Structure of PDB 3jrx Chain A Binding Site BS01

Receptor Information
>3jrx Chain A (length=496) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLHRDFTVASPAEFVTRFGGDRVIEKVLIANNGIAAVKCMRSIRRWAYEM
FRNERAIRFVVMVTPEDLKANAEYIKMADHYVPVPGGPNNNNYANVELIV
DIAKRIPVQAVWAGWGHASENPKLPELLCKNGVAFLGPPSEAMWALGDKI
ASTVVAQTLQVPTLPWSGSGLTVEWQGKRISVPEDVYDKGCVKDVDEGLE
AAERIGFPLMIKASEGGGGKGIRKAESAEDFPILFRQVQSEIPGSPIFLM
KLAQHARHLEVQILADQYGNAVSLFGRDCSIQRRHQKIVEEAPATIAPLA
IFEFMEQCAIRLAKTVGYVSAGTVEYLYSQDGSFHFLELNPRLQVEHPCT
EMIADVNLPAAQLQIAMGVPLHRLKDIRLLYGESPWGVTPISFETPSNPP
LARGHVIAARITSSGTVQELNFRSSKNVWGYFSVASQFGHCFSWGENREE
AISNMVVALKELSIRGDFRTTVEYLINLLETESFQNNDIDTGWLDY
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 chain3jrx 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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PDB3jrx Molecular mechanism for the regulation of human ACC2 through phosphorylation by AMPK.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K274 R277 S278 P590 E593 M594 V598 N599 W681 F704
Binding residue
(residue number reindexed from 1)		K38 R41 S42 P348 E351 M352 V356 N357 W429 F442
Annotation score1
Binding affinityMOAD: Kd~1nM
PDBbind-CN: -logKd/Ki=9.00,Kd=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) E567 E580 N582 E588 R652
Catalytic site (residue number reindexed from 1) E325 E338 N340 E346 R410
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:3jrx, PDBe:3jrx, PDBj:3jrx
PDBsum3jrx
PubMed19900410
UniProtO00763|ACACB_HUMAN Acetyl-CoA carboxylase 2 (Gene Name=ACACB)

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