9M42

Structure-based discovery of potent agonists of the orphan receptor GPR139

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Guanine nucleotide-binding protein G(s) subunit alpha isoforms short	polymer	262	30595.5	1	UniProt (P63092) Pfam (PF00503)	Homo sapiens (human)	Adenylate cyclase-stimulating G alpha protein
2	B (B)	Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1	polymer	341	37564.1	1	UniProt (P62873) Pfam (PF25391)	Homo sapiens (human)	Transducin beta chain 1
3	C (G)	Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2	polymer	97	10498.0	1	UniProt (P59768) Pfam (PF00631)	Homo sapiens (human)	G gamma-I
4	D (N)	Nanobody 35	polymer	161	17483.7	1		Homo sapiens (human)
5	E (R)	Endo-1,4-beta-xylanase,Probable G-protein coupled receptor 139	polymer	533	60964.3	1	UniProt (P09850) UniProt (Q6DWJ6) Pfam (PF00001)	Niallia circulans	Xylanase,1,4-beta-D-xylan xylanohydrolase,G(q)-coupled orphan receptor GPRg1,G-protein-coupled receptor PGR3
6	F (R)	2-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]-~{N}-[(1~{S})-1-phenylethyl]ethanamide	non-polymer		327.4	1	Chemie (A1L8O)
7	G (R)	water	water		18.0	1	Chemie (HOH)

Sequence modifications

A: 5 - 195 (UniProt: P63092)

PDB	External Database	Details
Met -8	-	initiating methionine
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
Glu -1	-	expression tag
Asn 0	-	expression tag
Leu 1	-	expression tag
Tyr 2	-	expression tag
Phe 3	-	expression tag
Gln 4	-	expression tag
Asp 49	Gly 49	conflict
Asn 50	Glu 50	conflict

A: 205 - 384 (UniProt: P63092)

PDB	External Database	Details
Gly 196	-	linker
Gly 197	-	linker
Ser 198	-	linker
Gly 199	-	linker
Gly 200	-	linker
Ser 201	-	linker
Gly 202	-	linker
Gly 203	-	linker
Thr 204	-	linker
Asp 249	Ala 249	conflict
Asp 252	Ser 252	conflict
-	Met 255	deletion
-	Val 256	deletion
-	Ile 257	deletion
-	Arg 258	deletion
-	Glu 259	deletion
-	Asp 260	deletion
-	Asn 261	deletion
-	Gln 262	deletion
-	Thr 263	deletion
-	Asn 264	deletion
Ala 362	Ile 372	conflict
Ile 365	Val 375	conflict
Lys 370	Arg 380	conflict
Leu 374	Gln 384	conflict
Gln 375	Arg 385	conflict
Asn 377	His 387	conflict
Glu 380	Gln 390	conflict
Asn 382	Glu 392	conflict
Val 384	Leu 394	conflict

B: 1 - 340 (UniProt: P62873)

PDB	External Database	Details
Phe 0	-	expression tag

G: 1 - 71 (UniProt: P59768)

PDB	External Database	Details
Met -25	-	initiating methionine
His -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
Gly -18	-	expression tag
Gly -17	-	expression tag
Gly -16	-	expression tag
Ser -15	-	expression tag
Asp -14	-	expression tag
Ser -13	-	expression tag
Leu -12	-	expression tag
Glu -11	-	expression tag
Phe -10	-	expression tag
Ile -9	-	expression tag
Ala -8	-	expression tag
Ser -7	-	expression tag
Lys -6	-	expression tag
Leu -5	-	expression tag
Ala -4	-	expression tag
Gly -3	-	expression tag
Gly -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Ser 68	Cys 68	conflict

R: -185 - 1 (UniProt: P09850)

PDB	External Database	Details
Met -211	-	initiating methionine
Lys -210	-	expression tag
His -209	-	expression tag
His -208	-	expression tag
His -207	-	expression tag
His -206	-	expression tag
His -205	-	expression tag
His -204	-	expression tag
His -203	-	expression tag
His -202	-	expression tag
His -201	-	expression tag
His -200	-	expression tag
Asp -199	-	expression tag
Tyr -198	-	expression tag
Lys -197	-	expression tag
Asp -196	-	expression tag
Asp -195	-	expression tag
Asp -194	-	expression tag
Asp -193	-	expression tag
Ala -192	-	expression tag
Glu -191	-	expression tag
Asn -190	-	expression tag
Leu -189	-	expression tag
Tyr -188	-	expression tag
Phe -187	-	expression tag
Gln -186	-	expression tag
Pro -184	Ala 28	conflict
Phe -173	Asp 39	conflict
Asp -62	Arg 150	conflict

R: 2 - 321 (UniProt: Q6DWJ6)

PDB	External Database	Details
Val 62	Ser 62	conflict

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	157105.5
Non-Polymers*	Number of molecules	1
	Total formula weight	327.4
All*	Total formula weight	157432.9

*Water molecules are not included.