Structure of PDB 8pn7 Chain E Binding Site BS03

Receptor Information
>8pn7 Chain E (length=506) Species: 272630 (Methylorubrum extorquens AM1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEKLEERRAQARLGGREKRLEAQHKRGKLTARERIELLLDHGSFEEFDMF
VQHRSTDFGMEKQKIPGDGVVTGWGTVNGRTVFLFSKDFTVFGGSSSEAH
AAKIVKVQDMALKMRAPIIGIFDAGGARIQEGVAALGGHGEVFRRNVAAS
GVIPQISVIMGPCAGGDVYSPAMTDFIFMVRDTSYMFVTGPDVVKTVTNE
VVTAEELGGAKVHTSKSSIADGSFENDVEAILQIRRLLDFLPANNIEGVP
EIESFDDVNRLDKSLDTLIPDNPNKPYDMGELIRRVVDEGDFFEIQAAYA
RNIITGFGRVEGRTVGFVANQPLVLAGVLDSDASRKAARFVRFCNAFSIP
IVTFVDVPGFLPGTAQEYGGLIKHGAKLLFAYSQATVPLVTIITRKAFGG
AYIVMASKHVGADLNYAWPTAQIAVMGAKGAVEIIFRAEIGDADKVAERT
KEYEDRFLSPFVAAERGYIDEVIMPHSTRKRIARALGMLRTKEMEQPRKK
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 chain8pn7 Chain I Residue 700 [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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PDB8pn7 Machine Learning-Supported Enzyme Engineering toward Improved CO2-Fixation of Glycolyl-CoA Carboxylase
Resolution2.03 Å
Binding residue
(original residue number in PDB)		G363 F364
Binding residue
(residue number reindexed from 1)		G359 F360
Annotation score1
Enzymatic activity
Enzyme Commision number 6.4.1.3: propionyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0004658 propionyl-CoA carboxylase activity
GO:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:8pn7, PDBe:8pn7, PDBj:8pn7
PDBsum8pn7
PubMed37983631
UniProtC5AP75

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