Structure of PDB 1a3l Chain H Binding Site BS01

Receptor Information

>1a3l Chain H (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EVQLEESGPELVRPGTSVKISCKASGYTFTNYWLGWVKQRPGHGFEWIGD
IYPGGVYTTNNEKFRGKAILTADTSSSTAYMQLSSLTSEDSAVYFCARAG
GYYTGGDYWGQGTSVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKG
YFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVT
CNVAHPASSTKVDKKIVP

Ligand information

Ligand ID

CFC

InChI

InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);

InChIKey

QUKRDAUIFVLNSE-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)C(=O)C12C3[Fe]1456789(C3C4C52)C1C6C7C8(C91)C(=O)O
OpenEye OEToolkits 1.5.0	CN(C)C(=O)C12[C@@H]3[Fe]1456789([C@@H]3[C@H]4[C@H]52)[C@H]1[C@@H]6[C@@H]7C8([C@@H]91)C(=O)O
CACTVS 3.341	[Fe]\|1\|2\|3\|4\|5\|6\|7\|8(\|[CH]9[CH]\|1[CH]\|2[C]\|3([CH]\|49)C(O)=O)\|[CH]%10[CH]\|5[CH]\|6[C]\|7([CH]\|8%10)C(=O)N(C)C

Formula

C14 H15 Fe N O3

Name

1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE

ChEMBL

DrugBank

ZINC

PDB chain

1a3l Chain L Residue 213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1a3l An antibody exo Diels-Alderase inhibitor complex at 1.95 angstrom resolution.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	G35 V37 W47 D50
Binding residue (residue number reindexed from 1)	G35 V37 W47 D50
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1a3l, PDBe:1a3l, PDBj:1a3l
PDBsum	1a3l
PubMed	9506943
UniProt	P01869\|IGH1M_MOUSE Ig gamma-1 chain C region, membrane-bound form (Gene Name=Ighg1)

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