Structure of PDB 3ff6 Chain A Binding Site BS01

Receptor Information
>3ff6 Chain A (length=750) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYVTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDKYPKDILT
YTELVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGND
ITFRIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKHM
FHVAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMIT
DIIGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVR
LGQRVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHI
TVPDDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPYD
PRWMLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIPV
GVIAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAIKDF
NREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIP
PYAELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKDL
IKSMRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVA
VQFADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEIL
QASGELSHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWQRSTI
RENITYLKHDSVLKTIRGLVEENPEVAVDCVIYLSQHISPAERAQVVHLL
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 A Residue 1 [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)		G2159 F2160 L2229 E2230 E2232 G2233 E2236
Binding residue
(residue number reindexed from 1)		G465 F466 L535 E536 E538 G539 E542
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,IC50=0.07uM
BindingDB: 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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