Structure of PDB 3bg5 Chain C Binding Site BS03
Receptor Information
>3bg5 Chain C (length=1067) Species:
1280
(Staphylococcus aureus) [
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QIKKLLVANRGEIAIRIFRAAAELDISTVAIYSNEDKSSLHRYKADESYL
VGSDLGPAESYLNIERIIDVAKQANVDAIHPGYGFLSENEQFARRCAEEG
IKFIGPHLEHLDMFGDKVKARTTAIKADLPVIPGTDGPIKSYELAKEFAE
EAGFPLMIKATSGGGGKGMRIVREESELEDAFHRAKSEAEKSFGNSEVYI
ERYIDNPKHIEVQVIGDEHGNIVHLFERDCSVQRRHQKVVEVAPSVGLSP
TLRQRICDAAIQLMENIKYVNAGTVEFLVSGDEFFFIEVNPRVQVEHTIT
EMVTGIDIVKTQILVAAGADLFGEEINMPQQKDITTLGYAIQCRITTEDP
LNDFMPDTGTIIAYRSSGGFGVRLDAGDGFQGAEISPYYDSLLVKLSTHA
ISFKQAEEKMVRSLREMRIRGVKTNIPFLINVMKNKKFTSGDYTTKFIEE
TPELFDIQPSLDRGTKTLEYIGNVTINGFPNVEKRPKPDYELASIPTVSS
SKIASFSGTKQLLDEVGPKGVAEWVKKQDDVLLTDTTFRDAHQSLLATRV
RTKDMINIASKTADVFKDGFSLEMWGGATFDVAYNFLKENPWERLERLRK
AIPNVLFQMLLRASNAVGYKNYPDNVIHKFVQESAKAGIDVFRIFDSLNW
VDQMKVANEAVQEAGKISEGTICYTGDILNPERSNIYTLEYYVKLAKELE
REGFHILAIKDMAGLLKPKAAYELIGELKSAVDLPIHLHTHDTSGNGLLT
YKQAIDAGVDIIDTAVASMSGLTSQPSANSLYYALNGFPRHLRTDIEGME
SLSHYWSTVRTYYSDFESDIKSPNTEIYQHEMPGGQYSNLSQQAKSLGLG
ERFDEVKDMYRRVNFLFGDIVKVTPSSKVVGDMALYMVQNDLDEQSVITD
GYKLDFPESVVSFFKGEIGQPVNGFNKDLQAVILKGQEALTARPGEYLEP
VDFEKVRELLEEEQQGPVTEQDIISYVLYPKVYEQYIQTRNQYGNLSLLD
TPTFFFGMRNGETVEIEIDKGKRLIIKLETISEPDENGNRTIYYAMNGQA
RRIYIKDENTEAMKMET
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
Software
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
3bg5 Chain C Residue 2100 [
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Receptor-Ligand Complex Structure
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PDB
3bg5
Crystal structures of human and Staphylococcus aureus pyruvate carboxylase and molecular insights into the carboxyltransfer reaction.
Resolution
2.8 Å
Binding residue
(original residue number in PDB)
K152 M192 K194 G198 G199 M204 Y238 I239 H244 Q268 H271 K273 E311 L313 E324 T478
Binding residue
(residue number reindexed from 1)
K117 M157 K159 G163 G164 M169 Y203 I204 H209 Q233 H236 K238 E276 L278 E288 T445
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:3bg5
,
PDBe:3bg5
,
PDBj:3bg5
PDBsum
3bg5
PubMed
18297087
UniProt
A0A0H3JRU9
|PYC_STAAM Pyruvate carboxylase (Gene Name=pycA)
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