Structure of PDB 1dbj Chain H Binding Site BS01

Receptor Information

>1dbj Chain H (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QIQLVQSGPELKKPGETVKISCKASGYAFTNYGVNWVKEAPGKELKWMGW
INIYTGEPTYVDDFKGRFAFSLETSASTAYLEINNLKNEDTATYFCTRGD
YVNWYFDVWGAGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKG
YFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVT
CNVAHPASSTKVDKKIVPR

Ligand information

Ligand ID

AE2

InChI

InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1

InChIKey

QGXBDMJGAMFCBF-BNSUEQOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
OpenEye OEToolkits 1.5.0	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
ACDLabs 10.04	O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC34C
CACTVS 3.341	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O

Formula

C19 H30 O2

Name

AETIOCHOLANOLONE

PDB chain

1dbj Chain H Residue 229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1dbj Molecular basis of crossreactivity and the limits of antibody-antigen complementarity.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	N35 W50 G95 W100
Binding residue (residue number reindexed from 1)	N35 W50 G99 W104
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.68,IC50=21nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1dbj, PDBe:1dbj, PDBj:1dbj
PDBsum	1dbj
PubMed	8413674
UniProt	P01868\|IGHG1_MOUSE Ig gamma-1 chain C region secreted form (Gene Name=Ighg1)

[Back to BioLiP]