Structure of PDB 3x2s Chain B Binding Site BS01

Receptor Information
>3x2s Chain B (length=214) Species: 1110693 (Escherichia coli str. K-12 substr. MDS42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRIILLGAPGAGKGTQAQFIMEKYGIPQISTGDMLRAAVKSGSELGKQAK
DIMDCGKLVTDELVIALVKERIAQEDSRNGFLLDGFPRTIPQADAMKEAG
INVDYVLEFDVPDELIVDRIVGRRVHAPSGRVYHVKFNPPKVEGKDDVTG
EELTTRKDDQEETVRKRLCEYHQMTAPLIGYYSKEAEAGNTKYAKVDGTK
PVAEVRADLEKILG
Ligand information
Ligand IDJPY
InChIInChI=1S/C19H15NO/c1-12(21)20-11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)19(15)18(13)14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyIGDIETIXWIPXQF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCc1ccc2ccc3cccc4ccc1c2c34
ACDLabs 12.01O=C(NCc4ccc2ccc1cccc3c1c2c4cc3)C
OpenEye OEToolkits 1.7.6CC(=O)NCc1ccc2ccc3cccc4c3c2c1cc4
FormulaC19 H15 N O
NameN-(pyren-1-ylmethyl)acetamide
ChEMBL
DrugBank
ZINCZINC000214633224
PDB chain3x2s Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3x2s Excimer Emission Properties on Pyrene-Labeled Protein Surface: Correlation between Emission Spectra, Ring Stacking Modes, and Flexibilities of Pyrene Probes.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		C55 K57 K166
Binding residue
(residue number reindexed from 1)		C55 K57 K166
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K13 R88 R123 R156 R167
Catalytic site (residue number reindexed from 1) K13 R88 R123 R156 R167
Enzyme Commision number 2.7.4.3: adenylate kinase.
Gene Ontology
Molecular Function
GO:0004017 adenylate kinase activity
GO:0004550 nucleoside diphosphate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016776 phosphotransferase activity, phosphate group as acceptor
GO:0019205 nucleobase-containing compound kinase activity
GO:0050145 nucleoside monophosphate kinase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0009123 nucleoside monophosphate metabolic process
GO:0009132 nucleoside diphosphate metabolic process
GO:0009165 nucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0044209 AMP salvage
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3x2s, PDBe:3x2s, PDBj:3x2s
PDBsum3x2s
PubMed25646669
UniProtA0A0J9X1X4

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