Structure of PDB 4zba Chain A Binding Site BS01

Receptor Information

>4zba Chain A (length=222)

ASHDKQFSLFLHKASAHGWKVAFVLEELSLSYEIVLVDVAKNEQKSPEFM
KLNPNGRTPALIDHGNSDFVIWESNAMVQYVADKYDTERKISMAPGTDDF
YIQLQWQYFQGTGQGPYFGQLVWFTLYHEEKIPSAVTRYKEEALRVFSVL
ERVLSNQEWLVGGKMTIADISFVSWNDMIVHFLDNFDFEKEFPATAAWHY
KMLKRPTIKRPWDERRKLMSRQ

Ligand information

• Ligand ID: GDS
• InChI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
• InChIKey: YPZRWBKMTBYPTK-BJDJZHNGSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.341: N[CH](CCC(=O)N[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.341: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
  ACDLabs 10.04: O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N
• Formula: C20 H32 N6 O12 S2
• Name: OXIDIZED GLUTATHIONE DISULFIDE
• ChEMBL: CHEMBL1372
• DrugBank: DB03310
• ZINC: ZINC000003870129
• PDB chain: 4zba Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zba Evolutionary divergence of Ure2pA glutathione transferases in wood degrading fungi.
• Resolution: 1.501 Å
• Binding residue (original residue number in PDB): S16 H18 Q45 R58 T59 E74 S75 Y128
• Binding residue (residue number reindexed from 1): S15 H17 Q44 R57 T58 E73 S74 Y127
• Annotation score: 4
• Binding affinity: MOAD: Kd=3.09uM
  PDBbind-CN: -logKd/Ki=5.51,Kd=3.09uM

External links

• PDB: RCSB:4zba, PDBe:4zba, PDBj:4zba
• PDBsum: 4zba
• PubMed: 26348000
• UniProt: A0A0R4I985