4N9E
Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0005125 | molecular_function | cytokine activity |
| 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 | 0005759 | cellular_component | mitochondrial matrix |
| A | 0005829 | cellular_component | cytosol |
| A | 0006741 | biological_process | NADP+ biosynthetic process |
| A | 0006954 | biological_process | inflammatory response |
| A | 0007165 | biological_process | signal transduction |
| A | 0007267 | biological_process | cell-cell signaling |
| A | 0007623 | biological_process | circadian rhythm |
| A | 0008284 | biological_process | positive regulation of cell population proliferation |
| A | 0008286 | biological_process | insulin receptor signaling pathway |
| A | 0009435 | biological_process | NAD+ biosynthetic process |
| A | 0010628 | biological_process | positive regulation of gene expression |
| A | 0016740 | molecular_function | transferase activity |
| A | 0016757 | molecular_function | glycosyltransferase activity |
| A | 0019363 | biological_process | pyridine nucleotide biosynthetic process |
| A | 0032922 | biological_process | circadian regulation of gene expression |
| A | 0034355 | biological_process | NAD+ biosynthetic process via the salvage pathway |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0043123 | biological_process | positive regulation of canonical NF-kappaB signal transduction |
| A | 0045944 | biological_process | positive regulation of transcription by RNA polymerase II |
| A | 0047280 | molecular_function | nicotinamide phosphoribosyltransferase activity |
| A | 0048511 | biological_process | rhythmic process |
| A | 0060612 | biological_process | adipose tissue development |
| A | 0070062 | cellular_component | extracellular exosome |
| A | 0070374 | biological_process | positive regulation of ERK1 and ERK2 cascade |
| A | 1901847 | biological_process | nicotinate metabolic process |
| B | 0005125 | molecular_function | cytokine activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005576 | cellular_component | extracellular region |
| B | 0005615 | cellular_component | extracellular space |
| B | 0005634 | cellular_component | nucleus |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005759 | cellular_component | mitochondrial matrix |
| B | 0005829 | cellular_component | cytosol |
| B | 0006741 | biological_process | NADP+ biosynthetic process |
| B | 0006954 | biological_process | inflammatory response |
| B | 0007165 | biological_process | signal transduction |
| B | 0007267 | biological_process | cell-cell signaling |
| B | 0007623 | biological_process | circadian rhythm |
| B | 0008284 | biological_process | positive regulation of cell population proliferation |
| B | 0008286 | biological_process | insulin receptor signaling pathway |
| B | 0009435 | biological_process | NAD+ biosynthetic process |
| B | 0010628 | biological_process | positive regulation of gene expression |
| B | 0016740 | molecular_function | transferase activity |
| B | 0016757 | molecular_function | glycosyltransferase activity |
| B | 0019363 | biological_process | pyridine nucleotide biosynthetic process |
| B | 0032922 | biological_process | circadian regulation of gene expression |
| B | 0034355 | biological_process | NAD+ biosynthetic process via the salvage pathway |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0043123 | biological_process | positive regulation of canonical NF-kappaB signal transduction |
| B | 0045944 | biological_process | positive regulation of transcription by RNA polymerase II |
| B | 0047280 | molecular_function | nicotinamide phosphoribosyltransferase activity |
| B | 0048511 | biological_process | rhythmic process |
| B | 0060612 | biological_process | adipose tissue development |
| B | 0070062 | cellular_component | extracellular exosome |
| B | 0070374 | biological_process | positive regulation of ERK1 and ERK2 cascade |
| B | 1901847 | biological_process | nicotinate metabolic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE 2HL A 601 |
| Chain | Residue |
| A | TYR188 |
| A | SER275 |
| A | ILE309 |
| A | ARG311 |
| A | ARG349 |
| A | VAL350 |
| A | ILE351 |
| A | GLU376 |
| A | ASN377 |
| A | ILE378 |
| A | ALA379 |
| A | LYS189 |
| A | HOH1238 |
| B | ASP16 |
| B | TYR18 |
| A | HIS191 |
| A | PHE193 |
| A | ARG196 |
| A | ASP219 |
| A | SER241 |
| A | VAL242 |
| A | ALA244 |
| site_id | AC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 A 602 |
| Chain | Residue |
| A | ARG40 |
| A | ARG392 |
| A | SER398 |
| A | LYS400 |
| A | HOH736 |
| A | HOH807 |
| A | HOH816 |
| A | HOH1230 |
| B | EDO603 |
| site_id | AC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 603 |
| Chain | Residue |
| A | LYS400 |
| A | CYS401 |
| A | PHE414 |
| A | SER425 |
| A | HOH729 |
| B | HIS247 |
| B | SER248 |
| B | THR251 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 604 |
| Chain | Residue |
| A | GLU98 |
| A | ASN102 |
| A | HOH850 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 605 |
| Chain | Residue |
| A | SER31 |
| A | LYS32 |
| A | ASN136 |
| A | THR137 |
| A | HOH1053 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 606 |
| Chain | Residue |
| A | GLY315 |
| A | ASP354 |
| A | GLY355 |
| A | HOH963 |
| A | HOH1161 |
| A | HOH1240 |
| B | HOH831 |
| site_id | AC7 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 607 |
| Chain | Residue |
| A | HIS247 |
| A | SER248 |
| A | THR251 |
| A | HOH740 |
| B | LYS400 |
| B | CYS401 |
| B | PHE414 |
| B | SER425 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 608 |
| Chain | Residue |
| A | PHE123 |
| A | VAL124 |
| A | ARG434 |
| A | ASN479 |
| A | EDO611 |
| A | HOH791 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 609 |
| Chain | Residue |
| A | GLU187 |
| A | VAL213 |
| A | ASN214 |
| A | LYS216 |
| A | ARG477 |
| A | HOH755 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 610 |
| Chain | Residue |
| A | ASN67 |
| A | LYS71 |
| A | LYS229 |
| A | HOH1010 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 611 |
| Chain | Residue |
| A | GLU56 |
| A | ARG166 |
| A | ASN483 |
| A | EDO608 |
| A | HOH788 |
| A | HOH791 |
| site_id | BC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 612 |
| Chain | Residue |
| A | LYS24 |
| A | HOH841 |
| A | HOH1212 |
| site_id | BC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 613 |
| Chain | Residue |
| A | PHE9 |
| A | ASN10 |
| A | LEU13 |
| A | HOH888 |
| A | HOH1069 |
| B | TYR195 |
| B | HOH965 |
| site_id | BC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 614 |
| Chain | Residue |
| A | LYS42 |
| A | ASP393 |
| A | ASN396 |
| A | HOH1125 |
| site_id | BC6 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE DTT A 615 |
| Chain | Residue |
| A | ASP393 |
| B | PHE193 |
| B | ARG196 |
| B | GLY197 |
| B | GLY383 |
| B | GLY384 |
| B | HOH832 |
| B | HOH912 |
| B | HOH1127 |
| B | HOH1200 |
| A | ARG392 |
| site_id | BC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE DTT A 616 |
| Chain | Residue |
| A | PHE193 |
| A | GLY197 |
| A | GLY383 |
| A | GLY384 |
| A | HOH742 |
| A | HOH801 |
| A | HOH882 |
| A | HOH1239 |
| B | ARG392 |
| site_id | BC8 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE 2HL B 601 |
| Chain | Residue |
| A | ASP16 |
| A | TYR18 |
| B | LYS189 |
| B | HIS191 |
| B | PHE193 |
| B | ARG196 |
| B | ASP219 |
| B | VAL242 |
| B | SER275 |
| B | ILE309 |
| B | ARG311 |
| B | ARG349 |
| B | VAL350 |
| B | ILE351 |
| B | GLU376 |
| B | ASN377 |
| B | ILE378 |
| B | ALA379 |
| B | HOH1068 |
| B | HOH1178 |
| site_id | BC9 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 B 602 |
| Chain | Residue |
| B | ARG40 |
| B | ARG392 |
| B | SER398 |
| B | LYS400 |
| B | HOH761 |
| B | HOH801 |
| B | HOH887 |
| B | HOH891 |
| B | HOH1179 |
| site_id | CC1 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 603 |
| Chain | Residue |
| A | PO4602 |
| A | HOH937 |
| B | ASP313 |
| B | GLY353 |
| B | ASP354 |
| B | HOH912 |
| B | HOH1127 |
| B | HOH1178 |
| site_id | CC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 604 |
| Chain | Residue |
| B | PHE123 |
| B | TYR471 |
| B | ASN479 |
| B | EDO607 |
| site_id | CC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 605 |
| Chain | Residue |
| B | SER31 |
| B | LYS32 |
| B | ASN136 |
| B | THR137 |
| B | PRO139 |
| B | HOH911 |
| B | HOH1176 |
| site_id | CC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 606 |
| Chain | Residue |
| B | ASN67 |
| B | LYS71 |
| B | LYS229 |
| B | TYR230 |
| site_id | CC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 607 |
| Chain | Residue |
| B | TYR471 |
| B | SER472 |
| B | GLU475 |
| B | EDO604 |
| B | HOH936 |
| site_id | CC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 608 |
| Chain | Residue |
| B | LYS169 |
| B | GLU187 |
| B | VAL213 |
| B | ASN214 |
| B | HOH758 |
| site_id | CC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 609 |
| Chain | Residue |
| B | SER180 |
| B | GLY181 |
| B | ASN182 |
| B | SER338 |
| B | HOH1101 |
| site_id | CC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 610 |
| Chain | Residue |
| B | LEU226 |
| B | TYR230 |
| B | HOH813 |
| B | HOH825 |
| B | HOH949 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 18 |
| Details | Binding site: {} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphotyrosine","evidences":[{"source":"PubMed","id":"15592455","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
