Structure of PDB 4zbb Chain B Binding Site BS02

Receptor Information
>4zbb Chain B (length=222) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASHDKQFSLFLHKASAHGWKVAFVLEELSLSYEIVLVDVAKNEQKSPEFM
KLNPNGRTPALIDHGNSDFVIWESNAMVQYVADKYDTERKISMAPGTDDF
YIQLQWQYFQGTGQGPYFGQLVWFTLYHEEKIPSAVTRYKEEALRVFSVL
ERVLSNQEWLVGGKMTIADISFVSWNDMIVHFLDNFDFEKEFPATAAWHY
KMLKRPTIKRPWDERRKLMSRQ
Ligand information
Ligand IDGDN
InChIInChI=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
InChIKeyFXEUKVKGTKDDIQ-UWVGGRQHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(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 3.341N[CH](CCC(=O)N[CH](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC16 H19 N5 O10 S
NameGLUTATHIONE S-(2,4 DINITROBENZENE)
ChEMBLCHEMBL1232997
DrugBankDB02458
ZINCZINC000003870210
PDB chain4zbb Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4zbb Evolutionary divergence of Ure2pA glutathione transferases in wood degrading fungi.
Resolution1.8 Å
Binding residue
(original residue number in PDB)
H13 K14 A15 S16 A41 W124 Y128 F183 M220
Binding residue
(residue number reindexed from 1)
H12 K13 A14 S15 A40 W123 Y127 F182 M219
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links