Structure of PDB 6s5t Chain A Binding Site BS01

Receptor Information
>6s5t Chain A (length=752) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKQYYFARRGETSTHDTSLPPPVKVLSGRSIPLKEIPFEATRNELVQIYL
TSIDKLIKSNKLNSIPSQQIASHYLFLRSLANSETDGIKKNQILSLAKPL
GTYLASKEPHVWKMINELIEKSEYPIIHYLKNNRAHSNFMLALIHEYHKE
PLTKNQSAFVQKFRDSSVFLFPNPIYTAWLAHSYDEDSSFNPMFRERLST
NFYHSTLTDNLLLRTEPKEVTLSSEHHYKKEKGPIDSSFRYQMSSDRLLR
IQGRTLLFSTPQNDVVAVKVQKKGEPKSTLEEEFEMADYLLKHQRRLDVH
SKLPQPLGQYSVKKSEILEISRGSLDFERFKTLIDDSKDLEVYVYKAPQS
YFTYLHDKNQDLEDLTASVKTNVHDLFVLLREGIVFPQLADIFHTHFGED
EREDKGRYQALVQLLNVLQFQLGRIDKWQKAVEYVNLRSSGLADLGDSLP
ITSLFTSSDFTKHYFSELLTGGYHPTFFDKSSGTANSLFTGKRRLFGNYL
YLNTIAEYLLVIQLTLGSYGDKVTRDMMDKPKKEAVWRELANVMFTSCAE
AIHIMTGIPQSRALTLLKQRANIEKHFRQTQFWMTPDYSKLDEDTLQMEQ
YSIYSGEPEYEFTDKLVSGVGLSVDGVHQDLGGYNRESPLRELEKLLYAT
VTLIEGTMQLDKEFFKQLEQVEKILSGEIKTDANSCFEAVAQLLDLARPG
CHFQKRLVLSYYEEAKLKYPSAPTDAYDSRFQVVARTNAAITIQRFWREA
RK
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6s5t Chain A Residue 901 [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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PDB6s5t Inhibition of bacterial ubiquitin ligases by SidJ-calmodulin catalysed glutamylation.
Resolution4.15 Å
Binding residue
(original residue number in PDB)		H492 R500 D502 V510 Q519 G521
Binding residue
(residue number reindexed from 1)		H394 R402 D404 V412 Q421 G423
Annotation score3
Enzymatic activity
Enzyme Commision number 6.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008234 cysteine-type peptidase activity
GO:0016740 transferase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6s5t, PDBe:6s5t, PDBj:6s5t
PDBsum6s5t
PubMed31330532
UniProtQ5ZTK6|SIDJ_LEGPH Calmodulin-dependent glutamylase SidJ (Gene Name=sidJ)

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