Structure of PDB 3tw6 Chain A Binding Site BS05

Receptor Information
>3tw6 Chain A (length=1007) 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
DACNKAGIIFIGPKADTMRQLGNKVAARNLAISVGVPVVPATEPKLVERA
RHVESQILGDTHGNVVHLFERDCSVQRRNQKVVERAPAPYLSEAQRQELA
AYSLKIAGATNYIGAGTVEYLMDADTGKFYFIEVNPRIQVEHTVTEVVTG
IDIVKAQIHILDGAAIGTPQSGVPNQEDIRLNGHALQCRVTTEDPEHNFI
PDYGRITAYRSASGFGIRLDGGTSYSGAIITRYYDPLLVKVTAWAPNPLE
AISRMDRALREFRIRGVATNLTFLEAIIGHPKFRDNSYTTRFIDTTPELF
QQVKRQDRATKLLTYLADVTVNGHPEAKDRPKPLENAARPVVPYANGNGV
KDGTKQLLDTLGPKKFGEWMRNEKRVLLTDTTMRDGHQSLLATRMRTYDI
ARIAGTYSHALPNLLSLECWGGATFDVSMRFLTEDPWERLALIREGAPNL
LLQMLLRGANGVGYTNYPDNVVKYFVRQAAKGGIDLFRVFDCLNWVENMR
VSMDAIAEENKLCEAAICYTGDILNSARPKYDLKYYTNLAVELEKAGAHI
IAVKDMAGLLKPAAAKVLFKALREATGLPIHFHTHDTSGIAAATVLAAVE
AGVDAVDAAMDALSGNTSQPCLGSIVEALSGSERDPGLDPAWIRRISFYW
EAVRNQYAAFESDLKGPASEVYLHEMPGGQFTNLKEQARSLGLETRWHQV
AQAYADANQMFGDIVKVAPSSKVVGDMALMMVSQDLTVADVVSPDREVSF
PESVVSMLKGDLGQPPSGWPEALQKKALKGEKPYTVRPGSLLKEADLDAE
RKVIEKKLEREVSDFEFASYLMYPKVFTDFALASDTYGPVSVLPTPAYFY
GLADGEELFADIEKGKTLVIVNQAVSATDSQGMVTVFFELNGQPRRIKVP
DRAHGAT
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain3tw6 Chain A Residue 4011 [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)		R429 R469 Q470 D471 R472 T1031 L1032
Binding residue
(residue number reindexed from 1)		R365 R405 Q406 D407 R408 T967 L968
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K124 H216 R242 T281 E283 E297 N299 R301 E305 R353 D549 D655 K718 H747 H749 A882
Catalytic site (residue number reindexed from 1) K124 H152 R178 T217 E219 E233 N235 R237 E241 R289 D485 D591 K654 H683 H685 A818
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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