Structure of PDB 4r1l Chain B Binding Site BS02

Receptor Information
>4r1l Chain B (length=422) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYWEEEIEIMSREKLQELQLQRLKKTINIAANSPYYKEVFSKNGITGDSI
QSLDDIRKIPFTTKSDMRANYPFGLVAGDMKRDGVRIHSSTGNPTVIVHS
QHDLDSWANLVARCLYMVGIRKTDVFQNSSGYGMFTGGLGFQYGAERLGC
LTVPAAAGNSKRQIKFISDFKTTALHAIPSYAIRLAEVFQEEGIDPRETT
LKTLVIGAEPHTDEQRRKIERMLNVKAYNSFGMTEMNGPGVAFECQEQNG
MHFWEDCYLVEIIDPETGEPVPEGEIGELVLTTLDREMMPLIRYRTRDLT
RILPGKCPCGRTHLRIDRIKGRSDDMFIIKGVNIFPMQVEKILVQFPELG
SNYLITLETDEMIVEVELSDLSTDNYIELEKIRRDIIRQLKDEILVTPKV
KLVKKGSLPQSEGKAVRVKDLR
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4r1l Chain B Residue 502 [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 P216 S236 F237 G238 M239 T240 D304 R328 K424
Binding residue
(residue number reindexed from 1)		A208 P210 S230 F231 G232 M233 T234 D298 R322 K414
Annotation score4
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

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

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