Structure of PDB 5ctb Chain B Binding Site BS01

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 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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PDB5ctb Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V1923 R1954 F1956 L2025 E2026 G2029 E2032
Binding residue
(residue number reindexed from 1)		V444 R475 F477 L546 E547 G550 E553
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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