5HZN: NVP-AEW541

Structure of NVP-AEW541 in complex with IGF-1R kinase. Determined by X-ray diffraction at 2.2 Å resolution. Released 6 Apr 2016.

Method: X-ray diffraction
Resolution: 2.2 Å
Organism: Homo sapiens
Chains: 8
Atoms: 19,906
Mol. weight: 282.32 kDa
Ligands: 66A
Released: 6 Apr 2016

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

Secondary structure: helices and β-sheets

5HZN contains 154 α-helices and 96 β-strands across 8 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.

Chains A and E: 19 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	990	1	1
α-helix	993-995	3
β-strand	996-1004	9	1
β-strand	1009-1016	8	1
β-strand	1024-1030	7	1
α-helix	1038-1051	14
β-strand	1059	1	2
α-helix	1060-1061	2
β-strand	1062-1066	5	1
β-strand	1073-1077	5	1
β-strand	1083	1	2
α-helix	1084-1090	7
α-helix	1103-1105	3
α-helix	1106-1125	20
α-helix	1135-1137	3
β-strand	1138-1140	3	2
β-strand	1146-1148	3	2
β-strand	1163-1164	2	3
β-strand	1170-1171	2	4
α-helix	1173-1175	3
α-helix	1178-1183	6
α-helix	1188-1204	17
α-helix	1207-1208	2
α-helix	1215-1223	9
α-helix	1228-1231	4
α-helix	1236-1245	10
α-helix	1250-1252	3
α-helix	1254-1255	2
α-helix	1256-1263	8
α-helix	1264-1266	3
α-helix	1271-1274	4

Chain B: 20 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	990	1	5
α-helix	993-995	3
β-strand	996-1004	9	5
β-strand	1009-1019	11	5
β-strand	1022-1031	10	5
α-helix	1038-1050	13
α-helix	1051-1053	3
β-strand	1059	1	6
α-helix	1060-1061	2
β-strand	1062-1066	5	5
β-strand	1073-1077	5	5
β-strand	1083	1	6
α-helix	1084-1090	7
α-helix	1103-1105	3
α-helix	1106-1125	20
α-helix	1135-1137	3
β-strand	1138-1140	3	6
β-strand	1146-1148	3	6
β-strand	1163-1164	2	7
β-strand	1170-1171	2	3
α-helix	1173-1175	3
α-helix	1178-1183	6
α-helix	1188-1204	17
α-helix	1207-1208	2
α-helix	1215-1223	9
α-helix	1228-1231	4
α-helix	1236-1245	10
α-helix	1250-1252	3
α-helix	1254-1255	2
α-helix	1256-1261	6
α-helix	1264-1266	3
α-helix	1271-1274	4

Chains C and G: 18 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	990	1	8
α-helix	993-995	3
β-strand	996-1004	9	8
β-strand	1009-1019	11	8
β-strand	1022-1031	10	8
α-helix	1038-1051	14
β-strand	1059	1	9
α-helix	1060-1061	2
β-strand	1062-1066	5	8
β-strand	1073-1077	5	8
β-strand	1083	1	9
α-helix	1084-1090	7
α-helix	1106-1125	20
α-helix	1135-1137	3
β-strand	1138-1140	3	9
β-strand	1146-1148	3	9
β-strand	1163-1164	2	10
β-strand	1170-1171	2	7
α-helix	1173-1175	3
α-helix	1178-1183	6
α-helix	1188-1204	17
α-helix	1207-1208	2
α-helix	1215-1223	9
α-helix	1228-1231	4
α-helix	1236-1245	10
α-helix	1250-1252	3
α-helix	1254-1255	2
α-helix	1256-1263	8
α-helix	1264-1266	3
α-helix	1271-1274	4

Chains D and F: 20 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	990	1	11
α-helix	993-995	3
β-strand	996-1004	9	11
β-strand	1009-1019	11	11
β-strand	1022-1031	10	11
α-helix	1038-1050	13
α-helix	1051-1053	3
β-strand	1059	1	12
α-helix	1060-1061	2
β-strand	1062-1066	5	11
β-strand	1073-1077	5	11
β-strand	1083	1	12
α-helix	1084-1090	7
α-helix	1103-1105	3
α-helix	1106-1125	20
α-helix	1135-1137	3
β-strand	1138-1140	3	12
β-strand	1146-1148	3	12
β-strand	1163-1164	2	4
β-strand	1170-1171	2	10
α-helix	1173-1175	3
α-helix	1178-1183	6
α-helix	1188-1204	17
α-helix	1207-1208	2
α-helix	1215-1223	9
α-helix	1228-1231	4
α-helix	1236-1245	10
α-helix	1250-1252	3
α-helix	1254-1255	2
α-helix	1256-1263	8
α-helix	1264-1266	3
α-helix	1271-1274	4

Chain H: 20 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	990	1	23
α-helix	993-995	3
β-strand	996-1004	9	23
β-strand	1009-1019	11	23
β-strand	1022-1031	10	23
α-helix	1038-1050	13
α-helix	1051-1053	3
β-strand	1059	1	24
α-helix	1060-1061	2
β-strand	1062-1066	5	23
β-strand	1073-1077	5	23
β-strand	1083	1	24
α-helix	1084-1090	7
α-helix	1103-1105	3
α-helix	1106-1125	20
α-helix	1135-1137	3
β-strand	1138-1140	3	24
β-strand	1146-1148	3	24
β-strand	1163-1164	2	16
β-strand	1170-1171	2	22
α-helix	1173-1175	3
α-helix	1178-1183	6
α-helix	1188-1203	16
α-helix	1207-1208	2
α-helix	1215-1223	9
α-helix	1228-1231	4
α-helix	1236-1245	10
α-helix	1250-1252	3
α-helix	1254-1255	2
α-helix	1256-1263	8
α-helix	1264-1266	3
α-helix	1271-1274	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Insulin-like growth factor 1 receptor	A, B, C, D, E, F, G, H	protein	304	Homo sapiens	P08069 (AlphaFold model)

Sequence of entity 1 (A, B, C, D, E, F, G, H), FASTA

>5HZN_1 Insulin-like growth factor 1 receptor (chains A, B, C, D, E, F, G, H)
AADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMR
ERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPAMANNP
VLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYE
TDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVL
RFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYS
EENK

Ligands and cofactors

ID	Name	Formula	Copies
66A	7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,…	C27 H29 N5 O	8

Water and common crystallization additives (SO4, MES) are not listed.

Primary citation

Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors. Stauffer, F., Cowan-Jacob, S.W., Scheufler, C. et al. Bioorg Med Chem Lett (2016) 26:2065-2067. DOI 10.1016/j.bmcl.2016.02.074 · PubMed

Other PDB entries of the same protein (UniProt P08069 (AlphaFold model), which also has an AlphaFold model), best resolution first:

1P4O 1.5 Å, Structure of Apo unactivated IGF-1R KInase domain at 1.5A resolution.
8PYN 1.71 Å, Human IGF1R with inhibitor 56
3LW0 1.79 Å, IGF-1RK in complex with ligand MSC1609119A-1
5FXS 1.9 Å, IGFR-1R complex with a pyrimidine inhibitor.
2OJ9 2.0 Å, Structure of IGF-1R kinase domain complexed with a benzimidazole inhibitor
3I81 2.08 Å, Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with…
1JQH 2.1 Å, IGF-1 receptor kinase domain
1K3A 2.1 Å, Structure of the Insulin-like Growth Factor 1 Receptor Kinase
3O23 2.1 Å, Human unphosphorylated IGF1-R Kinase domain in complex with an hydantoin inhibitor
4D2R 2.1 Å, Human IGF in complex with a Dyrk1B inhibitor
3NW7 2.11 Å, Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a…
3NW5 2.14 Å, Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a…

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