Structure of PDB 1py0 Chain A Binding Site BS02

Receptor Information
>1py0 Chain A (length=122) Species: 511 (Alcaligenes faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASENIEVHMLNKGAEGAMVFEPAYIKANPGDTVTFIPVDKGHNVESIKDM
IPCGACKFKSKINENYVLTVTQPGAYLVKCTPHYAMGMIALIAVGDSPAN
LDQIVSAKKPKIVQERLEKVIA
Ligand information
Ligand IDYMA
InChIInChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyMRDWXQKAAKNXSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCS)CN(CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0C(CS)NC(=O)CN(CCN(CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS
FormulaC18 H33 N5 O8 S2
Name7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENTAAZA-1,19-DITHIANONADECANE
ChEMBL
DrugBankDB04229
ZINCZINC000022921413
PDB chain1py0 Chain A Residue 195 [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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PDB1py0 A caged lanthanide complex as a paramagnetic shift agent for protein NMR.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C51 G52 A53 C54
Binding residue
(residue number reindexed from 1)		C53 G54 A55 C56
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005507 copper ion binding
GO:0009055 electron transfer activity
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:1py0, PDBe:1py0, PDBj:1py0
PDBsum1py0
PubMed15224334
UniProtP04377|AZUP_ALCFA Pseudoazurin

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