Structure of PDB 4zbb Chain C Binding Site BS01

Receptor Information

>4zbb Chain C (length=221)

SHDKQFSLFLHKASAHGWKVAFVLEELSLSYEIVLVDVAKNEQKSPEFMK
LNPNGRTPALIDHGNSDFVIWESNAMVQYVADKYDTERKISMAPGTDDFY
IQLQWQYFQGTGQGPYFGQLVWFTLYHEEKIPSAVTRYKEEALRVFSVLE
RVLSNQEWLVGGKMTIADISFVSWNDMIVHFLDNFDFEKEFPATAAWHYK
MLKRPTIKRPWDERRKLMSRQ

Ligand information

• Ligand ID: GDN
• InChI: InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
• InChIKey: FXEUKVKGTKDDIQ-UWVGGRQHSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
  CACTVS 3.341: N[CH](CCC(=O)N[CH](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.341: N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
• Formula: C16 H19 N5 O10 S
• Name: GLUTATHIONE S-(2,4 DINITROBENZENE)
• ChEMBL: CHEMBL1232997
• DrugBank: DB02458
• ZINC: ZINC000003870210
• PDB chain: 4zbb Chain C Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zbb Evolutionary divergence of Ure2pA glutathione transferases in wood degrading fungi.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H13 S16 H18 V40 Q45 R58 T59 E74 S75 G120 V123 W176
• Binding residue (residue number reindexed from 1): H11 S14 H16 V38 Q43 R56 T57 E72 S73 G118 V121 W174
• Annotation score: 1

External links

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