9GE2

Structure of GPR55 in complex with G13 and synthetic agonist ML184

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(i) subunit alpha-2,Guanine nucleotide-binding protein subunit alpha-13	polymer	230	26574.4	1	UniProt (P04899) UniProt (Q14344) Pfam (PF00503)	Homo sapiens (human)	Adenylate cyclase-inhibiting G alpha protein,G alpha-13,G-protein subunit alpha-13
2	B (B)	Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1	polymer	358	39418.1	1	UniProt (P62873) Pfam (PF00400)	Homo sapiens (human)	Transducin beta chain 1
3	C (F)	Single-chain variable fragment ScFv16	polymer	253	27068.2	1		Mus musculus (mouse)
4	D (G)	Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2	polymer	80	8506.8	1	UniProt (P59768) Pfam (PF00631)	Homo sapiens (human)	G gamma-I
5	E (R)	Green fluorescent protein,G-protein coupled receptor 55,G-protein coupled receptor 55	polymer	650	73124.8	1	UniProt (Q9Y2T6) Pfam (PF00001)	Aequorea victoria (Water jellyfish)
6	F (X)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
7	G (R)	3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-N,N-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide	non-polymer		470.6	1	Chemie (A1IKH)
8	H (R)	CHOLESTEROL	non-polymer		386.7	1	Chemie (CLR)
9	I, J, K (A, B, R)	water	water		18.0	14	Chemie (HOH)

Sequence modifications

A: 1 - 15 (UniProt: P04899)

PDB	External Database	Details
Ser 3	Cys 3	engineered mutation

A: 16 - 58 (UniProt: Q14344)

PDB	External Database	Details
Asp 42	Gly 57	engineered mutation
Asn 43	Glu 58	engineered mutation

A: 66 - 230 (UniProt: Q14344)

PDB	External Database	Details
Gly 59	-	linker
Ser 60	-	linker
Gly 61	-	linker
Gly 62	-	linker
Ser 63	-	linker
Gly 64	-	linker
Gly 65	-	linker
Asp 111	Ser 248	engineered mutation
Asp 114	Glu 251	engineered mutation
-	Asp 253	deletion
-	Gln 254	deletion
-	Val 255	deletion
-	Leu 256	deletion
-	Met 257	deletion
-	Glu 258	deletion
-	Asp 259	deletion
-	Arg 260	deletion
-	Leu 261	deletion
-	Thr 262	deletion
Asp 124	Ile 271	engineered mutation
Ala 208	Ile 355	engineered mutation
Ile 211	Val 358	engineered mutation

B: 20 - 358 (UniProt: P62873)

PDB	External Database	Details
Met 1	-	initiating methionine
His 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
Leu 8	-	expression tag
Glu 9	-	expression tag
Val 10	-	expression tag
Leu 11	-	expression tag
Phe 12	-	expression tag
Gln 13	-	expression tag
Gly 14	-	expression tag
Pro 15	-	expression tag
Gly 16	-	expression tag
Ser 17	-	expression tag
Ser 18	-	expression tag
Gly 19	-	expression tag

G: 1 - 71 (UniProt: P59768)

PDB	External Database	Details
Gly 72	-	expression tag
Ser 73	-	expression tag
Ala 74	-	expression tag
Gly 75	-	expression tag
Ser 76	-	expression tag
Ala 77	-	expression tag
Gly 78	-	expression tag
Ser 79	-	expression tag
Ala 80	-	expression tag

R: -280 - 0 (PDB: 9GE2)
R: 1 - 319 (UniProt: Q9Y2T6)

PDB	External Database	Details
Ala 320	-	expression tag
Gly 321	-	expression tag
Ser 322	-	expression tag
Gly 323	-	expression tag
Ala 324	-	expression tag
Gly 325	-	expression tag
Ser 326	-	expression tag
Ala 327	-	expression tag
Trp 328	-	expression tag
Ser 329	-	expression tag
His 330	-	expression tag
Pro 331	-	expression tag
Gln 332	-	expression tag
Phe 333	-	expression tag
Glu 334	-	expression tag
Lys 335	-	expression tag
Gly 336	-	expression tag
Gly 337	-	expression tag
Gly 338	-	expression tag
Ser 339	-	expression tag
Gly 340	-	expression tag
Gly 341	-	expression tag
Gly 342	-	expression tag
Ser 343	-	expression tag
Gly 344	-	expression tag
Gly 345	-	expression tag
Ser 346	-	expression tag
Ala 347	-	expression tag
Trp 348	-	expression tag
Ser 349	-	expression tag
His 350	-	expression tag
Pro 351	-	expression tag
Gln 352	-	expression tag
Phe 353	-	expression tag
Glu 354	-	expression tag
Lys 355	-	expression tag
Gly 356	-	expression tag
Ala 357	-	expression tag
Gly 358	-	expression tag
Ser 359	-	expression tag
His 360	-	expression tag
His 361	-	expression tag
His 362	-	expression tag
His 363	-	expression tag
His 364	-	expression tag
His 365	-	expression tag
His 366	-	expression tag
His 367	-	expression tag
His 368	-	expression tag
His 369	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	174692.3
Branched	Number of molecules	1
	Total formula weight	424.4
Non-Polymers*	Number of molecules	2
	Total formula weight	857.3
All*	Total formula weight	175974.0

*Water molecules are not included.