Structure of PDB 3kmn Chain A Binding Site BS01

Receptor Information

>3kmn Chain A (length=209) Species: 9606 (Homo sapiens)

PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASSLYG
QLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLR
CKYISLIVTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISF
ADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVN
LPINGNGKQ

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3kmn Chain A Residue 210

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kmn Diuretic drug binding to human glutathione transferase P1-1: potential role of CYS101 revealed in the double mutant C47S/Y108V
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G77 Q147
• Binding residue (residue number reindexed from 1): G77 Q147
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y7 R13
• Catalytic site (residue number reindexed from 1): Y7 R13
• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0004602 glutathione peroxidase activity
• GO:0005504 fatty acid binding
• GO:0005515 protein binding
• GO:0008432 JUN kinase binding
• GO:0016740 transferase activity
• GO:0019207 kinase regulator activity
• GO:0035730 S-nitrosoglutathione binding
• GO:0035731 dinitrosyl-iron complex binding
• GO:0070026 nitric oxide binding

Biological Process

• GO:0000302 response to reactive oxygen species
• GO:0002674 negative regulation of acute inflammatory response
• GO:0006469 negative regulation of protein kinase activity
• GO:0006629 lipid metabolic process
• GO:0006693 prostaglandin metabolic process
• GO:0006749 glutathione metabolic process
• GO:0006805 xenobiotic metabolic process
• GO:0007417 central nervous system development
• GO:0009890 negative regulation of biosynthetic process
• GO:0010804 negative regulation of tumor necrosis factor-mediated signaling pathway
• GO:0032691 negative regulation of interleukin-1 beta production
• GO:0032720 negative regulation of tumor necrosis factor production
• GO:0032872 regulation of stress-activated MAPK cascade
• GO:0032873 negative regulation of stress-activated MAPK cascade
• GO:0032930 positive regulation of superoxide anion generation
• GO:0035726 common myeloid progenitor cell proliferation
• GO:0035732 nitric oxide storage
• GO:0043066 negative regulation of apoptotic process
• GO:0043124 negative regulation of canonical NF-kappaB signal transduction
• GO:0043407 negative regulation of MAP kinase activity
• GO:0043409 negative regulation of MAPK cascade
• GO:0043508 negative regulation of JUN kinase activity
• GO:0043651 linoleic acid metabolic process
• GO:0048147 negative regulation of fibroblast proliferation
• GO:0051122 hepoxilin biosynthetic process
• GO:0051771 negative regulation of nitric-oxide synthase biosynthetic process
• GO:0070372 regulation of ERK1 and ERK2 cascade
• GO:0070373 negative regulation of ERK1 and ERK2 cascade
• GO:0070664 negative regulation of leukocyte proliferation
• GO:0071222 cellular response to lipopolysaccharide
• GO:0071638 negative regulation of monocyte chemotactic protein-1 production
• GO:0098869 cellular oxidant detoxification
• GO:1901687 glutathione derivative biosynthetic process
• GO:2001237 negative regulation of extrinsic apoptotic signaling pathway

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0005634 nucleus
• GO:0005737 cytoplasm
• GO:0005739 mitochondrion
• GO:0005829 cytosol
• GO:0031982 vesicle
• GO:0034774 secretory granule lumen
• GO:0070062 extracellular exosome
• GO:0097057 TRAF2-GSTP1 complex
• GO:1904813 ficolin-1-rich granule lumen

External links

• PDB: RCSB:3kmn, PDBe:3kmn, PDBj:3kmn
• PDBsum: 3kmn
• UniProt: P09211|GSTP1_HUMAN Glutathione S-transferase P (Gene Name=GSTP1)