Structure of PDB 6bnn Chain A Binding Site BS01

Receptor Information

>6bnn Chain A (length=282) Species: 4577 (Zea mays)

KAAEAVVDWHKHDSKRMLHAVYRVGDLDRTIKYYTECFGMKLLRKRDVPD
EKYTNAFLGFGPENTNFAVELTYNYGVDKYDIGTGFGHFAIANDDVYKLA
ENIKSKGGKITREPGPVKGGSTVIAFAQDPDGYMFELIQRADTPEPLCQV
MLRVGDLERSIKFYEKALGMKLLRKKDVPDYKYTIAMLGYADEDKTTVLE
LTYNYGVTEYSKGNAYAQVAIGTNDVYKSAEAVDLATKELGGKILRQPGP
LPGINTKIASFVDPDGWKVELVDNTDFLKELH

Ligand information

• Ligand ID: GSH
• InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
• InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
• SMILES:
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
  OpenEye OEToolkits 1.7.6: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
• Formula: C10 H17 N3 O6 S
• Name: GLUTATHIONE
• ChEMBL: CHEMBL1543
• DrugBank: DB00143
• ZINC: ZINC000003830891
• PDB chain: 6bnn Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bnn Deciphering the number and location of active sites in the monomeric glyoxalase I of Zea mays.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): R120 V125 K126 R161 Y191 N212
• Binding residue (residue number reindexed from 1): R112 V117 K118 R153 Y183 N204
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H27 E78 H96 E144
• Catalytic site (residue number reindexed from 1): H19 E70 H88 E136
• Enzyme Commision number: 4.4.1.5: lactoylglutathione lyase.

Gene Ontology

Molecular Function

• GO:0004462 lactoylglutathione lyase activity
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:6bnn, PDBe:6bnn, PDBj:6bnn
• PDBsum: 6bnn
• PubMed: 30993890
• UniProt: B6TPH0