6X4M
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000413 | biological_process | protein peptidyl-prolyl isomerization |
| A | 0001933 | biological_process | negative regulation of protein phosphorylation |
| A | 0001934 | biological_process | positive regulation of protein phosphorylation |
| A | 0003723 | molecular_function | RNA binding |
| A | 0003755 | molecular_function | peptidyl-prolyl cis-trans isomerase activity |
| A | 0005178 | molecular_function | integrin binding |
| A | 0005515 | molecular_function | protein binding |
| A | 0005576 | cellular_component | extracellular region |
| A | 0005615 | cellular_component | extracellular space |
| A | 0005634 | cellular_component | nucleus |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0005925 | cellular_component | focal adhesion |
| A | 0006357 | biological_process | regulation of transcription by RNA polymerase II |
| A | 0006457 | biological_process | protein folding |
| A | 0006469 | biological_process | negative regulation of protein kinase activity |
| A | 0006915 | biological_process | apoptotic process |
| A | 0016018 | molecular_function | cyclosporin A binding |
| A | 0016020 | cellular_component | membrane |
| A | 0019076 | biological_process | viral release from host cell |
| A | 0030168 | biological_process | platelet activation |
| A | 0030182 | biological_process | neuron differentiation |
| A | 0030593 | biological_process | neutrophil chemotaxis |
| A | 0030595 | biological_process | leukocyte chemotaxis |
| A | 0031982 | cellular_component | vesicle |
| A | 0032148 | biological_process | activation of protein kinase B activity |
| A | 0032873 | biological_process | negative regulation of stress-activated MAPK cascade |
| A | 0032991 | cellular_component | protein-containing complex |
| A | 0034389 | biological_process | lipid droplet organization |
| A | 0034599 | biological_process | cellular response to oxidative stress |
| A | 0034774 | cellular_component | secretory granule lumen |
| A | 0042118 | biological_process | endothelial cell activation |
| A | 0043410 | biological_process | positive regulation of MAPK cascade |
| A | 0045069 | biological_process | regulation of viral genome replication |
| A | 0045070 | biological_process | positive regulation of viral genome replication |
| A | 0046790 | molecular_function | virion binding |
| A | 0050714 | biological_process | positive regulation of protein secretion |
| A | 0051082 | molecular_function | unfolded protein binding |
| A | 0051092 | biological_process | positive regulation of NF-kappaB transcription factor activity |
| A | 0060352 | biological_process | cell adhesion molecule production |
| A | 0061944 | biological_process | negative regulation of protein K48-linked ubiquitination |
| A | 0070062 | cellular_component | extracellular exosome |
| A | 0070527 | biological_process | platelet aggregation |
| A | 0140839 | molecular_function | RNA polymerase II CTD heptapeptide repeat P3 isomerase activity |
| A | 0140840 | molecular_function | RNA polymerase II CTD heptapeptide repeat P6 isomerase activity |
| A | 1902176 | biological_process | negative regulation of oxidative stress-induced intrinsic apoptotic signaling pathway |
| A | 1903901 | biological_process | negative regulation of viral life cycle |
| A | 1904399 | molecular_function | heparan sulfate binding |
| A | 1904813 | cellular_component | ficolin-1-rich granule lumen |
| A | 2001233 | biological_process | regulation of apoptotic signaling pathway |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 20 |
| Details | binding site for residue UMM A 400 |
| Chain | Residue |
| A | ARG55 |
| A | ALA101 |
| A | ASN102 |
| A | ALA103 |
| A | GLN111 |
| A | PHE113 |
| A | HIS126 |
| A | HOH515 |
| A | HOH530 |
| A | HOH535 |
| A | HOH630 |
| A | ILE57 |
| A | HOH666 |
| A | PHE60 |
| A | GLN63 |
| A | GLY72 |
| A | ASP85 |
| A | GLU86 |
| A | ASN87 |
| A | PHE88 |
Functional Information from PROSITE/UniProt
| site_id | PS00170 |
| Number of Residues | 18 |
| Details | CSA_PPIASE_1 Cyclophilin-type peptidyl-prolyl cis-trans isomerase signature. YkgScFHRIIpgFMcQGG |
| Chain | Residue | Details |
| A | TYR48-GLY65 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1 |
| Details | MOD_RES: N-acetylmethionine => ECO:0007744|PubMed:19413330, ECO:0007744|PubMed:22223895, ECO:0007744|PubMed:22814378, ECO:0007744|PubMed:25944712 |
| Chain | Residue | Details |
| A | MET1 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | MOD_RES: N-acetylvaline; partial; in Peptidyl-prolyl cis-trans isomerase A, N-terminally processed => ECO:0000269|PubMed:25489052, ECO:0000269|Ref.12, ECO:0007744|PubMed:19413330, ECO:0007744|PubMed:25944712 |
| Chain | Residue | Details |
| A | VAL2 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | MOD_RES: N6-acetyllysine; alternate => ECO:0007744|PubMed:19608861 |
| Chain | Residue | Details |
| A | LYS28 | |
| A | LYS82 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 3 |
| Details | MOD_RES: N6-acetyllysine => ECO:0007744|PubMed:19608861 |
| Chain | Residue | Details |
| A | LYS44 | |
| A | LYS76 | |
| A | LYS131 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163 |
| Chain | Residue | Details |
| A | SER77 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphothreonine => ECO:0007744|PubMed:20068231 |
| Chain | Residue | Details |
| A | THR93 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 1 |
| Details | MOD_RES: N6-acetyllysine => ECO:0000269|PubMed:20364129, ECO:0000269|PubMed:25678563, ECO:0007744|PubMed:19608861 |
| Chain | Residue | Details |
| A | LYS125 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 1 |
| Details | MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:P17742 |
| Chain | Residue | Details |
| A | LYS133 |
| site_id | SWS_FT_FI9 |
| Number of Residues | 1 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255 |
| Chain | Residue | Details |
| A | ASN108 |
| site_id | SWS_FT_FI10 |
| Number of Residues | 1 |
| Details | CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin); alternate |
| Chain | Residue | Details |
| A | LYS28 |
| site_id | SWS_FT_FI11 |
| Number of Residues | 2 |
| Details | CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate => ECO:0007744|PubMed:28112733 |
| Chain | Residue | Details |
| A | LYS82 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 7 |
| Details | M-CSA 189 |
| Chain | Residue | Details |
| A | ARG55 | electrostatic stabiliser, hydrogen bond donor, steric role |
| A | PHE60 | polar/non-polar interaction, steric role |
| A | GLN63 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor |
| A | ASN102 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor |
| A | PHE113 | polar/non-polar interaction, steric role |
| A | LEU122 | polar/non-polar interaction, steric role |
| A | HIS126 | polar/non-polar interaction, steric role |
