Structure of PDB 6lna Chain A Binding Site BS02

Receptor Information
>6lna Chain A (length=463) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSFITRWRDELPATYTTLSPTPLNNARLIWHNAELANTLGIPSSLFKAG
VWGGETLLPGMSPLAQVYSGHQFGVWAGQLGDGRGILLGEQRLADGTTMD
WHLKGAGLTPYSRMGDGRAVLRSTIRESLASEAMHYLGIPTTRALSIVTS
DSPVYRETVEPGAMLMRVAPSHLRFGHFEHFYYRREPEKVRQLADFAIRH
YWSHLADDKYRLWFTDVVARTASLIAQWQTVGFAHGVMNTDNMSLLGLTL
DYGPFGFLDDYEPGFISNHSDHQGRYSFDNQPAVALWNLQRLAQTLSPFV
AVDALNEALDSYQQVLLTHYGQRMRQKLGFMTEQKEDNALLNELFSLMAR
ERSDYTRTFRMLSLTEQHSAASPLRDEFIDRAAFDDWFARYRGRLQQDEV
SDSERQQLMQSVNPALVLRNWLAQRAIEAAEKGDMTELHRLHEALRNPFS
DRDDDYVSRPPDW
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 chain6lna Chain A Residue 503 [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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PDB6lna The YdiU Domain Modulates Bacterial Stress Signaling through Mn 2+ -Dependent UMPylation.
Resolution1.701 Å
Binding residue
(original residue number in PDB)		L83 G84 G86 R87 K107 S115 G118 D119 G120 R170 R177 N247 D256
Binding residue
(residue number reindexed from 1)		L80 G81 G83 R84 K104 S112 G115 D116 G117 R167 R174 N242 D251
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
GO:0070733 AMPylase activity
Biological Process
GO:0018117 protein adenylylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6lna, PDBe:6lna, PDBj:6lna
PDBsum6lna
PubMed32966796
UniProtP77649|SELO_ECOLI Protein adenylyltransferase SelO (Gene Name=selO)

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