Structure of PDB 3h0j Chain B Binding Site BS01

Receptor Information
>3h0j Chain B (length=675) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVK
LTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQ
FVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGM
AEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTV
INGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCR
SVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQ
IMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPV
DFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGR
ARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFK
TAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDY
KQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMV
GIKFRREKLLDTMNRLELLPIYGQISLQFADLHDRSSRMVAKGVISKELE
WTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVD
HEDDRQVATWIEENYKTLDDKLKGL
Ligand information
Ligand IDB36
InChIInChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3
InChIKeyFVPWEZQBGAOBRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4c5ccccc5cc6c4cccc6
CACTVS 3.341Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1
ACDLabs 10.04O=C(c3c1ccccc1cc2ccccc23)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
FormulaC31 H28 N2 O
Name6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline;
Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-methanon
ChEMBLCHEMBL1092584
DrugBank
ZINCZINC000049071181
PDB chain3h0j Chain B 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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PDB3h0j Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V1923 R1954 S1957 G1958 G1959 L2025 E2026 Q2028 G2029
Binding residue
(residue number reindexed from 1)		V442 R473 S476 G477 G478 L544 E545 Q547 G548
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.49,IC50=325nM
Enzymatic activity
Enzyme Commision number 6.3.4.14: biotin carboxylase.
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:3h0j, PDBe:3h0j, PDBj:3h0j
PDBsum3h0j
PubMed20219367
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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