Structure of PDB 5ctc Chain B Binding Site BS01

Receptor Information
>5ctc Chain B (length=687) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADV
KLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGR
QFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIG
MAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERT
VINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTC
RSVGIGAYLVRLGQRAIQVEGQPIILTGASALNKVLGREVYTSNLQLGGT
QIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRP
VDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVG
RARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQQAGQVWFPNSAF
KTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVD
YKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPEGT
VEIKFRREKLLDTMNRLDDKYRELLADRERELLPIYGQISLQFADLHDRS
SRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVASRLEKI
ARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGL
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 B 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 E2032
Binding residue
(residue number reindexed from 1)		R474 L545 E546 G549 E552
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.35,IC50=0.45uM
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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