Structure of PDB 1w96 Chain B Binding Site BS01

Receptor Information
>1w96 Chain B (length=542) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMEYEITNYSERHTELPGHFIGLNTVDKLEESPLRDFVKSHGGHTVISKI
LIANNGIAAVKEIRSVRKWAYETFGDDRTVQFVAMATPEDLEANAEYIRM
ADQYIEVPGGTNNNNYANVDLIVDIAERADVDAVWAGWGHASENPLLPEK
LSQSKRKVIFIGPPGNAMRSLGDKISSTIVAQSAKVPCIPWSGTGVDTVH
VDEKTGLVSVDDDIYQKGCCTSPEDGLQKAKRIGFPVMIKASEGGGGKGI
RQVEREEDFIALYHQAANEIPGSPIFIMKLAGRARHLEVQLLADQYGTNI
SLFGRDCSVQRRHQKIIEEAPVTIAKAETFHEMEKAAVRLGKLVGYVSAG
TVEYLYSHDDGKFYFLELNPRLQVEHPTTEMVSGVNLPAAQLQIAMGIPM
HRISDIRTLYGMNPHSASEIDFEFKTQDATKKQRRPIPKGHCTACRITGT
LHELNFRSSSNVWGYFSVGNNGNIHSFSDSQFGHIFAFGENRQASRKHMV
VALKELSIRGDFRTTVEYLIKLLETEDFEDNTITTGWLDDLI
Ligand information
Ligand IDS1A
InChIInChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1
InChIKeyWPMGNXPRKGXGBO-OFQQMTDKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@H]1CCCC[C@H](OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)\C=C\[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC)c3ccccc3
OpenEye OEToolkits 1.5.0C[C@H]1\C=C\[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC
CACTVS 3.341CO[CH]1CCCC[CH](OC(=O)[CH](C)[C]2(O)O[CH]([CH](C)C=C[CH]1OC)[CH](C)[CH](O)[CH]2OC)c3ccccc3
ACDLabs 10.04O=C3OC(c1ccccc1)CCCCC(OC)C(OC)C=CC(C2OC(O)(C(OC)C(O)C2C)C3C)C
OpenEye OEToolkits 1.5.0CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)c3ccccc3)OC)OC
FormulaC29 H44 O8
NameSORAPHEN A
ChEMBLCHEMBL1235782
DrugBankDB02859
ZINC
PDB chain1w96 Chain B Residue 1567 [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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PDB1w96 A Mechanism for the Potent Inhibition of Eukaryotic Acetyl-Coenzyme a Carboxylase by Soraphen A, a Macrocyclic Polyketide Natural Product
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K73 R76 S77 E392 M393 V397 N398 W487 F510
Binding residue
(residue number reindexed from 1)		K61 R64 S65 E380 M381 V385 N386 W463 F486
Annotation score1
Binding affinityMOAD: Kd=3.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) E365 E379 N381 E387 R458
Catalytic site (residue number reindexed from 1) E353 E367 N369 E375 R446
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:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1w96, PDBe:1w96, PDBj:1w96
PDBsum1w96
PubMed15610732
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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