Structure of PDB 3h0q Chain C Binding Site BS02

Receptor Information
>3h0q Chain C (length=665) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNE
LIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITF
KIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQV
AWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIK
TIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVR
LGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQIMYNNGVSHL
TAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETY
DVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGV
IGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFKTAQAINDFNN
GEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPP
TGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGIKFRREKLL
DTMNRLELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFW
RLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVATW
IEENYKTLDDKLKGL
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)		R1954 S1957 G1958 L2025 E2026 Q2028 G2029
Binding residue
(residue number reindexed from 1)		R463 S466 G467 L534 E535 Q537 G538
Annotation score1
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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