Structure of PDB 4qak Chain B Binding Site BS01

Receptor Information
>4qak Chain B (length=174) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPQRLFFAIDLPAEIREQIIHWRATHFPPEAGRPVAADNLHLTLAFLGEV
SAEKEKALSLLAGRIRQPGFTLTLDDAGQWLRSRVVWLGMRQPPRGLIQL
ANMLRSQAARSGCFQSNRPFHPHITLLRDASEAVTIPPPGFNWSYAVTEF
TLYASSFARGRTRYTPLKRWALTQ
Ligand information
Ligand ID2AM
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyQDFHPFSBQFLLSW-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO
FormulaC10 H14 N5 O7 P
NameADENOSINE-2'-MONOPHOSPHATE
ChEMBLCHEMBL57445
DrugBank
ZINCZINC000003861741
PDB chain4qak Chain B Residue 201 [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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PDB4qak Structure of phosphoesterase
Resolution2.025 Å
Binding residue
(original residue number in PDB)		F8 H43 T45 F48 H125 T127 R130
Binding residue
(residue number reindexed from 1)		F6 H41 T43 F46 H123 T125 R128
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.58: RNA 2',3'-cyclic 3'-phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004113 2',3'-cyclic-nucleotide 3'-phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
GO:0008664 RNA 2',3'-cyclic 3'-phosphodiesterase activity
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4qak, PDBe:4qak, PDBj:4qak
PDBsum4qak
PubMed
UniProtP37025|THPR_ECOLI RNA 2',3'-cyclic phosphodiesterase (Gene Name=thpR)

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