4NBN
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0002218 | biological_process | activation of innate immune response |
| A | 0004175 | molecular_function | endopeptidase activity |
| A | 0004197 | molecular_function | cysteine-type endopeptidase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005634 | cellular_component | nucleus |
| A | 0005654 | cellular_component | nucleoplasm |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0006508 | biological_process | proteolysis |
| A | 0006915 | biological_process | apoptotic process |
| A | 0008233 | molecular_function | peptidase activity |
| A | 0008234 | molecular_function | cysteine-type peptidase activity |
| A | 0016540 | biological_process | protein autoprocessing |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0030855 | biological_process | epithelial cell differentiation |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0043065 | biological_process | positive regulation of apoptotic process |
| A | 0043067 | biological_process | regulation of programmed cell death |
| A | 0043525 | biological_process | positive regulation of neuron apoptotic process |
| A | 0051604 | biological_process | protein maturation |
| A | 0060545 | biological_process | positive regulation of necroptotic process |
| A | 0070269 | biological_process | pyroptotic inflammatory response |
| A | 0072332 | biological_process | intrinsic apoptotic signaling pathway by p53 class mediator |
| A | 0072734 | biological_process | cellular response to staurosporine |
| A | 0090200 | biological_process | positive regulation of release of cytochrome c from mitochondria |
| A | 0097284 | biological_process | hepatocyte apoptotic process |
| B | 0002218 | biological_process | activation of innate immune response |
| B | 0004175 | molecular_function | endopeptidase activity |
| B | 0004197 | molecular_function | cysteine-type endopeptidase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005634 | cellular_component | nucleus |
| B | 0005654 | cellular_component | nucleoplasm |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0006508 | biological_process | proteolysis |
| B | 0006915 | biological_process | apoptotic process |
| B | 0008233 | molecular_function | peptidase activity |
| B | 0008234 | molecular_function | cysteine-type peptidase activity |
| B | 0016540 | biological_process | protein autoprocessing |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0030855 | biological_process | epithelial cell differentiation |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0043065 | biological_process | positive regulation of apoptotic process |
| B | 0043067 | biological_process | regulation of programmed cell death |
| B | 0043525 | biological_process | positive regulation of neuron apoptotic process |
| B | 0051604 | biological_process | protein maturation |
| B | 0060545 | biological_process | positive regulation of necroptotic process |
| B | 0070269 | biological_process | pyroptotic inflammatory response |
| B | 0072332 | biological_process | intrinsic apoptotic signaling pathway by p53 class mediator |
| B | 0072734 | biological_process | cellular response to staurosporine |
| B | 0090200 | biological_process | positive regulation of release of cytochrome c from mitochondria |
| B | 0097284 | biological_process | hepatocyte apoptotic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE PO4 A 401 |
| Chain | Residue |
| A | HIS149 |
| A | SER150 |
| A | HOH548 |
| B | LYS92 |
| B | GLU95 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 A 402 |
| Chain | Residue |
| A | GLU221 |
| A | ASN224 |
| A | GLN230 |
| A | ARG259 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 A 403 |
| Chain | Residue |
| A | HIS41 |
| A | HOH524 |
| A | HOH568 |
| B | ASN89 |
| site_id | AC4 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 A 404 |
| Chain | Residue |
| A | ARG64 |
| A | SER120 |
| A | HIS121 |
| A | GLN161 |
| A | ALA162 |
| A | ALA163 |
| A | ASP193 |
| A | ARG220 |
| A | HOH529 |
| site_id | AC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE PO4 A 405 |
| Chain | Residue |
| A | LYS144 |
| A | GLY145 |
| A | ALA204 |
| A | PHE206 |
| A | HOH645 |
| B | TYR216 |
| B | LYS273 |
| site_id | AC6 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 2J7 B 401 |
| Chain | Residue |
| A | VAL197 |
| A | TYR198 |
| A | THR199 |
| A | LEU200 |
| A | PRO201 |
| A | GLU214 |
| B | VAL197 |
| B | TYR198 |
| B | THR199 |
| B | LEU200 |
| B | PRO201 |
| B | GLU214 |
| B | HOH562 |
| site_id | AC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 B 402 |
| Chain | Residue |
| A | ARG164 |
| A | GLY165 |
| A | GLN167 |
| B | ARG164 |
| B | ALA194 |
| B | HOH548 |
| B | HOH626 |
| B | HOH629 |
| B | HOH636 |
| site_id | AC8 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 B 403 |
| Chain | Residue |
| B | ARG64 |
| B | SER120 |
| B | HIS121 |
| B | GLN161 |
| B | ALA162 |
| B | ALA163 |
| B | ASP193 |
| B | ARG220 |
| B | HOH552 |
| site_id | AC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 B 404 |
| Chain | Residue |
| B | HIS41 |
| B | HOH540 |
| B | HOH627 |
| site_id | BC1 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE PO4 B 405 |
| Chain | Residue |
| A | TYR216 |
| A | LYS273 |
| B | HIS58 |
| B | LYS144 |
| B | GLY145 |
| B | ASP146 |
| B | GLY203 |
| B | ALA204 |
| B | PHE206 |
| B | HOH619 |
| B | HOH643 |
Functional Information from PROSITE/UniProt
| site_id | PS01121 |
| Number of Residues | 15 |
| Details | CASPASE_HIS Caspase family histidine active site. HadadCfvCvFLSHG |
| Chain | Residue | Details |
| A | HIS108-GLY122 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: ACT_SITE => ECO:0000269|PubMed:30420425 |
| Chain | Residue | Details |
| A | HIS121 | |
| B | HIS121 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | ACT_SITE: ACT_SITE => ECO:0000269|PubMed:16123779, ECO:0000269|PubMed:19133298, ECO:0000269|PubMed:19694615, ECO:0000269|PubMed:20890311, ECO:0000269|PubMed:28864531, ECO:0000269|PubMed:30420425 |
| Chain | Residue | Details |
| A | ALA163 | |
| B | ALA163 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:O08738 |
| Chain | Residue | Details |
| A | SER79 | |
| B | SER79 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine; by NUAK1 and AMPK => ECO:0000269|PubMed:15273717, ECO:0000269|PubMed:22483120, ECO:0000269|PubMed:32029622 |
| Chain | Residue | Details |
| A | SER257 | |
| B | SER257 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | LIPID: S-palmitoyl cysteine => ECO:0000269|PubMed:27911442 |
| Chain | Residue | Details |
| A | CYS264 | |
| A | CYS277 | |
| B | CYS264 | |
| B | CYS277 |
