Structure of PDB 4zbb Chain B Binding Site BS01
Receptor Information
>4zbb Chain B (length=222) [
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ASHDKQFSLFLHKASAHGWKVAFVLEELSLSYEIVLVDVAKNEQKSPEFM
KLNPNGRTPALIDHGNSDFVIWESNAMVQYVADKYDTERKISMAPGTDDF
YIQLQWQYFQGTGQGPYFGQLVWFTLYHEEKIPSAVTRYKEEALRVFSVL
ERVLSNQEWLVGGKMTIADISFVSWNDMIVHFLDNFDFEKEFPATAAWHY
KMLKRPTIKRPWDERRKLMSRQ
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
Software
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 B Residue 300 [
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Receptor-Ligand Complex Structure
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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)
H12 S15 H17 V39 Q44 R57 T58 E73 S74 G119 V122 W175
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:4zbb
,
PDBe:4zbb
,
PDBj:4zbb
PDBsum
4zbb
PubMed
26348000
UniProt
A0A0R4I985
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