Structure of PDB 4kdx Chain A Binding Site BS01

Receptor Information
>4kdx Chain A (length=207) Species: 396598 (Paraburkholderia graminis C4D1M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLQILGKPTSINVRKVLWTCAELGLAFEREDWGAGFRPTNVPEFLALNPN
AMVPVIRDGDFVLWESNSIIRYLAGRYGGEWLYPADARERARCDQWIDWQ
ASELNRSWSYAFLALVRQSPAHRDAQQIEASRANWAKHMAIVEGQLQRTG
AFIAGDAFSLADIPIALSINRWLETPIARDDLPAVDAYMTRLASRDAYRE
YCRNGTP
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain4kdx Chain A 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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PDB4kdx Crystal structure of a glutathione transferase family member from burkholderia graminis, target efi-507264, bound gsh, ordered domains, space group P21, form(1)
Resolution1.35 Å
Binding residue
(original residue number in PDB)
S10 N12 G33 A34 M52 V53 E65 S66
Binding residue
(residue number reindexed from 1)
S10 N12 G33 A34 M52 V53 E65 S66
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S10
Catalytic site (residue number reindexed from 1) S10
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:4kdx, PDBe:4kdx, PDBj:4kdx
PDBsum4kdx
PubMed
UniProtB1FZ96

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