Structure of PDB 1w2x Chain B Binding Site BS02

Receptor Information
>1w2x Chain B (length=675) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVK
LTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQ
FVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGM
AEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTV
INGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCR
SVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQ
IMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPV
DFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGR
ARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFK
TAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDY
KQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMV
GIKFRREKLLDTMNRLELLPIYGQISLQFADLHDRSSRMVAKGVISKELE
WTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVD
HEDDRQVATWIEENYKTLDDKLKGL
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 chain1w2x Chain C Residue 3000 [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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PDB1w2x Crystal Structure of the Carboxyltransferase Domain of Acetyl-Coenzyme a Carboxylase in Complex with Cp-640186
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R1954 G1958 L2025 E2026 G2029
Binding residue
(residue number reindexed from 1)		R473 G477 L544 E545 G548
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.14,Kd=7.2uM
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:1w2x, PDBe:1w2x, PDBj:1w2x
PDBsum1w2x
PubMed15341732
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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