Structure of PDB 4wz8 Chain B Binding Site BS02

Receptor Information
>4wz8 Chain B (length=698) 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
TVEIKFRREKLLDTMNRLDDKYRELRSQLSNKQLADRERELLPIYGQISL
QFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSH
QVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGL
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
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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)		A1761 L1762 K1764 V1765
Binding residue
(residue number reindexed from 1)		A282 L283 K285 V286
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)

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