3OE6

Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	C-X-C chemokine receptor type 4, Lysozyme Chimera	polymer	508	57537.4	1	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	(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate	non-polymer		406.7	1	Chemie (ITD)
3	A	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	3	Chemie (OLC)
4	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)

Sequence modifications

A: 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: 1002 - 1161 (UniProt: P00720)

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

A: 230 - 325 (UniProt: P61073)

PDB	External Database	Details
Gly 900	-	linker
Ser 901	-	linker
Gly 1200	-	linker
Ser 1201	-	linker
Gly 326	-	expression tag
Arg 327	-	expression tag
Pro 328	-	expression tag
Leu 329	-	expression tag
Glu 330	-	expression tag
Val 331	-	expression tag
Leu 332	-	expression tag
Phe 333	-	expression tag
Gln 334	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	57537.4
Non-Polymers*	Number of molecules	5
	Total formula weight	1568.4
All*	Total formula weight	59105.8

*Water molecules are not included.