Structure of PDB 8a56 Chain B Binding Site BS03

Receptor Information
>8a56 Chain B (length=539) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIVIIGGVAGGMSAATRLRRLMEDAEIVVMEKGPFVSFANCGLPYYVSG
EIAEREQLLVQTPEALKARFNLDVRPHHEVVAIDPIEKVITVKHETEILT
EHYDKLILSPGAKPFVPPITGLAEAKNVFSLRNVPDLDQIMTALTPETKR
AVVIGAGFIGLEMAENLQKRGLEVTLVEKAPHVLPPLDEEMAAFVKAELS
KNNVQVITGQSAVAFEEEGQVIRLEDGQTLASDLTILSVGVQPENTLAVE
AGVATGLRGGIVVDEHYQTNQPDIYAVGDAIVVKQQITQEDALISLASPA
NRQGRQVADVIAGLERKNQGSIGTAIVRVFDLTAASTGLSERAAKAAGLT
TAVVHISGKDHAGYYPGATDLQLKLVFHPTTGEIYGAQGIGAKGVDKRID
ILATAIKGQLTIFDLPELEFTYAPPFGSAKDPVNMLGYAAMNLVEGLSEN
VQWYELSNELAKGAVLLDVRNPAFKNAVSIPLNELRERLEELDKSTEYIV
SCHSGLRSYIAERMLKQAGISAKNLDGAFALYRMVKPEE
Ligand information
Ligand IDPAP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyGBBWIZKLHXYJOA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
FormulaC10 H16 N5 O13 P3
Name3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB01842
ZINCZINC000013527438
PDB chain8a56 Chain B Residue 601 [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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PDB8a56 Metabolic and Structural Insights into Hydrogen Sulfide Mis-Regulation in Enterococcus faecalis.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		T17 R18 R21 F70 R305
Binding residue
(residue number reindexed from 1)		T17 R18 R21 F70 R305
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:8a56, PDBe:8a56, PDBj:8a56
PDBsum8a56
PubMed36009332
UniProtQ82ZQ9

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