Structure of PDB 7ybu Chain P Binding Site BS01

Receptor Information
>7ybu Chain P (length=507) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVNERIENKRRTALLGGGQRRIDAQHKRGKLTARERISLLLDPGSFVES
DMFVEHRCADFGMAADKNKFPGDSVVTGRGRINGRLVYVFSQDFTVFGGS
LSGAHAQKICKIMDQAITVGAPVIGLNDSGGARIQEGVESLAGYADIFLR
NVTASGVIPQISLIMGPCAGGAVYSPALTDFTFMVKDTSYLFITGPDVVK
SVTNEDVTQEELGGAKTHTTMSGVAHRAFENDVDALCNLRDFFNYLPLSS
QDPAPVRECHDPSDRLVPELDTIVPLESTKAYNMVDIIHSVVDEREFFEI
MPNYAKNIIVGFARMNGRTVGIVGNQPKVASGCLDINSSVKGARFVRFCD
AFNIPLITFVDVPGFLPGTAQEYGGIIRHGAKLLYAFAEATVPKVTVITR
KAYGGAYDVMSSKHLCGDTNYAWPTAEIAVMGAKGAVEIIFKGHENVEAA
QAEYIEKFANPFPAAVRGFVDDIIQPSSTRARICCDLDVLASKKVQRPWR
KHANIPL
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 chain7ybu 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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PDB7ybu Human propionyl-coenzyme A carboxylase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C365 F397
Binding residue
(residue number reindexed from 1)		C333 F365
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:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0009081 branched-chain amino acid metabolic process
GO:0019626 short-chain fatty acid catabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ybu, PDBe:7ybu, PDBj:7ybu
PDBsum7ybu
PubMed
UniProtP05166|PCCB_HUMAN Propionyl-CoA carboxylase beta chain, mitochondrial (Gene Name=PCCB)

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