Structure of PDB 5cte Chain C Binding Site BS02

Receptor Information
>5cte Chain C (length=721) Species: 4932 (Saccharomyces cerevisiae) [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
QVASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGNAIDG
LSEVIKMLSTDDKEKLLKTLK
Ligand information
Ligand ID57L
InChIInChI=1S/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyZOGULHIZBGRKQX-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN(C4C)C(=O)OCC(C)(C)C
CACTVS 3.385C[C@@H]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C
ACDLabs 12.01N1(CCC2(CC1)C(C)N(CC2)C(=O)OCC(C)(C)C)C(c3cc(c4c(c3)cnn4)C)=O
OpenEye OEToolkits 1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN([C@H]4C)C(=O)OCC(C)(C)C
CACTVS 3.385C[CH]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C
FormulaC24 H34 N4 O3
Name2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
ChEMBLCHEMBL3629719
DrugBank
ZINCZINC000263621349
PDB chain5cte 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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PDB5cte Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		R1954 G1955 F1956 S1957 G1958 L2025 E2026 G2029 E2032
Binding residue
(residue number reindexed from 1)		R463 G464 F465 S466 G467 L534 E535 G538 E541
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,IC50=0.016uM
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:5cte, PDBe:5cte, PDBj:5cte
PDBsum5cte
PubMed26411795
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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