Structure of PDB 4mzw Chain A Binding Site BS01

Receptor Information

>4mzw Chain A (length=270) Species: 388919 (Streptococcus sanguinis SK36)

SGVDLGTENTYQLPKVWSAADSDQGKFSGINQPTAGVRFEQKLPVGKEPF
QLYSLGTPNGVKVTIMLEELLAAGVTEATYDLYKISIMDGDQFGSDFVKI
NPNSKIPALLDQSGHKPIPVFESANILLYLAEKFGKLIPSDLAGRTEVLN
WLFWQTGAAPFLGGGFGHFFNYAPEKLEYPINRFTMEAKRQLDLLDKELA
KKAYIAGEDYSIADIAIWSWYGQLVQDKLYPGAAEFLDAASYKHLSAWAE
KIAARPAVQRGLAAEYQEIK

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: 4mzw Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mzw Crystal Structure of Glutathione S-Transferase Yghu (Target Efi-507286)
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): F19 N23 T49 N51 Q84 K97 I98 E114 S115 P152 G155 W212
• Binding residue (residue number reindexed from 1): F27 N31 T57 N59 Q92 K105 I106 E122 S123 P160 G163 W220
• Annotation score: 4

External links

• PDB: RCSB:4mzw, PDBe:4mzw, PDBj:4mzw
• PDBsum: 4mzw
• UniProt: A3CNR0