4LWW
Discovery of Potent and Efficacious Cyanoguanidine-containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors
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 | 0005829 | cellular_component | cytosol |
| 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 | 0016607 | cellular_component | nuclear speck |
| A | 0016757 | molecular_function | glycosyltransferase activity |
| A | 0019363 | biological_process | pyridine nucleotide biosynthetic process |
| A | 0030054 | cellular_component | cell junction |
| A | 0032922 | biological_process | circadian regulation of gene expression |
| A | 0034356 | biological_process | NAD biosynthesis via nicotinamide riboside salvage pathway |
| A | 0042802 | molecular_function | identical protein binding |
| 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 | 0051770 | biological_process | positive regulation of nitric-oxide synthase biosynthetic process |
| A | 0060612 | biological_process | adipose tissue development |
| A | 0070062 | cellular_component | extracellular exosome |
| 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 | 0005829 | cellular_component | cytosol |
| 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 | 0016607 | cellular_component | nuclear speck |
| B | 0016757 | molecular_function | glycosyltransferase activity |
| B | 0019363 | biological_process | pyridine nucleotide biosynthetic process |
| B | 0030054 | cellular_component | cell junction |
| B | 0032922 | biological_process | circadian regulation of gene expression |
| B | 0034356 | biological_process | NAD biosynthesis via nicotinamide riboside salvage pathway |
| B | 0042802 | molecular_function | identical protein binding |
| 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 | 0051770 | biological_process | positive regulation of nitric-oxide synthase biosynthetic process |
| B | 0060612 | biological_process | adipose tissue development |
| B | 0070062 | cellular_component | extracellular exosome |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE LWW A 601 |
| Chain | Residue |
| A | TYR188 |
| A | ARG311 |
| A | HOH905 |
| A | HOH1099 |
| A | HOH1154 |
| A | HOH1275 |
| B | TYR18 |
| A | HIS191 |
| A | PHE193 |
| A | ARG196 |
| A | ASP219 |
| A | SER241 |
| A | VAL242 |
| A | ALA244 |
| A | SER275 |
| site_id | AC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 A 602 |
| Chain | Residue |
| A | ARG196 |
| A | GLU246 |
| A | HIS247 |
| A | ARG311 |
| A | HOH731 |
| A | HOH774 |
| B | TYR18 |
| B | HOH744 |
| B | HOH790 |
| site_id | AC3 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE PO4 A 603 |
| Chain | Residue |
| A | ARG392 |
| A | SER398 |
| A | LYS400 |
| A | EDO604 |
| A | HOH723 |
| A | HOH747 |
| A | HOH754 |
| B | ARG196 |
| B | EDO604 |
| B | HOH781 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 604 |
| Chain | Residue |
| A | ARG40 |
| A | ARG392 |
| A | ASP393 |
| A | ASN396 |
| A | CYS397 |
| A | PO4603 |
| A | HOH996 |
| site_id | AC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 605 |
| Chain | Residue |
| A | LYS400 |
| A | CYS401 |
| A | PHE414 |
| A | HOH743 |
| B | HIS247 |
| B | SER248 |
| B | THR251 |
| site_id | AC6 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE EDO A 606 |
| Chain | Residue |
| A | PHE9 |
| A | ASN10 |
| A | LEU13 |
| A | HOH902 |
| A | HOH997 |
| A | HOH1158 |
| B | TYR195 |
| B | ALA222 |
| B | HOH1072 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 607 |
| Chain | Residue |
| A | GLY383 |
| A | GLY384 |
| A | HOH784 |
| A | HOH802 |
| A | HOH955 |
| A | HOH1000 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 608 |
| Chain | Residue |
| A | GLY315 |
| A | ASP354 |
| A | GLY355 |
| A | HOH1262 |
| B | HOH894 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 609 |
| Chain | Residue |
| A | SER31 |
| A | LYS32 |
| A | ASN136 |
| A | THR137 |
| A | PRO139 |
| A | HOH898 |
| site_id | BC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 610 |
| Chain | Residue |
| A | PHE123 |
| A | VAL124 |
| A | ARG434 |
| A | ASN479 |
| A | HOH1021 |
| site_id | BC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 611 |
| Chain | Residue |
| A | TYR103 |
| A | LYS107 |
| A | HOH914 |
| A | HOH926 |
| site_id | BC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 612 |
| Chain | Residue |
| A | ILE171 |
| A | ILE358 |
| A | ASN359 |
| A | GLN362 |
| A | HOH801 |
| A | HOH976 |
| site_id | BC4 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE LWW B 601 |
| Chain | Residue |
| B | ILE309 |
| B | ARG311 |
| B | HOH895 |
| B | HOH1131 |
| B | HOH1236 |
| A | TYR18 |
| B | TYR188 |
| B | HIS191 |
| B | PHE193 |
| B | ARG196 |
| B | ASP219 |
| B | SER241 |
| B | VAL242 |
| B | ALA244 |
| B | SER275 |
| site_id | BC5 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE PO4 B 602 |
| Chain | Residue |
| A | ARG196 |
| A | HOH774 |
| B | ARG392 |
| B | SER398 |
| B | LYS400 |
| B | EDO608 |
| B | HOH718 |
| B | HOH790 |
| B | HOH1081 |
| B | HOH1136 |
| site_id | BC6 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE PO4 B 603 |
| Chain | Residue |
| A | TYR18 |
| A | HOH740 |
| A | HOH743 |
| A | HOH747 |
| B | ARG196 |
| B | GLU246 |
| B | HIS247 |
| B | ARG311 |
| B | ASP313 |
| B | HOH724 |
| B | HOH781 |
| site_id | BC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE EDO B 604 |
| Chain | Residue |
| A | ARG392 |
| A | PO4603 |
| B | ARG311 |
| B | ASP313 |
| B | GLY353 |
| B | ASP354 |
| B | HOH781 |
| B | HOH1153 |
| B | HOH1179 |
| site_id | BC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 605 |
| Chain | Residue |
| B | GLY383 |
| B | GLY384 |
| B | HOH833 |
| B | HOH890 |
| B | HOH913 |
| B | HOH1012 |
| site_id | BC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 606 |
| Chain | Residue |
| A | HOH841 |
| B | GLY315 |
| B | PRO317 |
| B | ASP354 |
| B | GLY355 |
| B | HOH1166 |
| site_id | CC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 607 |
| Chain | Residue |
| B | LYS228 |
| B | LYS229 |
| B | TYR231 |
| B | HOH906 |
| site_id | CC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 608 |
| Chain | Residue |
| B | ARG40 |
| B | ARG392 |
| B | ASP393 |
| B | ASN396 |
| B | CYS397 |
| B | SER398 |
| B | PO4602 |
| B | HOH958 |
| site_id | CC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 609 |
| Chain | Residue |
| B | LYS169 |
| B | GLU187 |
| B | VAL213 |
| B | ASN214 |
| B | LYS216 |
| B | ARG477 |
| B | HOH793 |
| site_id | CC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 610 |
| Chain | Residue |
| A | HIS247 |
| A | SER248 |
| A | THR251 |
| A | HOH725 |
| B | LYS400 |
| B | CYS401 |
| B | PHE414 |
| site_id | CC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 611 |
| Chain | Residue |
| B | SER31 |
| B | LYS32 |
| B | ASN136 |
| B | THR137 |
| B | PRO139 |
| B | HOH953 |
| site_id | CC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 612 |
| Chain | Residue |
| A | ALA222 |
| A | HOH1026 |
| B | PHE9 |
| B | ASN10 |
| B | LEU13 |
| B | ALA14 |
| B | HOH922 |
| B | HOH1112 |
| site_id | CC7 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 613 |
| Chain | Residue |
| A | HOH1186 |
| A | HOH1218 |
| B | SER180 |
| B | GLY181 |
| B | ASN182 |
| B | SER338 |
| B | HOH1043 |
| B | HOH1142 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 14 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | ARG196 | |
| B | HIS247 | |
| B | ARG311 | |
| B | GLY353 | |
| B | GLY384 | |
| B | ARG392 | |
| A | ASP219 | |
| A | HIS247 | |
| A | ARG311 | |
| A | GLY353 | |
| A | GLY384 | |
| A | ARG392 | |
| B | ARG196 | |
| B | ASP219 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | MOD_RES: N-acetylmethionine => ECO:0007744|PubMed:22223895 |
| Chain | Residue | Details |
| A | MET1 | |
| B | MET1 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphotyrosine => ECO:0007744|PubMed:15592455 |
| Chain | Residue | Details |
| A | TYR188 | |
| B | TYR188 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163 |
| Chain | Residue | Details |
| A | SER472 | |
| B | SER472 |
