4MBS: CCR5 Chemokine Receptor

Crystal Structure of the CCR5 Chemokine Receptor. Determined by X-ray diffraction at 2.71 Å resolution. Released 11 Sept 2013.

Method: X-ray diffraction
Resolution: 2.71 Å
Organisms: Homo sapiens, Clostridium pasteurianum
Chains: 2
Atoms: 5,764
Mol. weight: 99.76 kDa
Ligands: MRV, ZN, OLC
Released: 11 Sept 2013

Explore 4MBS in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4MBS contains 42 α-helices and 16 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 21 helices, 7 β-strands

Element	Residues	Length	Sheet
α-helix	26-53	28
α-helix	54-58	5
α-helix	64-91	28
α-helix	98-131	34
α-helix	133-139	7
α-helix	142-165	24
β-strand	167-172	6	1
β-strand	175-180	6	1
α-helix	182-183	2
α-helix	187-199	13
α-helix	200-204	5
α-helix	205-223	19
β-strand	1004-1006	3	2
β-strand	1012-1013	2	2
β-strand	1019	1	3
α-helix	1020-1022	3
β-strand	1024	1	3
α-helix	1030-1032	3
α-helix	1046-1048	3
β-strand	1049-1051	3	2
α-helix	1052-1054	3
α-helix	229-232	4
α-helix	234-259	26
α-helix	261-264	4
α-helix	269-288	20
α-helix	289-291	3
α-helix	293-300	8
α-helix	302-312	11

Chain B: 21 helices, 9 β-strands

Element	Residues	Length	Sheet
α-helix	26-57	32
α-helix	64-91	28
α-helix	98-131	34
α-helix	133-139	7
α-helix	142-165	24
β-strand	167-172	6	4
β-strand	175-180	6	4
α-helix	182-183	2
α-helix	187-199	13
α-helix	200-204	5
α-helix	205-1001	20
β-strand	1004-1006	3	5
α-helix	1011	1
β-strand	1012-1013	2	5
β-strand	1019	1	6
α-helix	1020-1022	3
β-strand	1024	1	6
α-helix	1030-1032	3
β-strand	1038	1	7
β-strand	1045	1	7
α-helix	1046-1048	3
β-strand	1049-1051	3	5
α-helix	1052-1054	3
α-helix	229-232	4
α-helix	234-259	26
α-helix	261-264	4
α-helix	269-288	20
α-helix	289-291	3
α-helix	293-300	8
α-helix	302-310	9

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Chimera protein of C-C chemokine receptor type 5 and Rubredoxin	A, B	protein	414	Homo sapiens, Clostridium pasteurianum	P00268 (AlphaFold model), P51681 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4MBS_1 Chimera protein of C-C chemokine receptor type 5 and Rubredoxin (chains A, B)
GAPDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINY
KRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFF
IILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPNIIFTRSQKEGLHYTC
SSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRMKKYTCTVCGYIYNP
EDGDPDNGVNPGTDFKDIPDDWVCPLCGVGKDQFEEVEEEKKRHRDVRLIFTIMIVYFLF
WAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEEFRNY
LLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGLGRPLEVLFQ

Ligands and cofactors

ID	Name	Formula	Copies
MRV	4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-…	C29 H41 F2 N5 O	2
ZN	Zinc ion	Zn	2
OLC	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	C21 H40 O4	10

Primary citation

Structure of the CCR5 chemokine receptor-HIV entry inhibitor maraviroc complex. Tan, Q., Zhu, Y., Li, J. et al. Science (2013) 341:1387-1390. DOI 10.1126/science.1241475 · PubMed

Other PDB entries of the same protein (UniProt P00268 (AlphaFold model), which also has an AlphaFold model), best resolution first:

2PVE 0.79 Å, NMR and X-ray Analysis of Structural Additivity in Metal Binding Site-Swapped Hybrids of…
1IRO 1.1 Å, Rubredoxin (oxidized, fe(iii)) at 1.1 Å resolution
1IRN 1.2 Å, Rubredoxin (ZN-substituted) at 1.2 Å resolution
4RXN 1.2 Å, Crystallographic refinement of rubredoxin at 1.2 Å resolution
5RXN 1.2 Å, Combined crystallographic refinement and energy minimization of rubredoxin at 1.2 Å…
1SMM 1.36 Å, Crystal Structure of Cp Rd L41A mutant in oxidized state
1SMW 1.38 Å, Crystal Structure of Cp Rd L41A mutant in reduced state 2 (soaked)
1SMU 1.43 Å, Crystal Structure of Cp Rd L41A mutant in reduced state 1 (drop-reduced)
1B13 1.5 Å, Clostridium pasteurianum rubredoxin G10A mutant
1FHH 1.5 Å, X-ray crystal structure of oxidized rubredoxin
1FHM 1.5 Å, X-ray crystal structure of reduced rubredoxin
1R0I 1.5 Å, cadmium-substituted rubredoxin

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4MBS is part of these collections:

GPCRs and cell signaling

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