Structure of PDB 5ctb Chain B Binding Site BS02

Receptor Information
>5ctb Chain B (length=673) Species: 4932 (Saccharomyces cerevisiae) [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
TVEIKFRREKLLDTMNERELLPIYGQISLQFADLHDRSSRMVAKGVISKE
LEWTEARRFFFWRLRRRLNEEYLIKRLSHASRLEKIARIRSWYPASVDHE
DDRQVATWIEENYKTLDDKLKGL
Ligand information
Ligand ID57J
InChIInChI=1S/C24H25N3O3/c1-14-9-19-20(28)12-24(30-21(19)10-15(14)2)4-6-27(7-5-24)23(29)17-8-16(3)22-18(11-17)13-25-26-22/h8-11,13H,4-7,12H2,1-3H3,(H,25,26)
InChIKeyPQQBCUZITMWICX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N1(CCC2(CC1)Oc3cc(C)c(cc3C(=O)C2)C)C(c4cc(c5c(c4)cnn5)C)=O
OpenEye OEToolkits 1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CC(=O)c5cc(c(cc5O4)C)C
CACTVS 3.385Cc1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c4)CC(=O)c2cc1C
FormulaC24 H25 N3 O3
Name6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
ChEMBLCHEMBL1091588
DrugBank
ZINCZINC000049087702
PDB chain5ctb 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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PDB5ctb Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A1761 L1762 K1764
Binding residue
(residue number reindexed from 1)		A282 L283 K285
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.64,IC50=23nM
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:5ctb, PDBe:5ctb, PDBj:5ctb
PDBsum5ctb
PubMed26411795
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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