Structure of PDB 5ctc Chain C Binding Site BS02

Receptor Information
>5ctc Chain C (length=681) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNEL
IEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFK
IGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVA
WNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKT
IIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRL
GQRAIQVEGQPIILTGASALNKVLGREVYTSNLQLGGTQIMYNNGVSHLT
AVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYD
VRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVI
GVETRTVENLIPADPANPNSAETLIQQAGQVWFPNSAFKTAQAINDFNNG
EQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPT
GELRGGSWVVVDPTINADQMEMYADVNARAGVLEPEGTVEIKFRREKLLD
TMNRLDDKYRELRSQLADRERELLPIYGQISLQFADLHDRSSRMVAKGVI
SKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQEASRLEKIARIRSWYPA
SVDHEDDRQVATWIEENYKTLDDKLKGLKLE
Ligand information
Ligand ID57K
InChIInChI=1S/C21H28N4O3/c1-14-9-15(10-16-11-22-23-17(14)16)18(26)24-7-5-21(6-8-24)12-25(13-21)19(27)28-20(2,3)4/h9-11H,5-8,12-13H2,1-4H3,(H,22,23)
InChIKeyYEEUURWABWXHDJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N3(C(c2cc(c1nncc1c2)C)=O)CCC4(CC3)CN(C4)C(OC(C)(C)C)=O
OpenEye OEToolkits 1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C
CACTVS 3.385Cc1cc(cc2cn[nH]c12)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C
FormulaC21 H28 N4 O3
Nametert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
ChEMBLCHEMBL3629705
DrugBank
ZINCZINC000263621261
PDB chain5ctc 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

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PDB5ctc Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R1954 L2025 E2026 G2029 I2033
Binding residue
(residue number reindexed from 1)		R462 L533 E534 G537 I541
Annotation score1
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:5ctc, PDBe:5ctc, PDBj:5ctc
PDBsum5ctc
PubMed26411795
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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