4LVF
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid 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 | 10 |
| Details | BINDING SITE FOR RESIDUE 20P A 601 |
| Chain | Residue |
| A | HIS191 |
| B | TYR18 |
| A | PHE193 |
| A | ARG196 |
| A | ASP219 |
| A | ALA244 |
| A | SER275 |
| A | ARG311 |
| A | ILE351 |
| A | HOH827 |
| site_id | AC2 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE PO4 A 602 |
| Chain | Residue |
| A | ARG392 |
| A | SER398 |
| A | LYS400 |
| A | EDO603 |
| A | HOH727 |
| A | HOH731 |
| A | HOH821 |
| A | HOH919 |
| A | HOH1075 |
| B | ARG196 |
| site_id | AC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 603 |
| Chain | Residue |
| A | ARG40 |
| A | ARG392 |
| A | ASP393 |
| A | ASN396 |
| A | CYS397 |
| A | SER398 |
| A | PO4602 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 604 |
| Chain | Residue |
| A | GLY315 |
| A | PRO317 |
| A | ASP354 |
| A | GLY355 |
| A | HOH1092 |
| B | HOH815 |
| site_id | AC5 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE EDO A 605 |
| Chain | Residue |
| A | GLY383 |
| A | GLY384 |
| A | HOH735 |
| A | HOH1074 |
| A | HOH1091 |
| A | HOH1110 |
| A | HOH1235 |
| A | HOH1263 |
| A | HOH1264 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 606 |
| Chain | Residue |
| A | LYS228 |
| A | THR233 |
| A | LYS234 |
| A | ASP235 |
| A | PRO236 |
| A | HOH1069 |
| A | HOH1225 |
| A | HOH1265 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 607 |
| Chain | Residue |
| A | PHE123 |
| A | VAL124 |
| A | ARG434 |
| A | ASN479 |
| A | HOH797 |
| A | HOH942 |
| site_id | AC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 608 |
| Chain | Residue |
| A | LYS400 |
| A | CYS401 |
| A | PHE414 |
| A | SER425 |
| B | HIS247 |
| B | SER248 |
| B | THR251 |
| B | HOH727 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 609 |
| Chain | Residue |
| A | GLU246 |
| A | HIS247 |
| A | ARG311 |
| A | HOH702 |
| A | HOH913 |
| B | TYR18 |
| site_id | BC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 610 |
| Chain | Residue |
| A | GLU187 |
| A | VAL213 |
| A | ASN214 |
| A | LYS216 |
| A | ARG477 |
| site_id | BC2 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE 20P B 601 |
| Chain | Residue |
| A | TYR18 |
| B | HIS191 |
| B | PHE193 |
| B | ARG196 |
| B | ASP219 |
| B | ALA244 |
| B | ALA245 |
| B | SER275 |
| B | ARG311 |
| B | ILE351 |
| B | HOH758 |
| site_id | BC3 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 B 602 |
| Chain | Residue |
| A | ARG196 |
| B | ARG392 |
| B | SER398 |
| B | LYS400 |
| B | EDO605 |
| B | HOH717 |
| B | HOH843 |
| B | HOH870 |
| B | HOH1024 |
| site_id | BC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 603 |
| Chain | Residue |
| B | HOH1035 |
| B | HOH1174 |
| B | HOH1200 |
| B | HOH1201 |
| B | GLY383 |
| B | GLY384 |
| B | HOH807 |
| B | HOH892 |
| site_id | BC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 604 |
| Chain | Residue |
| A | HOH766 |
| B | GLY315 |
| B | PRO317 |
| B | ASP354 |
| B | GLY355 |
| B | HOH1080 |
| B | HOH1085 |
| site_id | BC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 605 |
| Chain | Residue |
| B | ARG40 |
| B | ARG392 |
| B | ASP393 |
| B | ASN396 |
| B | CYS397 |
| B | SER398 |
| B | PO4602 |
| site_id | BC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 606 |
| Chain | Residue |
| B | ASN67 |
| B | LYS71 |
| B | LYS229 |
| B | TYR230 |
| site_id | BC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 607 |
| Chain | Residue |
| B | LYS169 |
| B | GLU187 |
| B | VAL213 |
| B | ASN214 |
| B | ARG477 |
| B | HOH742 |
| B | HOH1147 |
| site_id | BC9 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 608 |
| Chain | Residue |
| A | HIS247 |
| A | SER248 |
| A | THR251 |
| A | HOH702 |
| B | LYS400 |
| B | CYS401 |
| B | PHE414 |
| B | SER425 |
| site_id | CC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 609 |
| Chain | Residue |
| B | PHE123 |
| B | VAL124 |
| B | ASN479 |
| B | HOH908 |
| B | HOH1065 |
| site_id | CC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 610 |
| Chain | Residue |
| A | TYR18 |
| B | GLU246 |
| B | HIS247 |
| B | ARG311 |
| B | HOH724 |
| B | HOH727 |
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 |
