Structure of PDB 1od2 Chain A Binding Site BS01

Receptor Information
>1od2 Chain A (length=719) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLT
DDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFV
VVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAE
EIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVIN
GEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSV
GIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQIM
YNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDF
TPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRAR
LGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFKTA
QAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQ
PIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGI
KFRREKLLDTMNRLDDKYRELRSQLSNKSLAPEVHQQISKQLADRERELL
PIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEE
YLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLD
DKLKGLKLESFAQDLAKKI
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain1od2 Chain A Residue 3203 [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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PDB1od2 Crystal structure of the carboxyltransferase domain of acetyl-coenzyme A carboxylase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I1593 S1625 I1629 R1731 G1734
Binding residue
(residue number reindexed from 1)		I110 S142 I146 R248 G251
Annotation score4
Enzymatic activity
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:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1od2, PDBe:1od2, PDBj:1od2
PDBsum1od2
PubMed12663926
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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