Structure of PDB 1cf8 Chain L Binding Site BS01

Receptor Information
>1cf8 Chain L (length=215) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIVLTQSPTIMSVSPGEKVTLTCSASSSVSSNYVYWYQQKPGSSPKVWIY
STSNLASGVPARFSGSGSGTSYSLTISSMEAEDAASYFCLQWSSFPYTFG
GGTKLELKRADVAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWK
IDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHK
TSTSPIVKSFNRNEC
Ligand information
Ligand IDHAZ
InChIInChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1
InChIKeyVFIZFTGABDUGCF-UPVHCHBVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC[N+](C1CCC3(C2O3)C)(CC(=O)Nc4ccc(cc4)NC(=O)CCCC(=O)O)[O-]
OpenEye OEToolkits 1.5.0C[C@]12CCC[N@@+]([C@@H]1CCC3([C@H]2O3)C)(CC(=O)Nc4ccc(cc4)NC(=O)CCCC(=O)O)[O-]
ACDLabs 10.04O=C(O)CCCC(=O)Nc1ccc(cc1)NC(=O)C[N+]2([O-])C3C(CCC2)(C4OC4(CC3)C)C
CACTVS 3.341C[C]12CC[CH]3[C](C)(CCC[N+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[CH]1O2
CACTVS 3.341C[C@@]12CC[C@@H]3[C@](C)(CCC[N@+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4)[C@@H]1O2
FormulaC24 H33 N3 O6
Name4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID
ChEMBL
DrugBankDB07882
ZINCZINC000261527199
PDB chain1cf8 Chain H Residue 800 [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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PDB1cf8 Convergence of Catalytic Antibody and Terpene Cyclase Mechanisms: Polyene Cyclization Directed by Carbocation-pi Interactions
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y36 L89 W91 Y96
Binding residue
(residue number reindexed from 1)		Y37 L90 W92 Y97
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0030183 B cell differentiation
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1cf8, PDBe:1cf8, PDBj:1cf8
PDBsum1cf8
PubMed
UniProtP01837|IGKC_MOUSE Immunoglobulin kappa constant (Gene Name=Igkc)

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