5HE3: Bovine GRK2

Bovine GRK2 in complex with Gbetagamma subunits and CCG224411. Determined by X-ray diffraction at 2.74 Å resolution. Released 11 May 2016.

Method: X-ray diffraction
Resolution: 2.74 Å
Organisms: Bos taurus, Homo sapiens
Chains: 3
Atoms: 8,263
Mol. weight: 120.49 kDa
Ligands: FF1, MG
Released: 11 May 2016

Explore 5HE3 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5HE3 contains 41 α-helices and 47 β-strands across 3 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: 34 helices, 19 β-strands

Element	Residues	Length	Sheet
α-helix	34-36	3
α-helix	37-39	3
α-helix	40-50	11
α-helix	55-59	5
α-helix	62-75	14
α-helix	80-94	15
α-helix	98-108	11
α-helix	109-114	6
α-helix	115-117	3
α-helix	126-138	13
α-helix	147-156	10
α-helix	157-161	5
α-helix	162-167	6
α-helix	169-181	13
α-helix	188-190	3
β-strand	191-199	9	1
β-strand	203-210	8	1
β-strand	215-223	9	1
α-helix	224-230	7
α-helix	233-246	14
β-strand	254	1	2
β-strand	257-262	6	1
β-strand	266-271	6	1
β-strand	278	1	2
α-helix	279-286	8
α-helix	291-310	20
β-strand	313-314	2	3
α-helix	320-322	3
β-strand	323-325	3	2
β-strand	331-333	3	2
β-strand	340-341	2	3
α-helix	359-362	4
α-helix	371-386	16
α-helix	393-395	3
α-helix	399-407	9
α-helix	419-429	11
α-helix	433-435	3
α-helix	444-448	5
α-helix	458-462	5
α-helix	467-468	2
α-helix	470-473	4
α-helix	500-503	4
β-strand	511-512	2	1
α-helix	514-523	10
α-helix	526-545	20
β-strand	561-568	8	4
β-strand	576-583	8	4
β-strand	587-591	5	4
β-strand	599-602	4	4
β-strand	606-614	9	4
β-strand	617-624	8	4
β-strand	629-633	5	4
α-helix	637-658	22

Chain B: 3 helices, 28 β-strands

Element	Residues	Length	Sheet
α-helix	3-23	21
α-helix	30-33	4
β-strand	47-51	5	5
β-strand	58-63	6	6
β-strand	69-74	6	6
β-strand	78-83	6	6
β-strand	88-94	7	6
β-strand	100-105	6	7
β-strand	111-116	6	7
β-strand	120-125	6	7
β-strand	134-140	7	7
β-strand	146-151	6	8
β-strand	156-161	6	8
β-strand	166-170	5	8
β-strand	175-180	6	8
β-strand	187-192	6	9
β-strand	198-203	6	9
β-strand	208-212	5	9
β-strand	218-222	5	9
β-strand	229-234	6	10
β-strand	240-245	6	10
β-strand	250-254	5	10
β-strand	259-264	6	10
α-helix	272	1
β-strand	273-278	6	11
β-strand	284-289	6	11
β-strand	294-298	5	11
β-strand	304-308	5	11
β-strand	315-320	6	5
β-strand	327-331	5	5
β-strand	336-339	4	5

Chain G: 4 helices, 0 β-strands

Element	Residues	Length
α-helix	9-23	15
α-helix	30-44	15
α-helix	53-55	3
α-helix	56-58	3

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Beta-adrenergic receptor kinase 1	A	protein	641	Bos taurus	P21146 (AlphaFold model)
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1	B	protein	339	Homo sapiens	P62873 (AlphaFold model)
Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2	G	protein	71	Homo sapiens	P59768 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5HE3_1 Beta-adrenergic receptor kinase 1 (chains A)
KKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLKHLEEAKPLVEFYEEI
KKYEKLETEEERLVCSREIFDTYIMKELLACSHPFSKSAIEHVQGHLVKKQVPPDLFQPY
IEEICQNLRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCR
KADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSF
ILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHG
HVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHS
PFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKE
SPFFRSLDWQMVFLQKYPPPLIPPRGEVNAADAFDIGSFDEEDTKGIKLLDSDQELYRNF
PLTISERWQQEVAETVFDTINAETDRLEARKKTKNKQLGHEEDYALGKDCIMHGYMSKMG
NPFLTQWQRRYFYLFPNRLEWRGEGEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQ
FVLQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNKPRS

Sequence of entity 2 (B), FASTA

>5HE3_2 Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1 (chains B)
SELDQLRQEAEQLKNQIRDARKACADATLSQITNNIDPVGRIQMRTRRTLRGHLAKIYAM
HWGTDSRLLVSASQDGKLIIWDSYTTNKVHAIPLRSSWVMTCAYAPSGNYVACGGLDNIC
SIYNLKTREGNVRVSRELAGHTGYLSCCRFLDDNQIVTSSGDTTCALWDIETGQQTTTFT
GHTGDVMSLSLAPDTRLFVSGACDASAKLWDVREGMCRQTFTGHESDINAICFFPNGNAF
ATGSDDATCRLFDLRADQELMTYSHDNIICGITSVSFSKSGRLLLAGYDDFNCNVWDALK
ADRAGVLAGHDNRVSCLGVTDDGMAVATGSWDSFLKIWN

Sequence of entity 3 (G), FASTA

>5HE3_3 Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (chains G)
MASNNTASIAQARKLVEQLKMEANIDRIKVSKAAADLMAYCEAHAKEDPLLTPVPASENP
FREKKFFCAIL

Ligands and cofactors

ID	Name	Formula	Copies
FF1	(4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1…	C30 H29 F N6 O3	1
MG	Magnesium ion	Mg	1

Primary citation

Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors. Waldschmidt, H.V., Homan, K.T., Cruz-Rodriguez, O. et al. J Med Chem (2016) 59:3793-3807. DOI 10.1021/acs.jmedchem.5b02000 · PubMed

Other PDB entries of the same protein (UniProt P21146 (AlphaFold model), which also has an AlphaFold model), best resolution first:

3PVU 2.48 Å, Bovine GRK2 in complex with Gbetagamma subunits and a selective kinase inhibitor (CMPD101)
3PVW 2.49 Å, Bovine GRK2 in complex with Gbetagamma subunits and a selective kinase inhibitor…
1OMW 2.5 Å, Crystal Structure of the complex between G Protein-Coupled Receptor Kinase 2 and…
5HE0 2.56 Å, Bovine GRK2 in complex with Gbetagamma subunits and CCG215022
3PSC 2.67 Å, Bovine GRK2 in complex with Gbetagamma subunits
5HE2 2.79 Å, Bovine GRK2 in complex with Gbetagamma subunits and CCG224406
8JPD 2.81 Å, Focused refinement structure of GRK2 in NTSR1-GRK2-Galpha(q) complexes
5UKM 3.03 Å, bovine GRK2 in complex with human Gbetagamma subunits and CCG258208 (14as)
2BCJ 3.06 Å, Crystal Structure of G Protein-Coupled Receptor Kinase 2 in Complex with Galpha-q and…
8JPB 3.07 Å, cryo-EM structure of NTSR1-GRK2-Galpha(q) complexes 1
8JPC 3.07 Å, cryo-EM structure of NTSR1-GRK2-Galpha(q) complexes 2
3UZT 3.51 Å, Structure of the C13.18 RNA Aptamer in Complex with G Protein-Coupled Receptor Kinase 2

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