Structure of PDB 3h0s Chain A Binding Site BS01

Receptor Information
>3h0s Chain A (length=693) 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
CRSVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGG
TQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDR
PVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVV
GRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSA
FKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALV
DYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQG
MVGIKFRREKLLDTMNRLDDKYRELRERELLPIYGQISLQFADLHDRSSR
MVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKI
ARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGLKLESFA
Ligand information
Ligand IDB38
InChIInChI=1S/C22H21N3O3/c1-14-5-6-19-17(11-14)18(26)12-22(28-19)7-9-25(10-8-22)21(27)16-4-2-3-15-13-23-24-20(15)16/h2-6,11,13H,7-10,12H2,1H3,(H,23,24)
InChIKeyIKCMGTBANLMNNP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4c5c(OC3(CCN(C(=O)c2cccc1cnnc12)CC3)C4)ccc(c5)C
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=O)CC3(O2)CCN(CC3)C(=O)c4cccc5c4[nH]nc5
CACTVS 3.341Cc1ccc2OC3(CCN(CC3)C(=O)c4cccc5cn[nH]c45)CC(=O)c2c1
FormulaC22 H21 N3 O3
Name1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one
ChEMBLCHEMBL1090121
DrugBank
ZINCZINC000049067414
PDB chain3h0s Chain A Residue 101 [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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PDB3h0s Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		V1923 R1954 F1956 L2025 E2026 Q2028 G2029
Binding residue
(residue number reindexed from 1)		V444 R475 F477 L546 E547 Q549 G550
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.20,IC50=634nM
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:3h0s, PDBe:3h0s, PDBj:3h0s
PDBsum3h0s
PubMed20219367
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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