Structure of PDB 3tvu Chain C Binding Site BS02

Receptor Information
>3tvu Chain C (length=681) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELIE
DENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKIG
SFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAWN
DAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTII
GSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLGQ
RAIQVEGQPIILTGASALNKVLGREVYTSNLQLGGTQIMYNNGVSHLTAV
DDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDVR
WMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIGV
ETRTVENLIPADPANPNSAETLIQQAGQVWFPNSAFKTAQAINDFNNGEQ
LPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTGE
LRGGSWVVVDPTINADQMEMYADVNARAGVLEPEGTVEIKFRREKLLDTM
NRLDDKYRELRSQLADRERELLPIYGQISLQFADLHDRSSRMVAKGVISK
ELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPA
SVDHEDDRQVATWIEENYKTLDDKLKGLKLE
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 chain3tvu Chain C Residue 2242 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3tvu Structure-guided Inhibitor Design for Human Acetyl-coenzyme A Carboxylase by Interspecies Active Site Conversion.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V1923 R1954 F1956 E2026 E2028 G2029
Binding residue
(residue number reindexed from 1)		V429 R460 F462 E532 E534 G535
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:3tvu, PDBe:3tvu, PDBj:3tvu
PDBsum3tvu
PubMed21953464
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

[Back to BioLiP]