Structure of PDB 1ngw Chain B Binding Site BS01

Receptor Information
>1ngw Chain B (length=216) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLLESGAELVKPGASVKLSCKASGYTFTSYWMHWVKQRPGRGLEWIGM
IDPNSGGTKYNEKFKSKATLTVDKPSNTAYMQLSSLTSEDSAVYYCTRRD
MDYWGAGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEP
VTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVN
HKPSNTKVDKKIVPKS
Ligand information
Ligand IDMMP
InChIInChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-
InChIKeyYNWHQWMCLCANDI-YIYRCNGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1c(C)c2cc3n(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3CC
ACDLabs 10.04O=C(O)CCc3c(c4cc1nc(C(=C1CC)C)cc5n(c(cc2nc(C(=C2C)CCC(=O)O)cc3n4)c(c5CC)C)C)C
OpenEye OEToolkits 1.5.0CCc1c(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1n2C)C(=C5CC)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
OpenEye OEToolkits 1.5.0CCc1c(c2cc3nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c1n2C)/C(=C5CC)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
FormulaC35 H40 N4 O4
NameN-METHYLMESOPORPHYRIN
ChEMBL
DrugBank
ZINC
PDB chain1ngw Chain B Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ngw Structural evidence for substrate strain in antibody catalysis
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R99 D100 M101
Binding residue
(residue number reindexed from 1)		R99 D100 M101
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0002250 adaptive immune response
Cellular Component
GO:0005576 extracellular region
GO:0019814 immunoglobulin complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ngw, PDBe:1ngw, PDBj:1ngw
PDBsum1ngw
PubMed12552112
UniProtP06328|HVM49_MOUSE Ig heavy chain V region 1-72 (Gene Name=Ighv1-72)

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