Structure of PDB 4wz8 Chain C Binding Site BS02

Receptor Information
>4wz8 Chain C (length=698) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELI
EDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKI
GSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAW
NDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTI
IGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLG
QRAIQVEGQPIILTGASALNKVLGREVYTSNLQLGGTQIMYNNGVSHLTA
VDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDV
RWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIG
VETRTVENLIPADPANPNSAETLIQQAGQVWFPNSAFKTAQAINDFNNGE
QLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTG
ELRGGSWVVVDPTINADQMEMYADVNARAGVLEPEGTVEIKFRREKLLDT
MNRLDDKYRELRSQLSNKSLAPEVHQQISKQLADRERELLPIYGQISLQF
ADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQV
GEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGLKL
Ligand information
Ligand ID3W7
InChIInChI=1S/C22H25N5O2/c1-14(2)27-20-17(13-24-27)10-22(11-19(20)28)5-7-26(8-6-22)21(29)15-3-4-18-16(9-15)12-23-25-18/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,23,25)
InChIKeyBJMKYJZZEBEMKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1c(cnn1C(C)C)CC5(C2)CCN(C(=O)c3cc4cnnc4cc3)CC5
OpenEye OEToolkits 1.9.2CC(C)n1c2c(cn1)CC3(CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5)CC2=O
CACTVS 3.385CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c12
FormulaC22 H25 N5 O2
Name1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one
ChEMBLCHEMBL3359262
DrugBank
ZINCZINC000117440564
PDB chain4wz8 Chain C Residue 2301 [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]
PDB4wz8 Decreasing the Rate of Metabolic Ketone Reduction in the Discovery of a Clinical Acetyl-CoA Carboxylase Inhibitor for the Treatment of Diabetes.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		V1923 R1954 F1956 L2025 E2026 E2028 G2029
Binding residue
(residue number reindexed from 1)		V430 R461 F463 L532 E533 E535 G536
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.21,IC50=62nM
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:4wz8, PDBe:4wz8, PDBj:4wz8
PDBsum4wz8
PubMed25423286
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

[Back to BioLiP]