Structure of PDB 5csl Chain B Binding Site BS02

Receptor Information
>5csl Chain B (length=2072) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGHFIGLNTVDKLEESPLRDFVKSHGGHTVISKILIANNGIAAVKEIRSV
RKWAYETFGDDRTVQFVAMATPEDLEANAEYIRMADQYIEVPGGTNNNNY
ANVDLIVDIAERADVDAVWAGWGHASENPLLPEKLSQSKRKVIFIGPPGN
AMRSLGDKISSTIVAQSAKVPCIPWSGTGVDTVHVDTGLVSVDDDIYQKG
CCTSPEDGLQKAKRIGFPVMIKASEGGGGKGIRQVEREEDFIALYHQAAN
EIPGSPIFIMKLAGRARHLEVQLLADQYGTNISLFGRDCSVQRRHQKIIE
EAPVTIAKAETFHEMEKAAVRLGKLVGYVSAGTVEYLYSHDDGKFYFLEL
NPRLQVEHPTTEMVSGVNLPAAQLQIAMGIPMHRISDIRTLYGMNPHSAS
EIDFEFKTQDATKKQRRPIPKGHCTACRITSEDPNDGFKPSGGTLHELNF
RSSSNVWGYFSVGNNGNIHSFSDSQFGHIFAFGENRQASRKHMVVALKEL
SIRGDFRTTVEYLIKLLETEDFEDNTITTGWLDDLITHKMTAEKPDPTLA
VICGAATKAFLASEEARHKYIESLQKGQVLSKDLLQTMFPVDFIHEGKRY
KFTVAKSGNDRYTLFINGSKCDIILRQLSDGGLLIAIGGKSHTIYWKEEV
AATRLSVDSMTTLLEVENDPTQLRTPSPGKLVKFLVENGEHIIKGQPYAE
IPLVSQENGIVQLLKQPGSTIVAGDIMAIMTLALPFEGMLPDFGSPVIEG
TKPAYKFKSLVSTLENILKGYDNQVIMNASLQQLIEVLRNPKLPYSEWKL
HISALHSRLPAKLDEQMEELVARSLRRGAVFPARQLSKLIDMAVKNPEYN
PDKLLGAVVEPLADIAHKYSNGLEAHEHSIFVHFLEEYYEVEKLFNGPNV
REENIILKLRDENPKDLDKVALTVLSHSKVSAKNNLILAILKHYQPLCKL
SSKVSAIFSTPLQHIVELESKATAKVALQAREILIQGALPSVKERTEQIE
HILKSSVVKVAYGPDLNILKDLIDSNYVVFDVLLQFLTHQDPVVTAAAAQ
VYIRRAYRAYTIGDIRVHEPIVEWKFQLPNRAVSVSDLSPLREGILMAVD
HLDDVDEILSQSLEVLSNVANVCVASTEGFESEEEILVRLREILDLNKQE
LINASIRRITFMFGFKDGSYPKYYTFNGPNYNENETIRHIEPALAFQLEL
GRLSNFNIKPIFTDNRNIHVYEAVSKTSPLDKRFFTRGIIRTGHIRDDIS
IQEYLTSEANRLMSDILDNLEVTDTSNSDLNHIFINFIAVFDISPEDVEA
AFGGFLERFGKRLLRLRVSSAEIRIIIKDPQTGAPVPLRALINNVSGYVI
KTEMYTEVKNAKGEWVFKSLGKPGSMHLRPIATPYPVKEWLQPKRYKAHL
MGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELIEDENGELTE
VEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKIGSFGPQEDE
FFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAWNDAANPDKG
FQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTIIGSEDGLGV
ECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLGQRAIQVEGQ
PIILTGAPAINKMLGREVYTSNLQLGGTQIMYNNGVSHLTAVDDLAGVEK
IVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDVRWMIEGRET
ESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIGVETRTVENL
IPADPANPNSAETLIQEPGQVWHPNSAFKTAQAINDFNNGEQLPMMILAN
WRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTGELRGGSWVV
VDPTINADQMEMYADVNARAGVLEPQGMVGIKFRREKLLDTMNRLDDKYR
ELRSQLHQQISKQLADRERELLPIYGQISLQFADLHDRSSRMVAKGVISK
ELEWTEARRFFFWRLRRRLNEEYLIKRLSHASRLEKIARIRSWYPASVDH
EDDRQVATWIEENYKTLDDKLK
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 chain5csl Chain B Residue 2301 [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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PDB5csl Crystal structure of the 500-kDa yeast acetyl-CoA carboxylase holoenzyme dimer.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I1593 S1625 A1627 R1628 I1629 R1731 I1735
Binding residue
(residue number reindexed from 1)		I1491 S1523 A1525 R1526 I1527 R1629 I1633
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E365 E379 N381 E387 R458 K599 V820 H846 S848 A977
Catalytic site (residue number reindexed from 1) E335 E349 N351 E357 R428 K569 V775 H801 S803 A932
Enzyme Commision number 6.3.4.14: biotin carboxylase.
6.4.1.2: acetyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0004075 biotin carboxylase activity
GO:0005524 ATP binding
GO:0016743 carboxyl- or carbamoyltransferase activity
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:1905502 acetyl-CoA binding
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0006606 protein import into nucleus
GO:0006633 fatty acid biosynthetic process
GO:0042759 long-chain fatty acid biosynthetic process
GO:0044281 small molecule metabolic process
GO:2001295 malonyl-CoA biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0009317 acetyl-CoA carboxylase complex
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5csl, PDBe:5csl, PDBj:5csl
PDBsum5csl
PubMed26458104
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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