Structure of PDB 3gid Chain A Binding Site BS01

Receptor Information
>3gid Chain A (length=460) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFTVASPAEFVTRFGGDRVIEKVLIANNGIAAVKCMRSIRRWAYEMFRNE
RAIRFVVMVTPEDLKANAEYIKMADHYVPVPGGPNNNNYANVELIVDIAK
RIPVQAVWAGWGHASENPKLPELLCKNGVAFLGPPSEAMWALGDKIASTV
VAQTLQVPTLPWSGSGLTVEKGCVKDVDEGLEAAERIGFPLMIKASEGKG
IRKAESAEDFPILFRQVQSEIPGSPIFLMKLAQHARHLEVQILADQYGNA
VSLFGRDCSIQHQKIVEEAPATIAPLAIFEFMEQCAIRLAKTVGYVSAGT
VEYLYSQDGSFHFLELNPRLQVEHPCTEMIADVNLPAAQLQIAMGVPLHR
LKDIRLLYGESPWGVTPISFETPSNPPLARGHVIAARITSGTVQELNFRS
SKNVWGYFSVASQFGHCFSWGENREEAISNMVVALKELSIRTTVEYLINL
LETESFQNND
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 chain3gid Chain A Residue 1000 [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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PDB3gid Synthesis and characterization of a BODIPY-labeled derivative of Soraphen A that binds to acetyl-CoA carboxylase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K274 R277 S278 P590 E593 M594 W681 F704 W706
Binding residue
(residue number reindexed from 1)		K34 R37 S38 P325 E328 M329 W405 F418 W420
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E567 E580 N582 E588 R652
Catalytic site (residue number reindexed from 1) E302 E315 N317 E323 R387
Enzyme Commision number 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:3gid, PDBe:3gid, PDBj:3gid
PDBsum3gid
PubMed19359168
UniProtO00763|ACACB_HUMAN Acetyl-CoA carboxylase 2 (Gene Name=ACACB)

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