Structure of PDB 3tvw Chain C Binding Site BS02

Receptor Information
>3tvw Chain C (length=693) 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
NRLDDKYRELRSQLAPEVHQQISKQLADRERELLPIYGQISLQFADLHDR
SSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRL
EKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGLKLE
Ligand information
Ligand ID07H
InChIInChI=1S/C24H24N4O2/c29-24(21-6-3-5-19(15-21)22-8-9-25-26-22)28-12-10-27(11-13-28)16-18-14-20-4-1-2-7-23(20)30-17-18/h1-9,14-15H,10-13,16-17H2,(H,25,26)
InChIKeyWZSVVCINTGQIRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(N1CCN(CC1)CC2=Cc3ccccc3OC2)c4cccc(c4)c5[nH]ncc5
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C=C(CO2)CN3CCN(CC3)C(=O)c4cccc(c4)c5ccn[nH]5
FormulaC24 H24 N4 O2
Name[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone
ChEMBL
DrugBank
ZINCZINC000095920908
PDB chain3tvw 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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PDB3tvw Structure-guided Inhibitor Design for Human Acetyl-coenzyme A Carboxylase by Interspecies Active Site Conversion.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V1923 R1954 F1956 S1957 L2025 E2026 E2028 G2029 E2032 I2033
Binding residue
(residue number reindexed from 1)		V429 R460 F462 S463 L531 E532 E534 G535 E538 I539
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:3tvw, PDBe:3tvw, PDBj:3tvw
PDBsum3tvw
PubMed21953464
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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