Structure of PDB 3ff6 Chain C Binding Site BS01

Receptor Information
>3ff6 Chain C (length=742) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDYPKDILTYTE
LVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGNDITF
RIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKHMFHV
AWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMITDII
GKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVRLGQ
RVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHITVP
DDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPYDPRW
MLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIPVGVI
AVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAIKDFNRE
KLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIPPYA
ELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKDLIKS
MRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVAVQF
ADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEILQAS
GELHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWQRSTIRENI
TYLKHDSVLKTIRGLVEENPEVAVDCVIYLSQHISPAERAQV
Ligand information
Ligand IDRCP
InChIInChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
InChIKeyLDQKDRLEMKIYMC-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)N5CCCC(C5)C(=O)N6CCOCC6
CACTVS 3.341O=C([C@@H]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
ACDLabs 10.04O=C(N1CCOCC1)C6CCCN(C5CCN(C(=O)c4c2ccccc2cc3ccccc34)CC5)C6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)[N@]5CCC[C@H](C5)C(=O)N6CCOCC6
CACTVS 3.341O=C([CH]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
FormulaC30 H35 N3 O3
Name(3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE
ChEMBLCHEMBL208943
DrugBank
ZINCZINC000003962830
PDB chain3ff6 Chain C Residue 3 [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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PDB3ff6 The human ACC2 CT-domain C-terminus is required for full functionality and has a novel twist.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		V2128 F2160 S2161 E2230 E2232 G2233 E2236
Binding residue
(residue number reindexed from 1)		V431 F463 S464 E533 E535 G536 E539
Annotation score1
Binding affinityBindingDB: IC50=38nM
Enzymatic activity
Enzyme Commision number 6.4.1.2: acetyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:3ff6, PDBe:3ff6, PDBj:3ff6
PDBsum3ff6
PubMed19390150
UniProtO00763|ACACB_HUMAN Acetyl-CoA carboxylase 2 (Gene Name=ACACB)

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