Structure of PDB 4r1l Chain A

Receptor sequence

>4r1lA (length=433) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)

GMSTQYWEEEIEIMSREKLQELQLQRLKKTINIAANSPYYKEVFSKNGIT
GDSIQSLDDIRKIPFTTKSDMRANYPFGLVAGDMKRDGVRIHSSSGTTGN
PTVIVHSQHDLDSWANLVARCLYMVGIRKTDVFQNSSGYGMFTGGLGFQY
GAERLGCLTVPAAAGNSKRQIKFISDFKTTALHAIPSYAIRLAEVFQEEG
IDPRETTLKTLVIGAEPHTDEQRRKIERMLNVKAYNSFGMTEMNGPGVAF
ECQEQNGMHFWEDCYLVEIIDPETGEPVPEGEIGELVLTTLDREMMPLIR
YRTRDLTRILPGKCPCGRTHLRIDRIKGRSDDMFIIKGVNIFPMQVEKIL
VQFPELGSNYLITLETVNNQDEMIVEVELSDLSTDNYIELEKIRRDIIRQ
LKDEILVTPKVKLVKKGSLPQSEAVRVKDLRDN

3D structure

• PDB: 4r1l Crystal structure of a Hypothetical Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.42 A resolution
• Chain: A
• Resolution: 2.42 Å

Enzymatic activity

• Enzyme Commision number: 6.2.1.30: phenylacetate--CoA ligase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	ZN	A	C251 H258 C313 C315	C252 H259 C314 C316
BS02	ADP	A	A214 E215 P216 S236 F237 G238 M239 T240 D304 R328 N339	A215 E216 P217 S237 F238 G239 M240 T241 D305 R329 N340
BS03	AMP	A	A214 E215 P216 S236 F237 G238 M239 T240 D304 R328 N339	A215 E216 P217 S237 F238 G239 M240 T241 D305 R329 N340
BS04	COA	A	S135 A163 G164 N165 S166 I184 Y187 K336 T407	S136 A164 G165 N166 S167 I185 Y188 K337 T408

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016874 ligase activity
• GO:0046872 metal ion binding
• GO:0047475 phenylacetate-CoA ligase activity

Biological Process

• GO:0010124 phenylacetate catabolic process

External links

• PDB: RCSB:4r1l, PDBe:4r1l, PDBj:4r1l
• PDBsum: 4r1l
• UniProt: Q8AAN6