Structure of PDB 3ff6 Chain D Binding Site BS01

Receptor Information
>3ff6 Chain D (length=733) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDKYPKDILTYT
ELVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGNDIT
FRIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKHMFH
VAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMITDI
IGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVRLG
QRVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHITV
PDDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPYDPR
WMLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIPVGV
IAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAIKDFNR
EKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIPPY
AELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKDLIK
SMRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVAVQ
FADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEILQA
SGELSHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWQARSTIR
ENITYLKHDSVLKTIRGLVEENPEVAVDCVIYL
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)		A1964 L1965 V1968
Binding residue
(residue number reindexed from 1)		A268 L269 V272
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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