3OE8

Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C	C-X-C chemokine receptor type 4, Lysozyme Chimera	polymer	502	56962.8	3	UniProt (P61073) UniProt (P00720) Pfam (PF12109) Pfam (PF00001) Pfam (PF00959) In PDB	Homo Sapiens	CXC-R4, CXCR-4, Stromal cell-derived factor 1 receptor, SDF-1 receptor, Fusin, Leukocyte-derived seven transmembrane domain receptor, LESTR, LCR1, FB22, NPYRL, HM89, Lysis protein, Muramidase, Endolysin
2	A, B, C	(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate	non-polymer		406.7	3	Chemie (ITD)

Sequence modifications

A, B, C: 2 - 229 (UniProt: P61073)

PDB	External Database	Details
Asp -9	-	expression tag
Tyr -8	-	expression tag
Lys -7	-	expression tag
Asp -6	-	expression tag
Asp -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Ala -2	-	expression tag
Gly -1	-	expression tag
Ala 0	-	expression tag
Pro 1	-	expression tag
Trp 125	Leu 125	engineered mutation

A, B, C: 1002 - 1161 (UniProt: P00720)

PDB	External Database	Details
Thr 1054	Cys 1054	engineered mutation
Ala 1097	Cys 1097	engineered mutation

A, B, C: 230 - 319 (UniProt: P61073)

PDB	External Database	Details
Gly 900	-	linker
Ser 901	-	linker
Gly 1200	-	linker
Ser 1201	-	linker
Gly 320	-	expression tag
Arg 321	-	expression tag
Pro 322	-	expression tag
Leu 323	-	expression tag
Glu 324	-	expression tag
Val 325	-	expression tag
Leu 326	-	expression tag
Phe 327	-	expression tag
Gln 328	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	170888.4
Non-Polymers*	Number of molecules	3
	Total formula weight	1220.0
All*	Total formula weight	172108.4

*Water molecules are not included.