Structure of PDB 3ocv Chain A Binding Site BS01
Receptor Information
>3ocv Chain A (length=247) Species:
727
(Haemophilus influenzae) [
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EEHANMQLQQQAVLGLNWMQDSGEYKALAYQAYNAAKVAFDHAKVAKGKK
KAVVADLNETMLDNSPYAGWQVQNNKPFDGKDWTRWVDARQSRAVPGAVE
FNNYVNSHNGKVFYVTNRKDSTEKSGTIDDMKRLGFNGVEESAFYLKKDK
SAKAARFAEIEKQGYEIVLYVGDNLDDFGNTVYGKLNADRRAFVDQNQGK
FGKTFIMLPNANYGGWEGGLAEGYFKKDTQGQIKARLDAVQAWDGKL
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
3ocv Chain A Residue 263 [
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Receptor-Ligand Complex Structure
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PDB
3ocv
Recognition of nucleoside monophosphate substrates by Haemophilus influenzae class C acid phosphatase.
Resolution
1.551 Å
Binding residue
(original residue number in PDB)
D64 N66 F86 W91 T124 N125 R126 K161 Y221
Binding residue
(residue number reindexed from 1)
D56 N58 F78 W83 T116 N117 R118 K153 Y213
Annotation score
1
Enzymatic activity
Enzyme Commision number
3.1.3.2
: acid phosphatase.
Gene Ontology
Cellular Component
GO:0009279
cell outer membrane
View graph for
Cellular Component
External links
PDB
RCSB:3ocv
,
PDBe:3ocv
,
PDBj:3ocv
PDBsum
3ocv
PubMed
20934434
UniProt
P26093
|HEL_HAEIN Lipoprotein E (Gene Name=hel)
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