Structure of PDB 3vbf Chain A Binding Site BS01
Receptor Information
>3vbf Chain A (length=297) Species:
39054
(Enterovirus A71) [
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GDRVADVIESSIGDSVSRALTHALPAPTGQNTQVSSHRLDTGKVPALQAA
EIGASSNASDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLKGT
TNPNGYANWDIDITGYAQMRRKVELFTYMRFDAEFTFVACTPTGEVVPQL
LQYMFVPPGAPKPDSRESLAWQTATNPSVFVKLSDPPAQVSVPFMSPASA
YQWFYDGYPTFGEHKQEKDLEYGAMPNNMMGTFSVRTVGTSKSKYPLVVR
IYMRMKHVRAWIPRPMRNQNYLFKANPNYAGNSIKPTGASRTAITTL
Ligand information
Ligand ID
AMP
InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula
C10 H14 N5 O7 P
Name
ADENOSINE MONOPHOSPHATE
ChEMBL
CHEMBL752
DrugBank
DB00131
ZINC
ZINC000003860156
PDB chain
3vbf Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
3vbf
A sensor-adaptor mechanism for enterovirus uncoating from structures of EV71.
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
T28 Q30
Binding residue
(residue number reindexed from 1)
T28 Q30
Annotation score
1
Enzymatic activity
Enzyme Commision number
2.7.7.48
: RNA-directed RNA polymerase.
3.4.22.28
: picornain 3C.
3.4.22.29
: picornain 2A.
3.6.1.15
: nucleoside-triphosphate phosphatase.
External links
PDB
RCSB:3vbf
,
PDBe:3vbf
,
PDBj:3vbf
PDBsum
3vbf
PubMed
22388738
UniProt
B2ZUN0
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