Structure of PDB 3tvw Chain B Binding Site BS02

Receptor Information
>3tvw Chain B (length=705) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSAD
VKLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRG
RQFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARI
GMAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTER
TVINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVT
CRSVGIGAYLVRLGQRAIQVEGQPIILTGASALNKVLGREVYTSNLQLGG
TQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDR
PVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVV
GRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQQAGQVWFPNSA
FKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALV
DYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPEG
TVEIKFRREKLLDTMNRLDDKYRELRSQLAPEVHQQISKQLADRERELLP
IYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEY
LIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDD
KLKGL
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)		A1761 K1764
Binding residue
(residue number reindexed from 1)		A282 K285
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.43,Kd=37.0uM
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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