Structure of PDB 4r1l Chain A Binding Site BS03

Receptor Information
>4r1l Chain A (length=433) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMSTQYWEEEIEIMSREKLQELQLQRLKKTINIAANSPYYKEVFSKNGIT
GDSIQSLDDIRKIPFTTKSDMRANYPFGLVAGDMKRDGVRIHSSSGTTGN
PTVIVHSQHDLDSWANLVARCLYMVGIRKTDVFQNSSGYGMFTGGLGFQY
GAERLGCLTVPAAAGNSKRQIKFISDFKTTALHAIPSYAIRLAEVFQEEG
IDPRETTLKTLVIGAEPHTDEQRRKIERMLNVKAYNSFGMTEMNGPGVAF
ECQEQNGMHFWEDCYLVEIIDPETGEPVPEGEIGELVLTTLDREMMPLIR
YRTRDLTRILPGKCPCGRTHLRIDRIKGRSDDMFIIKGVNIFPMQVEKIL
VQFPELGSNYLITLETVNNQDEMIVEVELSDLSTDNYIELEKIRRDIIRQ
LKDEILVTPKVKLVKKGSLPQSEAVRVKDLRDN
Ligand information
Ligand IDAMP
InChIInChI=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
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4r1l Chain A Residue 503 [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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PDB4r1l Crystal structure of a Hypothetical Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.42 A resolution
Resolution2.42 Å
Binding residue
(original residue number in PDB)		A214 E215 P216 S236 F237 G238 M239 T240 D304 R328 N339
Binding residue
(residue number reindexed from 1)		A215 E216 P217 S237 F238 G239 M240 T241 D305 R329 N340
Annotation score5
Enzymatic activity
Enzyme Commision number 6.2.1.30: phenylacetate--CoA ligase.
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4r1l, PDBe:4r1l, PDBj:4r1l
PDBsum4r1l
PubMed
UniProtQ8AAN6

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