Structure of PDB 5ve5 Chain A Binding Site BS02

Receptor Information
>5ve5 Chain A (length=350) Species: 398527 (Paraburkholderia phytofirmans PsJN) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLIFRQLFDQQSSTYTYLLADSTTREAVLIDPVFEQVRRDAALIEELG
LHLLYTIDTHVHADHVTGAWMLNRRIGSRIAISAASGAEGADRYLSHGDK
VEFGTRYLTVRATPGHTDGCITLVLDNETMAFTGDCLLIRGTGRTDFQRG
DAHTMFRAVHGQIFTLPTACLLYPAHDYRGLTVTSVGEERRFNPRLGGEL
CEEDFTGYMTNLHLPHPKQIDVAVPANLKCGLAEPDWAPLTCSFAGIWEI
NAQWLEENLRAVEIVDVREPEEFNGPLGRIPAARLISLGELAGRTAELTK
DRPIVTVSRAGGRSAQATVMLRQAGFERVANLPGGMLRWRAEGRVVENGS
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 chain5ve5 Chain A Residue 402 [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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PDB5ve5 Structural and biochemical analyses indicate that a bacterial persulfide dioxygenase-rhodanese fusion protein functions in sulfur assimilation.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		H114 D133 G141 R142 Y176 L212 P215 K216
Binding residue
(residue number reindexed from 1)		H116 D135 G143 R144 Y178 L214 P217 K218
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R25 H58 H60 D62 H63 H114 D133 H174
Catalytic site (residue number reindexed from 1) R27 H60 H62 D64 H65 H116 D135 H176
Enzyme Commision number '1.13.11.18
2.8.1.1'
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0050313 sulfur dioxygenase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0070813 hydrogen sulfide metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ve5, PDBe:5ve5, PDBj:5ve5
PDBsum5ve5
PubMed28684420
UniProtB2TEQ2

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