Structure of PDB 4ysl Chain B Binding Site BS02

Receptor Information
>4ysl Chain B (length=294) Species: 351746 (Pseudomonas putida F1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIIGNNLHVDAFYDEATSTISYLVMDRETRQCALIDSVLDYDPKSGRTCS
ASADRLVERVNELNASVRWVLETHVHADHLSAAAYLKEKLGGHTAIGAHI
TQVQKVFGALFNAEPGFARDGSQFDVLLEDEEGFRIGNLQARALHTPGHT
PACMSFMIEDAGEIAVFVGDTLFMPDYGTARCDFPGADARTLYRSIRRLL
AFPDQTRLFMCHDYLPGGRDMQYVTTVAEQRASNIHIHQGIDEDSFVAMR
EARDKTLEMPVLILPSVQVNMRSGQLPPPEANGVSYLKIPLNKL
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 chain4ysl Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ysl Characterizations of Two Bacterial Persulfide Dioxygenases of the Metallo-beta-lactamase Superfamily.
Resolution1.4618 Å
Binding residue
(original residue number in PDB)		H149 D170 F173 A180 R181 Y214 P260 V261
Binding residue
(residue number reindexed from 1)		H149 D170 F173 A180 R181 Y214 P260 V261
Annotation score4
Binding affinityMOAD: Kd=1.6uM
PDBbind-CN: -logKd/Ki=5.80,Kd=1.6uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
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:4ysl, PDBe:4ysl, PDBj:4ysl
PDBsum4ysl
PubMed26082492
UniProtA5VWI3

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