Structure of PDB 3tv5 Chain B Binding Site BS01

Receptor Information
>3tv5 Chain B (length=690) Species: 559292 (Saccharomyces cerevisiae S288C) [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
TVEIKFRREKLLDTMNRLDDKYRELLADRERELLPIYGQISLQFADLHDR
SSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRL
EKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGL
Ligand information
Ligand IDRCP
InChIInChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
InChIKeyLDQKDRLEMKIYMC-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)N5CCCC(C5)C(=O)N6CCOCC6
CACTVS 3.341O=C([C@@H]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
ACDLabs 10.04O=C(N1CCOCC1)C6CCCN(C5CCN(C(=O)c4c2ccccc2cc3ccccc34)CC5)C6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)[N@]5CCC[C@H](C5)C(=O)N6CCOCC6
CACTVS 3.341O=C([CH]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
FormulaC30 H35 N3 O3
Name(3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE
ChEMBLCHEMBL208943
DrugBank
ZINCZINC000003962830
PDB chain3tv5 Chain B Residue 1 [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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PDB3tv5 Structure-guided Inhibitor Design for Human Acetyl-coenzyme A Carboxylase by Interspecies Active Site Conversion.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V1923 R1954 F1956 S1957 G1958 E2026 E2028 G2029 E2032
Binding residue
(residue number reindexed from 1)		V444 R475 F477 S478 G479 E547 E549 G550 E553
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.32,Kd=4.8uM
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:3tv5, PDBe:3tv5, PDBj:3tv5
PDBsum3tv5
PubMed21953464
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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