Structure of PDB 4wyo Chain B Binding Site BS02

Receptor Information
>4wyo Chain B (length=733) 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
TVEIKFRREKLLDTMNRLDDKYRELRKQLADRERELLPIYGQISLQFADL
HDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEA
SRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGLKLESFAQ
DLAKKIRSDHDNAIDGLSEVTDDKEKLLKTLKL
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)		A1761 L1762 K1764 V1765
Binding residue
(residue number reindexed from 1)		A282 L283 K285 V286
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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