Structure of PDB 3e7a Chain B Binding Site BS03

Receptor Information

>3e7a Chain B (length=293) Species: 9606 (Homo sapiens)

LNLDSIIGRLLEVQGSRPGKNVQLTENEIRGLCLKSREIFLSQPILLELE
APLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICL
LLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCF
NCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLW
SDPDKDVQGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYE
FFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPA

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 3e7a Chain B Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3e7a Crystal structures of protein phosphatase-1 bound to nodularin-R and tautomycin: a novel scaffold for structure-based drug design of serine/threonine phosphatase inhibitors
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): D92 N124 H173 H248
• Binding residue (residue number reindexed from 1): D86 N118 H167 H242
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D64 H66 D92 D95 R96 N124 H125 H173 R221 H248
• Catalytic site (residue number reindexed from 1): D58 H60 D86 D89 R90 N118 H119 H167 R215 H242
• Enzyme Commision number: 3.1.3.16: protein-serine/threonine phosphatase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:3e7a, PDBe:3e7a, PDBj:3e7a
• PDBsum: 3e7a
• PubMed: 18992256
• UniProt: P62136|PP1A_HUMAN Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (Gene Name=PPP1CA)