Structure of PDB 4zbb Chain B Binding Site BS01

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 300 [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 S16 H18 V40 Q45 R58 T59 E74 S75 G120 V123 W176
Binding residue
(residue number reindexed from 1)
H12 S15 H17 V39 Q44 R57 T58 E73 S74 G119 V122 W175
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links