Structure of PDB 4hnt Chain C Binding Site BS02

Receptor Information

>4hnt Chain C (length=1059) Species: 1280 (Staphylococcus aureus)

QIKKLLVANRGEIAIRIFRAAAELDISTVAIYSNEDKSSLHRYKADESYL
VGSDLGPAESYLNIERIIDVAKQANVDAIHPGYGFLSENEQFARRCAEEG
IKFIGPHLEHLDMFGDKVKARTTAIKADLPVIPGTDGPIKSYELAKEFAE
EAGFPLMIKATSGGGGKGMRIVREESELEDAFHRAKSEAEKSFGNSEVYI
ERYIDNPKHIEVQVIGDEHGNIVHLFERDCSVQRRHQKVVEVAPSVGLSP
TLRQRICDAAIQLMENIKYVNAGTVEFLVSGDEFFFIEVNPRVQVEHTIT
EMVTGIDIVKTQILVAAGADLFGEEINMPQQKDITTLGYAIQCRITTEDP
LNDFMPDTGTIIAYRSSGGAGVRLDAGDGFQGAEISPYYDSLLVKLSTHA
ISFKQAEEKMVRSLREMRIRGVKTNIPFLINVMKNKKFTSGDYTTKFIEE
TPELFDIQPSLDRGTKTLEYIGNVTINGFPNVEKRPKPDYELASIPTVSS
SKIASFSGTKQLLDEVGPKGVAEWVKKQDDVLLTDTTFRDAHQSLLATRV
RTKDMINIASKTADVFKDGFSLEMWGGATFDVAYNFLKENPWERLERLRK
AIPNVLFQMLLRASNAVGYKNYPDNVIHKFVQESAKAGIDVFRIFDSLNW
VDQMKVANEAVQEAGKISEGTICYTGDILNPERSNIYTLEYYVKLAKELE
REGFHILAIKDMAGLLKPKAAYELIGELKSAVDLPIHLHTHDTSGNGLLT
YKQAIDAGVDIIDTAVASMSGLTSQPSANSLYYALNGFPRHLRTDIEGME
SLSHYWSTVRTYYSDFESDIKSPNTEIYQHEMPGGQYSNLSQQAKSLGLG
ERFDEVKDMYRRVNFLFGDIVKVTPSSKVVGDMALYMVQNDLDEQSVITD
GYKLDFPESVVSFFKGEIGQPVNGFNKDLQAVILKGQEALTARPGEYLEP
VDFEKVRELLEEEQQGPVTEQDIISYVLYPKVYEQYIQTRNQYGNLSLLD
TPTFFFGMRNGETVEIEIDKGKRLIIKLETISEPDENGNRTIYYAMNGQA
RRIYIKDEN

Ligand information

• Ligand ID: ATP
• InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
• Formula: C10 H16 N5 O13 P3
• Name: ADENOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL14249
• DrugBank: DB00171
• ZINC: ZINC000004261765
• PDB chain: 4hnt Chain C Residue 1202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hnt Characterizing the Importance of the Biotin Carboxylase Domain Dimer for Staphylococcus aureus Pyruvate Carboxylase Catalysis.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): K152 M192 K194 G198 G199 G201 M204 Y238 I239 H244 Q268 K273 E311 L313 I323 E324
• Binding residue (residue number reindexed from 1): K117 M157 K159 G163 G164 G166 M169 Y203 I204 H209 Q233 K238 E276 L278 I287 E288
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): K152 K194 S231 H244 R270 T309 E311 E324 N326 R328 E332 R377 D572 D678 K741 H771 H773 I794 S800 M801 T840 T908 S910 V922 N924 Q929
• Catalytic site (residue number reindexed from 1): K117 K159 S196 H209 R235 T274 E276 E288 N290 R292 E296 R344 D540 D646 K710 H739 H741 I762 S768 M769 T808 T874 S876 V888 N890 Q895
• 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:4hnt, PDBe:4hnt, PDBj:4hnt
• PDBsum: 4hnt
• PubMed: 23286247
• UniProt: A0A0H3JRU9|PYC_STAAM Pyruvate carboxylase (Gene Name=pycA)