Structure of PDB 7mis Chain A Binding Site BS01

Receptor Information
>7mis Chain A (length=749) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVKQYYFARRGETSTHDTSLPPPVKVLSGRSIPLKEIPFEATRNELVQIY
LTSIDKLIKSNKLNSIPSQQIASHYLFLRSLANSETDGIKKNQILSLAKP
LGTYLASKEPHVWKMINELIEKSEYPIIHYLKNNRAHSNFMLALIHEYHK
EPLTKNQSAFVQKFRDSSVFLFPNPIYTAWLAHSYDEDSSFNPMFRERLS
TNFYHSTLTDNLLLRTEPKEVTLSSEHHYKKEKGPIDSSFRYQMSSDRLL
RIQGRTLLFSTPQNDVVAVKVQKKGEPKSTLEEEFEMADYLLKHQRRLDV
HSKLPQPLGQYSVKKSEILEISRGSLDFERFKTLIDDSKDLEVYVYKAPQ
SYFTYLHDKNQDLEDLTASVKTNVHDLFVLLREGIVFPQLADIFHTHFGE
DEREDKGRYQALVQLLNVLQFQLGRIDKWQKAVEYVNLRSSGLADLGDSL
PITSLFTSSDFTKHYFSELLTGGYHPTFFDKSSGTANSLFTGKRRLFGNY
LYLNTIAEYLLVIQLTLGSYGDKVTRDMMDKPKKEAVWRELANVMFTSCA
EAIHIMTGIPQSRALTLLKQRANIEKHFRQTQFWMTPDYSKLDEDTLQME
QYSIYSGEPEYEFTDKLVSGVGLSVDGVHQDLGGYNRESPLRELEKLLYA
TVTLIEGTMQLDKEFFKQLEQVEKILSGEIKTDANSCFEAVAQLLDLARP
GCHFQKRLVLSYYEEAKLKYPSAPTDAYDSRFQVVARTNAAITIQRFWR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7mis Chain A Residue 1001 [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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PDB7mis Structural and mechanistic basis for protein glutamylation by the kinase fold.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q350 G351 R352 K367 K370 R427 Y452 Y532 R536 D542
Binding residue
(residue number reindexed from 1)		Q253 G254 R255 K270 K273 R330 Y355 Y435 R439 D445
Annotation score5
Enzymatic activity
Enzyme Commision number 6.-.-.-
External links
PDB RCSB:7mis, PDBe:7mis, PDBj:7mis
PDBsum7mis
PubMed34407442
UniProtQ5ZTK6|SIDJ_LEGPH Calmodulin-dependent glutamylase SidJ (Gene Name=sidJ)

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