scPDB - 4ibm entry

Protein Data Bank Entry:

PDB ID : 4ibm

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-12-08

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:	23.023
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.070	394.875

% Hydrophobic	% Polar
56.41	43.59
According to VolSite

Ligand :

HET Code:	IR1
Formula:	C18H10N6O
Molecular weight:	326.312 g/mol
DrugBank ID:	-
Buried Surface Area:	68.94 %
Polar Surface area:	84.87 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
4.31044	-9.46004	6.9162

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
C1	CB	VAL- 1010	3.94	0	Hydrophobic	false
C17	CG1	VAL- 1010	4.02	0	Hydrophobic	false
C2	CG2	VAL- 1010	3.64	0	Hydrophobic	false
C16	CB	ALA- 1028	3.84	0	Hydrophobic	false
N25	O	GLU- 1077	2.75	166.49	H-Bond (Ligand Donor)	false
N14	N	MET- 1079	2.92	155.8	H-Bond (Protein Donor)	false
C16	CE	MET- 1139	3.59	0	Hydrophobic	false
C5	CE	MET- 1139	4.05	0	Hydrophobic	false
O28	OD2	ASP- 1150	2.55	166.55	H-Bond (Ligand Donor)	false
C3	CB	MET- 1153	4.12	0	Hydrophobic	false
C4	CG2	THR- 1154	3.98	0	Hydrophobic	false
C4	CD1	ILE- 1157	3.99	0	Hydrophobic	false