Structure of PDB 3tvw Chain B Binding Site BS01

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 B 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 L2025 E2026 E2028 G2029 E2032
Binding residue
(residue number reindexed from 1)		V444 R475 L546 E547 E549 G550 E553
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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