Structure of PDB 3tw6 Chain C Binding Site BS05

Receptor Information
>3tw6 Chain C (length=1044) 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
DACNKAGIIFIGPKADTMRQLGNKVAARNLAISVGVPVVPATEPLPDDMA
EVAKMAAAIGYPVMLKASMRVIRSEADLAKEVTFGKDEVYLEKLVERARH
VESQILGDTHGNVVHLFERDCSVQRRNQKVVERAPAPYLSEAQRQELAAY
SLKIAGATNYIGAGTVEYLMDADTGKFYFIEVNPRIQVEHTVTEVVTGID
IVKAQIHILDGAAIGTPQSGVPNQEDIRLNGHALQCRVTTEDPEHNFIPD
YGRITAYRSASGFGIRLDGGTSYSGAIITRYYDPLLVKVTAWAPNPLEAI
SRMDRALREFRIRGVATNLTFLEAIIGHPKFRDNSYTTRFIDTTPELFQQ
VKRQDRATKLLTYLADVTVNGHPEAKDRPKPLEARPVVPYNGVKDGTKQL
LDTLGPKKFGEWMRNEKRVLLTDTTMRDGHQSLLATRMRTYDIARIAGTY
SHALPNLLSLECWGGATFDVSMRFLTEDPWERLALIREGAPNLLLQMLLR
GANGVGYTNYPDNVVKYFVRQAAKGGIDLFRVFDCLNWVENMRVSMDAIA
EENKLCEAAICYTGDILNSARPKYDLKYYTNLAVELEKAGAHIIAVKDMA
GLLKPAAAKVLFKALREATGLPIHFHTHDTSGIAAATVLAAVEAGVDAVD
AAMDALSGNTSQPCLGSIVEALSGSERDPGLDPAWIRRISFYWEAVRNQY
AAFESDLKGPASEVYLHEMPGGQFTNLKEQARSLGLETRWHQVAQAYADA
NQMFGDIVKVAPSSKVVGDMALMMVSQDLTVADVVSPDREVSFPESVVSM
LKGDLGQPPSGWPEALQKKALKGEKPYTVRPGSLLKEADLDAERKVIEKK
LEREVSDFEFASYLMYPKVFTDFALASDTYGPVSVLPTPAYFYGLADGEE
LFADIEKGKTLVIVNQAVSATDSQGMVTVFFELNGQPRRIKVPD
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 C 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)		R427 R429 R469 Q470 D471 R472 L1032
Binding residue
(residue number reindexed from 1)		R411 R413 R453 Q454 D455 R456 L1011
Annotation score2
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 K166 H200 R226 T265 E267 E281 N283 R285 E289 R337 D528 D634 K697 H726 H728 A861
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3tw6, PDBe:3tw6, PDBj:3tw6
PDBsum3tw6
PubMed21958016
UniProtQ2K340

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