InChI=1S/Cu/q+2
• InChIKey: JPVYNHNXODAKFH-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Cu+2]
  CACTVS 3.341: [Cu++]
• Formula: Cu
• Name: COPPER (II) ION
• DrugBank: DB14552
• PDB chain: 2yaq Chain A Residue 1463

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2yaq X-Ray-Induced Catalytic Active-Site Reduction of a Multicopper Oxidase: Structural Insights Into the Proton-Relay Mechanism and O2-Reduction States.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H393 C445 H450
• Binding residue (residue number reindexed from 1): H370 C422 H427
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H95 H97 H135 H137 H393 H396 H398 H444 C445 H446 I447 H450 M455
• Catalytic site (residue number reindexed from 1): H72 H74 H112 H114 H370 H373 H375 H421 C422 H423 I424 H427 M432
• Enzyme Commision number: 1.10.3.2: laccase.

Gene Ontology

Molecular Function

• GO:0005507 copper ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0052716 hydroquinone:oxygen oxidoreductase activity

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:2yaq, PDBe:2yaq, PDBj:2yaq
• PDBsum: 2yaq
• PubMed: 26627648
• UniProt: Q72HW2