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 | 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 | 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 | 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 |