4QTB
Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000165 | biological_process | MAPK cascade |
| A | 0000166 | molecular_function | nucleotide binding |
| A | 0001784 | molecular_function | phosphotyrosine residue binding |
| A | 0002841 | biological_process | negative regulation of T cell mediated immune response to tumor cell |
| A | 0004672 | molecular_function | protein kinase activity |
| A | 0004674 | molecular_function | protein serine/threonine kinase activity |
| A | 0004707 | molecular_function | MAP kinase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005524 | molecular_function | ATP binding |
| A | 0005634 | cellular_component | nucleus |
| A | 0005635 | cellular_component | nuclear envelope |
| A | 0005654 | cellular_component | nucleoplasm |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005739 | cellular_component | mitochondrion |
| A | 0005769 | cellular_component | early endosome |
| A | 0005770 | cellular_component | late endosome |
| A | 0005788 | cellular_component | endoplasmic reticulum lumen |
| A | 0005794 | cellular_component | Golgi apparatus |
| A | 0005829 | cellular_component | cytosol |
| A | 0005856 | cellular_component | cytoskeleton |
| A | 0005886 | cellular_component | plasma membrane |
| A | 0005901 | cellular_component | caveola |
| A | 0005925 | cellular_component | focal adhesion |
| A | 0006468 | biological_process | protein phosphorylation |
| A | 0006915 | biological_process | apoptotic process |
| A | 0007166 | biological_process | cell surface receptor signaling pathway |
| A | 0007173 | biological_process | epidermal growth factor receptor signaling pathway |
| A | 0008286 | biological_process | insulin receptor signaling pathway |
| A | 0010468 | biological_process | regulation of gene expression |
| A | 0010759 | biological_process | positive regulation of macrophage chemotaxis |
| A | 0014044 | biological_process | Schwann cell development |
| A | 0016301 | molecular_function | kinase activity |
| A | 0016310 | biological_process | phosphorylation |
| A | 0016740 | molecular_function | transferase activity |
| A | 0019233 | biological_process | sensory perception of pain |
| A | 0019902 | molecular_function | phosphatase binding |
| A | 0030509 | biological_process | BMP signaling pathway |
| A | 0031143 | cellular_component | pseudopodium |
| A | 0031281 | biological_process | positive regulation of cyclase activity |
| A | 0032206 | biological_process | positive regulation of telomere maintenance |
| A | 0032872 | biological_process | regulation of stress-activated MAPK cascade |
| A | 0034198 | biological_process | cellular response to amino acid starvation |
| A | 0035556 | biological_process | intracellular signal transduction |
| A | 0038083 | biological_process | peptidyl-tyrosine autophosphorylation |
| A | 0038133 | biological_process | ERBB2-ERBB3 signaling pathway |
| A | 0042552 | biological_process | myelination |
| A | 0042770 | biological_process | signal transduction in response to DNA damage |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0045944 | biological_process | positive regulation of transcription by RNA polymerase II |
| A | 0048009 | biological_process | insulin-like growth factor receptor signaling pathway |
| A | 0050804 | biological_process | modulation of chemical synaptic transmission |
| A | 0051403 | biological_process | stress-activated MAPK cascade |
| A | 0051493 | biological_process | regulation of cytoskeleton organization |
| A | 0061514 | biological_process | interleukin-34-mediated signaling pathway |
| A | 0070371 | biological_process | ERK1 and ERK2 cascade |
| A | 0070374 | biological_process | positive regulation of ERK1 and ERK2 cascade |
| A | 0070498 | biological_process | interleukin-1-mediated signaling pathway |
| A | 0070849 | biological_process | response to epidermal growth factor |
| A | 0071260 | biological_process | cellular response to mechanical stimulus |
| A | 0072584 | biological_process | caveolin-mediated endocytosis |
| A | 0090170 | biological_process | regulation of Golgi inheritance |
| A | 0090370 | biological_process | negative regulation of cholesterol efflux |
| A | 0098978 | cellular_component | glutamatergic synapse |
| A | 0106310 | molecular_function | protein serine kinase activity |
| A | 0120041 | biological_process | positive regulation of macrophage proliferation |
| A | 0140297 | molecular_function | DNA-binding transcription factor binding |
| A | 0150078 | biological_process | positive regulation of neuroinflammatory response |
| A | 1904262 | biological_process | negative regulation of TORC1 signaling |
| A | 2000641 | biological_process | regulation of early endosome to late endosome transport |
| B | 0000165 | biological_process | MAPK cascade |
| B | 0000166 | molecular_function | nucleotide binding |
| B | 0001784 | molecular_function | phosphotyrosine residue binding |
| B | 0002841 | biological_process | negative regulation of T cell mediated immune response to tumor cell |
| B | 0004672 | molecular_function | protein kinase activity |
| B | 0004674 | molecular_function | protein serine/threonine kinase activity |
| B | 0004707 | molecular_function | MAP kinase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005524 | molecular_function | ATP binding |
| B | 0005634 | cellular_component | nucleus |
| B | 0005635 | cellular_component | nuclear envelope |
| B | 0005654 | cellular_component | nucleoplasm |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005739 | cellular_component | mitochondrion |
| B | 0005769 | cellular_component | early endosome |
| B | 0005770 | cellular_component | late endosome |
| B | 0005788 | cellular_component | endoplasmic reticulum lumen |
| B | 0005794 | cellular_component | Golgi apparatus |
| B | 0005829 | cellular_component | cytosol |
| B | 0005856 | cellular_component | cytoskeleton |
| B | 0005886 | cellular_component | plasma membrane |
| B | 0005901 | cellular_component | caveola |
| B | 0005925 | cellular_component | focal adhesion |
| B | 0006468 | biological_process | protein phosphorylation |
| B | 0006915 | biological_process | apoptotic process |
| B | 0007166 | biological_process | cell surface receptor signaling pathway |
| B | 0007173 | biological_process | epidermal growth factor receptor signaling pathway |
| B | 0008286 | biological_process | insulin receptor signaling pathway |
| B | 0010468 | biological_process | regulation of gene expression |
| B | 0010759 | biological_process | positive regulation of macrophage chemotaxis |
| B | 0014044 | biological_process | Schwann cell development |
| B | 0016301 | molecular_function | kinase activity |
| B | 0016310 | biological_process | phosphorylation |
| B | 0016740 | molecular_function | transferase activity |
| B | 0019233 | biological_process | sensory perception of pain |
| B | 0019902 | molecular_function | phosphatase binding |
| B | 0030509 | biological_process | BMP signaling pathway |
| B | 0031143 | cellular_component | pseudopodium |
| B | 0031281 | biological_process | positive regulation of cyclase activity |
| B | 0032206 | biological_process | positive regulation of telomere maintenance |
| B | 0032872 | biological_process | regulation of stress-activated MAPK cascade |
| B | 0034198 | biological_process | cellular response to amino acid starvation |
| B | 0035556 | biological_process | intracellular signal transduction |
| B | 0038083 | biological_process | peptidyl-tyrosine autophosphorylation |
| B | 0038133 | biological_process | ERBB2-ERBB3 signaling pathway |
| B | 0042552 | biological_process | myelination |
| B | 0042770 | biological_process | signal transduction in response to DNA damage |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0045944 | biological_process | positive regulation of transcription by RNA polymerase II |
| B | 0048009 | biological_process | insulin-like growth factor receptor signaling pathway |
| B | 0050804 | biological_process | modulation of chemical synaptic transmission |
| B | 0051403 | biological_process | stress-activated MAPK cascade |
| B | 0051493 | biological_process | regulation of cytoskeleton organization |
| B | 0061514 | biological_process | interleukin-34-mediated signaling pathway |
| B | 0070371 | biological_process | ERK1 and ERK2 cascade |
| B | 0070374 | biological_process | positive regulation of ERK1 and ERK2 cascade |
| B | 0070498 | biological_process | interleukin-1-mediated signaling pathway |
| B | 0070849 | biological_process | response to epidermal growth factor |
| B | 0071260 | biological_process | cellular response to mechanical stimulus |
| B | 0072584 | biological_process | caveolin-mediated endocytosis |
| B | 0090170 | biological_process | regulation of Golgi inheritance |
| B | 0090370 | biological_process | negative regulation of cholesterol efflux |
| B | 0098978 | cellular_component | glutamatergic synapse |
| B | 0106310 | molecular_function | protein serine kinase activity |
| B | 0120041 | biological_process | positive regulation of macrophage proliferation |
| B | 0140297 | molecular_function | DNA-binding transcription factor binding |
| B | 0150078 | biological_process | positive regulation of neuroinflammatory response |
| B | 1904262 | biological_process | negative regulation of TORC1 signaling |
| B | 2000641 | biological_process | regulation of early endosome to late endosome transport |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 401 |
| Chain | Residue |
| A | ASP37 |
| A | LEU107 |
| A | HOH635 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 402 |
| Chain | Residue |
| A | GLU98 |
| A | ASN99 |
| A | GLN149 |
| A | ARG152 |
| A | ASP179 |
| A | HOH576 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 403 |
| Chain | Residue |
| A | LEU201 |
| A | GLU203 |
| A | TYR250 |
| A | HOH1051 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 404 |
| Chain | Residue |
| A | ARG84 |
| A | ARG87 |
| A | GLY186 |
| A | LEU187 |
| A | ALA188 |
| A | ARG189 |
| A | HOH704 |
| A | HOH926 |
| site_id | AC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 405 |
| Chain | Residue |
| A | TYR130 |
| A | SER170 |
| A | EDO413 |
| A | HOH733 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 406 |
| Chain | Residue |
| A | ILE190 |
| A | ALA191 |
| A | THR347 |
| A | PHE348 |
| A | ALA349 |
| A | DMS415 |
| A | HOH976 |
| site_id | AC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 407 |
| Chain | Residue |
| A | ASP141 |
| A | TYR145 |
| A | TYR333 |
| A | HOH974 |
| B | LYS289 |
| B | VAL290 |
| B | ALA291 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 408 |
| Chain | Residue |
| A | SER263 |
| A | PRO285 |
| A | HOH595 |
| A | HOH1008 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 409 |
| Chain | Residue |
| A | SER263 |
| A | LEU281 |
| A | GLN282 |
| A | LEU284 |
| A | SER286 |
| A | HOH578 |
| site_id | BC1 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE EDO A 410 |
| Chain | Residue |
| A | GLU323 |
| site_id | BC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 411 |
| Chain | Residue |
| A | PRO40 |
| A | ARG41 |
| A | HIS62 |
| A | VAL63 |
| A | HOH908 |
| site_id | BC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 412 |
| Chain | Residue |
| A | LYS65 |
| A | LEU201 |
| A | TYR280 |
| A | HOH911 |
| site_id | BC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 413 |
| Chain | Residue |
| A | ASP128 |
| A | TYR130 |
| A | EDO405 |
| A | HOH685 |
| A | HOH1026 |
| site_id | BC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE DMS A 414 |
| Chain | Residue |
| A | LEU239 |
| A | SER299 |
| A | HOH541 |
| A | HOH731 |
| site_id | BC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE DMS A 415 |
| Chain | Residue |
| A | ARG189 |
| A | ILE190 |
| A | ASP192 |
| A | PHE348 |
| A | MET350 |
| A | EDO406 |
| A | HOH574 |
| site_id | BC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE CL A 416 |
| Chain | Residue |
| A | HIS197 |
| A | ASN218 |
| A | ILE273 |
| A | ASN274 |
| B | ARG94 |
| site_id | BC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE SO4 A 417 |
| Chain | Residue |
| A | ARG208 |
| A | ARG211 |
| A | TYR250 |
| A | HOH936 |
| A | HOH942 |
| A | HOH1018 |
| A | HOH1019 |
| A | HOH1051 |
| site_id | BC9 |
| Number of Residues | 21 |
| Details | BINDING SITE FOR RESIDUE 38Z A 418 |
| Chain | Residue |
| A | MET125 |
| A | GLU126 |
| A | THR127 |
| A | LYS131 |
| A | LEU173 |
| A | ASP184 |
| A | GLY186 |
| A | HOH517 |
| A | HOH856 |
| A | HOH1017 |
| A | ALA52 |
| A | TYR53 |
| A | ALA69 |
| A | LYS71 |
| A | ILE73 |
| A | TYR81 |
| A | ARG84 |
| A | THR85 |
| A | GLU88 |
| A | GLN122 |
| A | ASP123 |
| site_id | CC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 401 |
| Chain | Residue |
| B | ARG189 |
| B | ILE190 |
| B | ASP192 |
| B | TYR222 |
| B | PHE348 |
| B | HOH847 |
| site_id | CC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 402 |
| Chain | Residue |
| B | ARG84 |
| B | ARG87 |
| B | GLY186 |
| B | LEU187 |
| B | ALA188 |
| B | ARG189 |
| B | HOH848 |
| B | HOH981 |
| site_id | CC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO B 403 |
| Chain | Residue |
| B | TYR130 |
| B | SER170 |
| B | HOH751 |
| site_id | CC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 404 |
| Chain | Residue |
| B | ASP37 |
| B | ALA109 |
| B | HOH738 |
| B | HOH802 |
| B | HOH807 |
| site_id | CC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO B 405 |
| Chain | Residue |
| B | SER263 |
| B | PRO285 |
| B | HOH634 |
| site_id | CC6 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO B 406 |
| Chain | Residue |
| B | LEU201 |
| B | GLU203 |
| site_id | CC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 407 |
| Chain | Residue |
| B | LEU133 |
| B | LYS134 |
| B | GLU237 |
| B | ASN241 |
| B | ARG242 |
| B | PRO243 |
| B | HOH931 |
| site_id | CC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE DMS B 408 |
| Chain | Residue |
| B | LEU239 |
| B | LYS298 |
| B | SER299 |
| B | HOH610 |
| B | HOH665 |
| B | HOH996 |
| site_id | CC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE CL B 409 |
| Chain | Residue |
| A | ARG94 |
| B | HIS197 |
| B | ASN218 |
| B | ILE273 |
| B | ASN274 |
| site_id | DC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CL B 410 |
| Chain | Residue |
| B | HIS78 |
| B | GLN79 |
| site_id | DC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE SO4 B 411 |
| Chain | Residue |
| B | ARG208 |
| B | ARG211 |
| B | TYR250 |
| B | HOH521 |
| B | HOH592 |
| B | HOH760 |
| B | HOH960 |
| site_id | DC3 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE 38Z B 412 |
| Chain | Residue |
| B | ALA52 |
| B | TYR53 |
| B | ALA69 |
| B | LYS71 |
| B | ILE73 |
| B | TYR81 |
| B | ARG84 |
| B | THR85 |
| B | GLU88 |
| B | GLN122 |
| B | ASP123 |
| B | MET125 |
| B | GLU126 |
| B | THR127 |
| B | LYS131 |
| B | LEU173 |
| B | ASP184 |
| B | GLY186 |
| B | HOH541 |
| B | HOH578 |
| B | HOH971 |
| B | HOH972 |
Functional Information from PROSITE/UniProt
| site_id | PS00107 |
| Number of Residues | 25 |
| Details | PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. IGEGAYGMVSsAydhvrktrv.........AIKK |
| Chain | Residue | Details |
| A | ILE48-LYS72 |
| site_id | PS00108 |
| Number of Residues | 13 |
| Details | PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. VlHrDLKpsNLLI |
| Chain | Residue | Details |
| A | VAL162-ILE174 |
| site_id | PS01351 |
| Number of Residues | 103 |
| Details | MAPK MAP kinase signature. FehqtycqrtlREiqillrfrhenvigirdilrastleamrdvyivqdlmetdlykllksqqlsndhicyflyqilrglkyihsanvlh..........RDlKpsnllinttC |
| Chain | Residue | Details |
| A | PHE76-CYS178 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 576 |
| Details | Domain: {"description":"Protein kinase","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | Motif: {"description":"TXY"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10027","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 18 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphothreonine","evidences":[{"source":"PubMed","id":"19369195","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphothreonine; by MAP2K1 and MAP2K2","evidences":[{"source":"PubMed","id":"18669648","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"19690332","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"21406692","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphotyrosine; by MAP2K1 and MAP2K2","evidences":[{"source":"PubMed","id":"18983981","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19494114","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18669648","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"19690332","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"21406692","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphothreonine; by autocatalysis","evidences":[{"source":"PubMed","id":"19060905","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
