Structure of PDB 7kct Chain B Binding Site BS01

Receptor Information
>7kct Chain B (length=453) Species: 940 (Hydrogenobacter thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HQMFKKVLVANRGEIACRVIRACKELGIQTVAIYNEIESTARHVKMADEA
YMIGVNPLDTYLNAERIVDLALEVGAEAIHPGYGFLAENEHFARLCEEKG
ITFIGPHWKVIELMGDKARSKEVMKRAGVPTVPGSDGILKDVEEAKRIAK
EIGYPVLLKASAGGGGRGIRICRNEEELVRNYENAYNEAVKAFGRGDLLL
EKYIENPKHIEFQVLGDKYGNVIHLGERDCSIQRRNQKLVEIAPSLLLTP
EQREYYGSLVVKAAKEIGYYSAGTMEFIADEKGNLYFIEMNTRIQVEHPV
TEMITGVDIVKWQIRIAAGERLRYSQEDIRFNGYSIECRINAEDPKKGFA
PSIGTIERYYVPGGFGIRVEHASSKGYEITPYYDSLIAKLIVWAPLWEVA
VDRMRSALETYEISGVKTTIPLLINIMKDKDFRDGKFTTRYLEEHPHVFD
YAE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7kct Chain B Residue 501 [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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PDB7kct Structure, Function, and Thermal Adaptation of the Biotin Carboxylase Domain Dimer from Hydrogenobacter thermophilus 2-Oxoglutarate Carboxylase.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		K236 R291 Q293 V294 E295 R337 D382
Binding residue
(residue number reindexed from 1)		K238 R293 Q295 V296 E297 R339 D384
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E274 E287 N289 E295 R337
Catalytic site (residue number reindexed from 1) E276 E289 N291 E297 R339
Enzyme Commision number 6.4.1.7: 2-oxoglutarate carboxylase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0034029 2-oxoglutarate carboxylase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7kct, PDBe:7kct, PDBj:7kct
PDBsum7kct
PubMed33464881
UniProtD3DJ42|2OCS_HYDTT 2-oxoglutarate carboxylase small subunit (Gene Name=cfiB)

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