Structure of PDB 8gk8 Chain A Binding Site BS02

Receptor Information
>8gk8 Chain A (length=1041) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIKKLLVANRGEIAIRIFAAAAELDISTVAIYSNEDKSSLHRYKADESYL
VGSDLGPAESYLNIERIIDVAKQANVDAIHPGYGFLSENEQFARRCAEEG
IKFIGPHLEHLDMFGDKVKARTTAIKADLPVIPGTDGPIKSYELAKEFAE
EAGFPLMIKAIVREESELEDAFHRAKSEAEKVYIERYIDNPKHIEVQVIG
DEHGNIVHLFERDCSVQRRHQKVVEVAPSVGLSPTLRQRICDAAIQLMEN
IKYVNAGTVEFLVSGDEFFFIEVNPRVQVEHTITEMVTGIDIVKTQILVA
AGADLFGEEINMPQQKDITTLGYAIQCRITTEDPLNDFMPDTGTIIAYRS
SGGFGVRLDAGDGFQGAEISPYYDSLLVKLSTHAISFKQAEEKMVRSLRE
MRIRGVKTNIPFLINVMKNKKFTSGDYTTKFIEETPELFDIQPSLDRGTK
TLEYIGNVTINGFPNVEKRPKPDYELASIPTVSSSKIASFSGTKQLLDEV
GPKGVAEWVKKQDDVLLTDTTFRDAHQSLLATRVRTKDMINIASKTADVF
KDGFSLEMWGGATFDVAYNFLKENPWERLERLRKAIPNVLFQMLLRASNA
VGYKNYPDNVIHKFVQESAKAGIDVFRIFDSLNWVDQMKVANEAVQEAGK
ISEGTICYTGDILNPERSNIYTLEYYVKLAKELEREGFHILAIKDMAGLL
KPKAAYELIGELKSAVDLPIHLHTHDTSGNGLLTYKQAIDAGVDIIDTAV
ASMSGLTSQPSANSLYYALNGFPRHLRTDIEGMESLSHYWSTVRTYYSDF
ESDIKSPNTEIYQHEMPGGQYSNLSQQAKSLGLGERFDEVKDMYRRVNFL
FGDIVKVTPSSKVVGDMALYMVQNDLDEQSVITDGPESVVSFFKGEIGQP
VNGFNKDLQAVILKGQEALTARPGEYLEPVDFEKVRELLEEEQQGPVTEQ
DIISYVLYPKVYEQYIQTRNQYGNLSLLDTPTFFFGMRNGETVEIEIDKG
KRLIIKLETISEPDENGNRTIYYAMNGQARRIYIKDEMKME
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 chain8gk8 Chain B Residue 1201 [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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PDB8gk8 R21A Staphylococcus aureus pyruvate carboxylase
Resolution2.68 Å
Binding residue
(original residue number in PDB)		N475 G480 F481 P482 F588 K590
Binding residue
(residue number reindexed from 1)		N457 G462 F463 P464 F570 K572
Annotation score1
Enzymatic activity
Enzyme Commision number 6.4.1.1: pyruvate carboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004736 pyruvate carboxylase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006090 pyruvate metabolic process
GO:0006094 gluconeogenesis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8gk8, PDBe:8gk8, PDBj:8gk8
PDBsum8gk8
PubMed37603581
UniProtA0A3A5LTU8

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