4N9C

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	0006769	biological_process	nicotinamide metabolic 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	0016607	cellular_component	nuclear speck
A	0016740	molecular_function	transferase activity
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	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	0006769	biological_process	nicotinamide metabolic 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	0016607	cellular_component	nuclear speck
B	0016740	molecular_function	transferase activity
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	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	11
Details	BINDING SITE FOR RESIDUE 2ZM A 601

Chain	Residue
A	HIS191
A	ILE351
B	TYR18
A	PHE193
A	ASP219
A	SER241
A	VAL242
A	ALA244
A	SER275
A	ILE309
A	ARG311

---

site_id	AC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE PO4 A 602

Chain	Residue
A	ARG40
A	ARG392
A	SER398
A	LYS400
A	HOH733
A	HOH800
A	HOH820
A	HOH908
A	HOH1039
A	HOH1241

---

site_id	AC3
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 2ZM B 601

Chain	Residue
A	TYR18
B	HIS191
B	PHE193
B	ASP219
B	SER241
B	VAL242
B	ALA244
B	SER275
B	ARG311
B	ILE351
B	HOH969

---

site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE PO4 B 602

Chain	Residue
B	ARG40
B	ARG392
B	SER398
B	LYS400
B	HOH740
B	HOH866
B	HOH873
B	HOH937
B	HOH1141
B	HOH1237

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	18
Details	Binding site: {}

Chain

Residue

Details

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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

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