Structure of PDB 3hbl Chain B Binding Site BS01

Receptor Information

>3hbl Chain B (length=1074) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50)

QIKKLLVANRGEIAIRIFRAAAELDISTVAIYSNEDKSSLHRYKADESYL
VGSDLGPAESYLNIERIIDVAKQANVDAIHPGYGFLSENEQFARRCAEEG
IKFIGPHLEHLDMFGDKVKARTTAIKADLPVIPIDNPKHIEVQVIGDEHG
NIVHLFERDCSVQRRHQKVVEVAPSVGLSPTLRQRICDAAIQLMENIKYV
NAGTVEFLVSGDEFFFIEVNPRVQVEHTITEMVTGIDIVKTQILVAAGAD
LFGEEINMPQQKDITTLGYAIQCRITTEDPLNDFMPDTGTIIAYRSSGGF
GVRLDAGDGFQGAEISPYYDSLLVKLSTHAISFKQAEEKMVRSLREMRIR
GVKTNIPFLINVMKNKKFTSGDYTTKFIEETPELFDIQPSLDRGTKTLEY
IGNVTINGFPNVEKRPKPDYELASIPTVSSSKIASFSGTKQLLDEVGPKG
VAEWVKKQDDVLLTDTTFRDAHQSLLATRVRTKDMINIASKTADVFKDGF
SLEMWGGATFDVAYNFLKENPWERLERLRKAIPNVLFQMLLRASNAVGYK
NYPDNVIHKFVQESAKAGIDVFRIFDSLNWVDQMKVANEAVQEAGKISEG
TICYTGDILNPERSNIYTLEYYVKLAKELEREGFHILAIKDMAGLLKPKA
AYELIGELKSAVDLPIHLHTHDTSGNGLLTYKQAIDAGVDIIDTAVASMS
GLTSQPSANSLYYALNGFPRHLRTDIEGMESLSHYWSTVRTYYSDFESDI
KSPNTEIYQHEMPGGQYSNLSQQAKSLGLGERFDEVKDMYRRVNFLFGDI
VKVAPSSKVVGDMALYMVQNDLDEQSVITDGYKLDFPESVVSFFKGEIGQ
PVNGFNKDLQAVILKGQEALTARPGEYLEPVDFEKVRELLEEEQQGPVTE
QDIISYVLYPKVYEQYIQTRNQYGNLSLLDTPTFFFGMRNGETVEIEIDK
GKRLIIKLETISEPDENGNRTIYYAMNGQARRIYIKDENVHTNANVKPKA
DKSNPSHIGAQMPGSVTEVKVSVGETVKANQPLLITEAMKMETTIQAPFD
GVIKQVTVNNGDTIATGDLLIEIE

Ligand information

• Ligand ID: BTI
• InChI: InChI=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
• InChIKey: ARDNWGMSCXSPBF-CIUDSAMLSA-N
• SMILES:
  CACTVS 3.341: O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12
  CACTVS 3.341: O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
  OpenEye OEToolkits 1.5.0: C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
  ACDLabs 10.04: O=C1NC2C(SCC2N1)CCCCC=O
  OpenEye OEToolkits 1.5.0: C1C2C(C(S1)CCCCC=O)NC(=O)N2
• Formula: C10 H16 N2 O2 S
• Name: 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
• DrugBank: DB07497
• ZINC: ZINC000036470912
• PDB chain: 3hbl Chain A Residue 2000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hbl A Symmetrical Tetramer for S. aureus Pyruvate Carboxylase in Complex with Coenzyme A.
• Resolution: 2.71 Å
• Binding residue (original residue number in PDB): Y503 N506 F512 F618
• Binding residue (residue number reindexed from 1): Y400 N403 F409 F516
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K152 H244 R270 T309 E311 E324 N326 R328 E332 R377 D572 D678 K741 H771 H773 I794 S800 M801 T840 A908 S910 V922 N924 Q929
• Catalytic site (residue number reindexed from 1): K117 H139 R165 T204 E206 E218 N220 R222 E226 R274 D470 D576 K640 H669 H671 I692 S698 M699 T738 A804 S806 V818 N820 Q825
• 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:0042802 identical protein binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006090 pyruvate metabolic process
• GO:0006094 gluconeogenesis

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:3hbl, PDBe:3hbl, PDBj:3hbl
• PDBsum: 3hbl
• PubMed: 19523900
• UniProt: A0A0H3JRU9|PYC_STAAM Pyruvate carboxylase (Gene Name=pycA)