Structure of PDB 3tdc Chain A Binding Site BS01

Receptor Information
>3tdc Chain A (length=720) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPYVTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDKYPKDIL
TYTELVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGN
DITFRIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKH
MFHVAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMI
TDIIGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLV
RLGQRVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSH
ITVPDDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPY
DPRWMLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIP
VGVIAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAIKD
FNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYI
PPYAELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKD
LIKSMRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQV
AVQFADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEI
LQASGELSHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWITYL
KHDSVLKTIRGLVEENPEVA
Ligand information
Ligand ID0EU
InChIInChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1
InChIKeyDSUNZEZCXUMUEH-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)N4CCCC5(C4)CC(OC5=O)(C)C
CACTVS 3.370CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C@@]5(C4)CC(C)(C)OC5=O
ACDLabs 12.01O=C1OC(C)(C)CC12CCCN(C2)C5CCN(C(=O)c3c4ccccc4sc3NC(=O)NCC)CC5
OpenEye OEToolkits 1.7.2CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)[N@]4CCC[C@@]5(C4)CC(OC5=O)(C)C
CACTVS 3.370CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C]5(C4)CC(C)(C)OC5=O
FormulaC27 H36 N4 O4 S
Name1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea
ChEMBLCHEMBL1910404
DrugBank
ZINCZINC000034946415
PDB chain3tdc Chain A Residue 3000 [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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PDB3tdc Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		T1985 A1989 L1990 V1993
Binding residue
(residue number reindexed from 1)		T267 A271 L272 V275
Annotation score1
Binding affinityMOAD: ic50=5.4nM
PDBbind-CN: -logKd/Ki=8.27,IC50=5.4nM
BindingDB: IC50=5.4nM
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:3tdc, PDBe:3tdc, PDBj:3tdc
PDBsum3tdc
PubMed21944854
UniProtO00763|ACACB_HUMAN Acetyl-CoA carboxylase 2 (Gene Name=ACACB)

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