Structure of PDB 3h0q Chain B Binding Site BS02

Receptor Information
>3h0q 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 IDB37
InChIInChI=1S/C32H29N3O/c1-22-11-13-26-20-24(12-14-29(26)33-22)19-23-15-17-35(18-16-23)32(36)28-21-31(25-7-3-2-4-8-25)34-30-10-6-5-9-27(28)30/h2-14,20-21,23H,15-19H2,1H3
InChIKeyOZINPIJMBCNUEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc5c4cccc5)c6ccccc6
ACDLabs 10.04O=C(c2c3ccccc3nc(c1ccccc1)c2)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
CACTVS 3.341Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1
FormulaC32 H29 N3 O
Name4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline;
[4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-phenyl-quinolin-4-yl)-methanon
ChEMBL
DrugBank
ZINCZINC000058661097
PDB chain3h0q Chain C 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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PDB3h0q Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P1760 A1761 I1762 M1765
Binding residue
(residue number reindexed from 1)		P279 A280 I281 M284
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.07,IC50=842nM
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:3h0q, PDBe:3h0q, PDBj:3h0q
PDBsum3h0q
PubMed20219367
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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