1XH5
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000287 | molecular_function | magnesium ion binding |
| A | 0001669 | cellular_component | acrosomal vesicle |
| A | 0001707 | biological_process | mesoderm formation |
| A | 0001843 | biological_process | neural tube closure |
| A | 0004672 | molecular_function | protein kinase activity |
| A | 0004674 | molecular_function | protein serine/threonine kinase activity |
| A | 0004691 | molecular_function | cAMP-dependent protein kinase activity |
| A | 0004712 | molecular_function | protein serine/threonine/tyrosine kinase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005524 | molecular_function | ATP binding |
| A | 0005634 | cellular_component | nucleus |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005739 | cellular_component | mitochondrion |
| A | 0005813 | cellular_component | centrosome |
| A | 0005829 | cellular_component | cytosol |
| A | 0005886 | cellular_component | plasma membrane |
| A | 0005930 | cellular_component | axoneme |
| A | 0005952 | cellular_component | cAMP-dependent protein kinase complex |
| A | 0006397 | biological_process | mRNA processing |
| A | 0006468 | biological_process | protein phosphorylation |
| A | 0006611 | biological_process | protein export from nucleus |
| A | 0007165 | biological_process | signal transduction |
| A | 0007189 | biological_process | adenylate cyclase-activating G protein-coupled receptor signaling pathway |
| A | 0007193 | biological_process | adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway |
| A | 0016607 | cellular_component | nuclear speck |
| A | 0018105 | biological_process | peptidyl-serine phosphorylation |
| A | 0019901 | molecular_function | protein kinase binding |
| A | 0019904 | molecular_function | protein domain specific binding |
| A | 0030145 | molecular_function | manganese ion binding |
| A | 0031594 | cellular_component | neuromuscular junction |
| A | 0031625 | molecular_function | ubiquitin protein ligase binding |
| A | 0032024 | biological_process | positive regulation of insulin secretion |
| A | 0034237 | molecular_function | protein kinase A regulatory subunit binding |
| A | 0034605 | biological_process | cellular response to heat |
| A | 0036126 | cellular_component | sperm flagellum |
| A | 0044853 | cellular_component | plasma membrane raft |
| A | 0045542 | biological_process | positive regulation of cholesterol biosynthetic process |
| A | 0045667 | biological_process | regulation of osteoblast differentiation |
| A | 0045722 | biological_process | positive regulation of gluconeogenesis |
| A | 0045879 | biological_process | negative regulation of smoothened signaling pathway |
| A | 0046827 | biological_process | positive regulation of protein export from nucleus |
| A | 0048240 | biological_process | sperm capacitation |
| A | 0048471 | cellular_component | perinuclear region of cytoplasm |
| A | 0050804 | biological_process | modulation of chemical synaptic transmission |
| A | 0051726 | biological_process | regulation of cell cycle |
| A | 0061136 | biological_process | regulation of proteasomal protein catabolic process |
| A | 0070417 | biological_process | cellular response to cold |
| A | 0070613 | biological_process | regulation of protein processing |
| A | 0071333 | biological_process | cellular response to glucose stimulus |
| A | 0071374 | biological_process | cellular response to parathyroid hormone stimulus |
| A | 0071377 | biological_process | cellular response to glucagon stimulus |
| A | 0097546 | cellular_component | ciliary base |
| A | 0098794 | cellular_component | postsynapse |
| A | 0098978 | cellular_component | glutamatergic synapse |
| A | 0099170 | biological_process | postsynaptic modulation of chemical synaptic transmission |
| A | 0106310 | molecular_function | protein serine kinase activity |
| A | 1904262 | biological_process | negative regulation of TORC1 signaling |
| A | 1904539 | biological_process | negative regulation of glycolytic process through fructose-6-phosphate |
| A | 1990044 | biological_process | protein localization to lipid droplet |
| A | 2000810 | biological_process | regulation of bicellular tight junction assembly |
| B | 0004862 | molecular_function | cAMP-dependent protein kinase inhibitor activity |
| B | 0006469 | biological_process | negative regulation of protein kinase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 28 |
| Details | BINDING SITE FOR RESIDUE R68 A 1001 |
| Chain | Residue |
| A | GLY50 |
| A | LEU82 |
| A | GLN84 |
| A | GLU121 |
| A | VAL123 |
| A | GLU127 |
| A | GLU170 |
| A | ASN171 |
| A | LEU173 |
| A | THR183 |
| A | ASP184 |
| A | THR51 |
| A | PHE327 |
| A | HOH1014 |
| A | HOH1033 |
| A | HOH1102 |
| A | HOH1130 |
| A | HOH1190 |
| A | HOH1191 |
| B | ALA21 |
| B | HIS23 |
| A | GLY52 |
| A | SER53 |
| A | PHE54 |
| A | GLY55 |
| A | VAL57 |
| A | ALA70 |
| A | LYS72 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE BU3 A 901 |
| Chain | Residue |
| A | PHE54 |
| A | GLY55 |
| A | ARG56 |
| A | ASN115 |
| A | ILE335 |
| A | HOH1153 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE BU3 B 902 |
| Chain | Residue |
| B | GLY14 |
| B | ARG15 |
| B | THR16 |
| B | GLY17 |
| B | ARG18 |
| B | ARG19 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE BU3 A 903 |
| Chain | Residue |
| A | PRO141 |
| A | ARG144 |
| A | THR299 |
| A | THR300 |
Functional Information from PROSITE/UniProt
| site_id | PS00107 |
| Number of Residues | 24 |
| Details | PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. LGTGSFGRVMlVkhmetgnh..........YAMK |
| Chain | Residue | Details |
| A | LEU49-LYS72 |
| site_id | PS00108 |
| Number of Residues | 13 |
| Details | PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. LiYrDLKpeNLLI |
| Chain | Residue | Details |
| A | LEU162-ILE174 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 3 |
| Details | SITE: Important for inhibition => ECO:0000250 |
| Chain | Residue | Details |
| B | THR16 | |
| B | ARG19 | |
| B | ASN20 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | GLY50 | |
| A | ILE73 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159 |
| Chain | Residue | Details |
| A | TYR122 | |
| A | PRO169 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 1 |
| Details | MOD_RES: Deamidated asparagine; partial => ECO:0000269|PubMed:10684253, ECO:0000269|PubMed:11152138, ECO:0000269|PubMed:9521123 |
| Chain | Residue | Details |
| A | ALA3 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphoserine; by autocatalysis => ECO:0000250|UniProtKB:P05132 |
| Chain | Residue | Details |
| A | GLU11 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphothreonine => ECO:0000250|UniProtKB:P17612 |
| Chain | Residue | Details |
| A | LEU49 | |
| A | TRP196 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:P05132 |
| Chain | Residue | Details |
| A | GLU140 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphothreonine; by PDPK1 => ECO:0000269|PubMed:6262777 |
| Chain | Residue | Details |
| A | LEU198 |
| site_id | SWS_FT_FI9 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphotyrosine => ECO:0000250|UniProtKB:P05132 |
| Chain | Residue | Details |
| A | GLU331 |
| site_id | SWS_FT_FI10 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphoserine => ECO:0000269|PubMed:6262777 |
| Chain | Residue | Details |
| A | ILE339 |
| site_id | SWS_FT_FI11 |
| Number of Residues | 1 |
| Details | LIPID: N-myristoyl glycine => ECO:0000269|PubMed:6262777 |
| Chain | Residue | Details |
| A | ASN2 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1ir3 |
| Chain | Residue | Details |
| A | GLU170 | |
| A | ASP166 |
| site_id | CSA2 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1ir3 |
| Chain | Residue | Details |
| A | ASP166 | |
| A | LYS168 |
| site_id | CSA3 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1ir3 |
| Chain | Residue | Details |
| A | THR201 | |
| A | ASP166 | |
| A | LYS168 |
| site_id | CSA4 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1ir3 |
| Chain | Residue | Details |
| A | ASP166 | |
| A | ASN171 | |
| A | LYS168 |
| site_id | MCSA1 |
| Number of Residues | 5 |
| Details | M-CSA 757 |
| Chain | Residue | Details |
| A | LEU167 | activator, proton acceptor, proton donor |
| A | PRO169 | electrostatic stabiliser, polar interaction |
| A | LEU172 | metal ligand |
| A | PHE185 | metal ligand |
| A | PRO202 | electrostatic stabiliser, polar interaction |
