Structure of PDB 4wyo Chain C Binding Site BS02

Receptor Information
>4wyo Chain C (length=723) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNE
LIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITF
KIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQV
AWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIK
TIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVR
LGQRAIQVEGQPIILTGASALNKVLGREVYTSNLQLGGTQIMYNNGVSHL
TAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETY
DVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGV
IGVETRTVENLIPADPANPNSAETLIQQAGQVWFPNSAFKTAQAINDFNN
GEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPP
TGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPEGTVEIKFRREKLL
DTMNRLDDKYRELRSQLSNKSLAPEVHQQISKQLADRERELLPIYGQISL
QFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSH
QVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGNAI
DGLSEVIKMLSTDDKEKLLKTLK
Ligand information
Ligand ID3W2
InChIInChI=1S/C22H25N5O3/c1-21(2,3)27-13-18-19(25-27)17(28)11-22(30-18)6-8-26(9-7-22)20(29)14-4-5-16-15(10-14)12-23-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)
InChIKeyMDLAYXJCVDNKAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5
CACTVS 3.385CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1
ACDLabs 12.01O=C4c5nn(cc5OC3(CCN(C(=O)c2ccc1nncc1c2)CC3)C4)C(C)(C)C
FormulaC22 H25 N5 O3
Name2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
ChEMBLCHEMBL2419601
DrugBank
ZINC
PDB chain4wyo Chain C Residue 4000 [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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PDB4wyo Decreasing the Rate of Metabolic Ketone Reduction in the Discovery of a Clinical Acetyl-CoA Carboxylase Inhibitor for the Treatment of Diabetes.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		V1923 R1954 F1956 G1958 L2025 E2026 G2029 E2032
Binding residue
(residue number reindexed from 1)		V432 R463 F465 G467 L534 E535 G538 E541
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.95,IC50=111nM
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:4wyo, PDBe:4wyo, PDBj:4wyo
PDBsum4wyo
PubMed25423286
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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