4LV9

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	11
Details	BINDING SITE FOR RESIDUE 20J A 601

Chain	Residue
A	PHE193
A	HOH886
B	TYR18
A	ASP219
A	SER241
A	VAL242
A	ALA244
A	ALA245
A	SER275
A	ARG311
A	HOH736

---

site_id	AC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 20J A 602

Chain	Residue
A	TYR188
A	TYR240
A	SER241
A	VAL242
A	ILE309
A	ALA379
A	HOH885
A	HOH910

---

site_id	AC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE PO4 A 603

Chain	Residue
A	ARG40
A	ARG392
A	SER398
A	LYS400
A	HOH787
A	HOH876
A	HOH877
A	HOH878

---

site_id	AC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE PO4 A 604

Chain	Residue
A	GLY383
A	GLY384
A	HOH889
A	HOH920
A	HOH922
A	HOH950
A	HOH1081

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 605

Chain	Residue
A	PHE123
A	VAL124
A	ARG434
A	ASN479
A	HOH966

---

site_id	AC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 20J B 601

Chain	Residue
A	TYR18
B	PHE193
B	ASP219
B	SER241
B	VAL242
B	ALA244
B	ALA245
B	SER275
B	ARG311
B	HOH739
B	HOH1155

---

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 20J B 602

Chain	Residue
B	TYR188
B	TYR240
B	VAL242
B	ILE309
B	ALA379
B	HOH857
B	HOH860
B	HOH1155

---

site_id	AC8
Number of Residues	9
Details	BINDING SITE FOR RESIDUE PO4 B 603

Chain	Residue
B	ARG40
B	ARG392
B	SER398
B	LYS400
B	HOH720
B	HOH865
B	HOH866
B	HOH878
B	HOH1157

---

site_id	AC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE PO4 B 604

Chain	Residue
B	GLY353
B	GLY355
B	GLY383
B	GLY384
B	GLY385
B	HOH757
B	HOH993

---

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO B 605

Chain	Residue
B	GLY128
B	ASN129
B	LYS426
B	VAL441
B	THR442

---

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

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