Structure of PDB 3n6r Chain D Binding Site BS01

Receptor Information
>3n6r Chain D (length=506) Species: 375451 (Roseobacter denitrificans OCh 114) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEQLEDRRAAARLGGGQKRIDAQHGRGKLTARERVDLLLDEGSFEEFDMF
VTHRCTDFNMQDQKPAGDGVVTGWGTINGRVVYVFSQDFTVLGGSVSETH
SKKICKIMDMAMQNGAPVIGINDSGGARIQEGVDSLAGYGEVFQRNIMAS
GVVPQISMIMGPCAGGAVYSPAMTDFIFMVKDSSYMFVTGPDVVKTVTNE
QVSAEELGGATTHTRKSSVADAAFENDVEALAEVRRLVDFLPLNNREKPP
VRPFFDDPDRIEPSLDTLVPDNPNTPYDMKELIHKLADEGDFYEIQEEFA
KNIITGFIRLEGRTVGVVANQPLVLAGCLDIDSSRKAARFVRFCDAFEIP
LLTLIDVPGFLPGTSQEYGGVIKHGAKLLYAYGEATVPMVTVITRKAYGG
AYVVMSSKHLRADFNYAWPTAEVAVMGAKGATEIIHRGDLGDPEKIAQHT
ADYEERFANPFVASERGFVDEVIQPRSTRKRVARAFASLRNKSVQMPWKK
HDNIPL
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 C Residue 801 [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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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)		G396 F397
Binding residue
(residue number reindexed from 1)		G359 F360
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A164 G202 G203 F397 G437 A438
Catalytic site (residue number reindexed from 1) A127 G165 G166 F360 G400 A401
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:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:3n6r, PDBe:3n6r, PDBj:3n6r
PDBsum3n6r
PubMed20725044
UniProtQ168G2|PCCB_ROSDO Propionyl-CoA carboxylase beta chain (Gene Name=pccB)

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