Structure of PDB 5thy Chain B Binding Site BS02

Receptor Information

>5thy Chain B (length=376) Species: 489825 (Moorena producens 3L)

LLDPVEVSQQLAPSLTELVTLLDNARTSEIGTQLEELSVDYIVQGLLQMG
WSYQPTESFDLDAAAQCLGVVPTQVRLFERLLQILAEVGILQSNQQQWQV
QKTAQKVNPSKQSQSLLSQYPDEAATLTLLERCASQLSGVLRGEIDPVQL
VFPQGDLTTATQLYKDSAVAKVMNTIVEKVIMKAMEKLPPSRGIRLLEIG
AGTGGTTSYILPHLNPNQTEYIFTDIGALFTSKAQEKFQDYRFLGYQTLD
IEVDPSSQGFESHRYDVIIAANVLHATTSLKQTLSHVRQLLAPGGILVLY
EATTRSRWVDLIFGLLEGWWKFTDYELRPDYPLLNREQWKKVLSETGFTQ
VVTLPEVEGMAEALSQQTVIVAQAAS

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: 5thy Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5thy Domain Organization and Active Site Architecture of a Polyketide Synthase C-methyltransferase.
• Resolution: 2.087 Å
• Binding residue (original residue number in PDB): E41 D45 K107 T108 Q110 V112
• Binding residue (residue number reindexed from 1): E36 D40 K102 T103 Q105 V107
• Annotation score: 4

External links

• PDB: RCSB:5thy, PDBe:5thy, PDBj:5thy
• PDBsum: 5thy
• PubMed: 27723289
• UniProt: F4Y426