Structure of PDB 3n6r Chain A Binding Site BS01

Receptor Information
>3n6r Chain A (length=591) Species: 89184 (Ruegeria pomeroyi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNKILIANRGEIACRVIKTARKMGISTVAIYSDADKQALHVQMADEAVHI
GPPPANQSYIVIDKVMAAIRATGAQAVHPGYGFLSENSKFAEALEAEGVI
FVGPPKGAIEAMGDKITSKKIAQEANVSTVPGVTQPRHIEIQVLCDSHGN
GIYLGERECSIQRRNQKVVEEAPSPFLDEATRRAMGEQAVALAKAVGYAS
AGTVEFIVDGQKNFYFLEMNTRLQVEHPVTELITGVDLVEQMIRVAAGEP
LSITQGDVKLTGWAIENRLYAEDPYRGFLPSIGRLTRYRPPAEAAVRNDT
GVYEGGEISMYYDPMIAKLCTWAPTRAAAIEAMRIALDSFEVEGIGHNLP
FLSAVMDHPKFISGDMTTAFIAEEYPEGFEGVNLPETDLRRVAAAAAAMH
RVAEIRRTRVSGRMDNHERRVGTEWVVTLQGADFPVTIAADHDGSTVSFD
DGSSMRVTSDWTPGDQLANLMVDGAPLVLKVGKISGGFRIRTRGADLKVH
VRTPRQAELARLMPEKLPPDTSKMLLCPMPGLIVKVDVEVGQEVQEGQAL
CTIEAMKMENILRAEKKGVVAKINASAGNSLAVDDVIMEFE
Ligand information
Ligand IDBTI
InChIInChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
InChIKeyARDNWGMSCXSPBF-CIUDSAMLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.341O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
OpenEye OEToolkits 1.5.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC=O
OpenEye OEToolkits 1.5.0C1C2C(C(S1)CCCCC=O)NC(=O)N2
FormulaC10 H16 N2 O2 S
Name5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
ChEMBL
DrugBankDB07497
ZINCZINC000036470912
PDB chain3n6r Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n6r Crystal structure of the alpha(6)beta(6) holoenzyme of propionyl-coenzyme A carboxylase.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		M693 K694
Binding residue
(residue number reindexed from 1)		M556 K557
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K177 H269 R295 T334 E336 E349 N351 R353 E357 R399 G599
Catalytic site (residue number reindexed from 1) K115 H138 R164 T203 E205 E218 N220 R222 E226 R268 G464
Enzyme Commision number 6.4.1.3: propionyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0004658 propionyl-CoA carboxylase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0016042 lipid catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3n6r, PDBe:3n6r, PDBj:3n6r
PDBsum3n6r
PubMed20725044
UniProtQ5LUF3|PCCA_RUEPO Propionyl-CoA carboxylase alpha chain (Gene Name=pccA)

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