Structure of PDB 3tw6 Chain B Binding Site BS01

Receptor Information
>3tw6 Chain B (length=1129) Species: 347834 (Rhizobium etli CFN 42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPISKILVANRSEIAIRVFRAANELGIKTVAIWAEEDKLALHRFKADESY
QVGRGPHLARDLGPIESYLSIDEVIRVAKLSGADAIHPGYGLLSESPEFV
DACNKAGIIFIGPKADTMRQLGNKVAARNLAISVGVPVVPATEPLAEVAK
MAAAIGYPVMLKASWGGGGRGMRVIRSEADLAKEVTEAKREAMAAFGKDE
VYLEKLVERARHVESQILGDTHGNVVHLFERDCSVQRRNQKVVERAPAPY
LSEAQRQELAAYSLKIAGATNYIGAGTVEYLMDADTGKFYFIEVNPRIQV
EHTVTEVVTGIDIVKAQIHILDGAAIGTPQSGVPNQEDIRLNGHALQCRV
TTEDPEHNFIPDYGRITAYRSASGFGIRLDGGTSYSGAIITRYYDPLLVK
VTAWAPNPLEAISRMDRALREFRIRGVATNLTFLEAIIGHPKFRDNSYTT
RFIDTTPELFQQVKRQDRATKLLTYLADVTVNGHPEAKDRPKPLENAARP
VVPYNGNGVKDGTKQLLDTLGPKKFGEWMRNEKRVLLTDTTMRDGHQSLL
ATRMRTYDIARIAGTYSHALPNLLSLECWGGATFDVSMRFLTEDPWERLA
LIREGAPNLLLQMLLRGANGVGYTNYPDNVVKYFVRQAAKGGIDLFRVFD
CLNWVENMRVSMDAIAEENKLCEAAICYTGDILNSARPKYDLKYYTNLAV
ELEKAGAHIIAVKDMAGLLKPAAAKVLFKALREATGLPIHFHTHDTSGIA
AATVLAAVEAGVDAVDAAMDALSGNTSQPCLGSIVEALSGSERDPGLDPA
WIRRISFYWEAVRNQYAAFESDLKGPASEVYLHEMPGGQFTNLKEQARSL
GLETRWHQVAQAYADANQMFGDIVKVAPSSKVVGDMALMMVSQDLTVADV
VSPDREVSFPESVVSMLKGDLGQPPSGWPEALQKKALKGEKPYTVRPGSL
LKEADLDAERKVIEKKLEREVSDFEFASYLMYPKVFTDFALASDTYGPVS
VLPTPAYFYGLADGEELFADIEKGKTLVIVNQAVSATDSQGMVTVFFELN
GQPRRIKVPDRAHGATVRRKAEPHVGAPMPGVISRVFVSSAGDVLVSIEA
MKMETAIHAEKDGEVLVKAGDQIDAKDLL
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 chain3tw6 Chain B Residue 2000 [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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PDB3tw6 Interaction between the biotin carboxyl carrier domain and the biotin carboxylase domain in pyruvate carboxylase from Rhizobium etli.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K124 K166 G171 G173 M176 E208 L210 V211 H216 Q240 N243 L285 E297 T454
Binding residue
(residue number reindexed from 1)		K124 K162 G167 G169 M172 E204 L206 V207 H212 Q236 N239 L281 E293 T450
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K124 K166 H216 R242 T281 E283 E297 N299 R301 E305 R353 D549 D655 K718 H747 H749 A882
Catalytic site (residue number reindexed from 1) K124 K162 H212 R238 T277 E279 E293 N295 R297 E301 R349 D544 D650 K713 H742 H744 A877
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:3tw6, PDBe:3tw6, PDBj:3tw6
PDBsum3tw6
PubMed21958016
UniProtQ2K340

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