scPDB - 3eta entry

Protein Data Bank Entry:

PDB ID : 3eta

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2008-10-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Insulin receptor
ID:	INSR_HUMAN
AC:	P06213
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	30.736
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.282	975.375

% Hydrophobic	% Polar
57.79	42.21
According to VolSite

Ligand :

HET Code:	351
Formula:	C33H28N5O2
Molecular weight:	526.608 g/mol
DrugBank ID:	-
Buried Surface Area:	62.67 %
Polar Surface area:	106.68 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	6
Aromatic rings:	6
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
49.7908	15.2485	7.43117

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C4	CB	LEU- 1002	3.7	0	Hydrophobic	false
C6	CD1	LEU- 1002	4.12	0	Hydrophobic	false
C8	CD2	LEU- 1002	4.4	0	Hydrophobic	false
C5	CG1	VAL- 1010	4.47	0	Hydrophobic	false
C40	CG1	VAL- 1010	4.18	0	Hydrophobic	false
C17	CG2	VAL- 1010	4	0	Hydrophobic	false
C39	CB	ALA- 1028	3.91	0	Hydrophobic	false
C19	CD	LYS- 1030	3.67	0	Hydrophobic	false
N21	OE2	GLU- 1047	2.98	169.18	H-Bond (Ligand Donor)	false
C32	CG	GLU- 1047	3.5	0	Hydrophobic	false
C34	CG1	VAL- 1050	3.95	0	Hydrophobic	false
C30	SD	MET- 1051	4.11	0	Hydrophobic	false
C32	SD	MET- 1051	4.45	0	Hydrophobic	false
C26	CE	MET- 1051	3.44	0	Hydrophobic	false
C33	CG	MET- 1051	3.58	0	Hydrophobic	false
C27	CG1	VAL- 1059	3.69	0	Hydrophobic	false
C38	SD	MET- 1076	3.91	0	Hydrophobic	false
N13	O	GLU- 1077	2.81	166.14	H-Bond (Ligand Donor)	false
N11	N	MET- 1079	2.91	166.69	H-Bond (Protein Donor)	false
C28	CD1	LEU- 1123	4.26	0	Hydrophobic	false
C39	SD	MET- 1139	3.79	0	Hydrophobic	false
C38	CE	MET- 1139	3.65	0	Hydrophobic	false
C27	CG2	ILE- 1148	4.35	0	Hydrophobic	false
O23	N	ASP- 1150	2.79	155.72	H-Bond (Protein Donor)	false
C30	CB	ASP- 1150	3.52	0	Hydrophobic	false