scPDB - 3i81 entry

Protein Data Bank Entry:

PDB ID : 3i81

Resolution :2.080 Å

Experimental Method : X-ray

Deposition Date : 2009-07-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Insulin-like growth factor 1 receptor
ID:	IGF1R_HUMAN
AC:	P08069
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:	20.939
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.334	459.000

% Hydrophobic	% Polar
53.68	46.32
According to VolSite

Ligand :

HET Code:	EBI
Formula:	C23H24FN9O
Molecular weight:	461.495 g/mol
DrugBank ID:	-
Buried Surface Area:	70.14 %
Polar Surface area:	116.13 Å2

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

Mass center Coordinates

X	Y	Z
-15.2846	3.41071	10.8523

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
C27	CB	LEU- 975	3.93	0	Hydrophobic	false
C27	CB	VAL- 983	3.53	0	Hydrophobic	false
C8	CG1	VAL- 983	4.19	0	Hydrophobic	false
C8	CB	ALA- 1001	3.52	0	Hydrophobic	false
C8	CG	LYS- 1003	4.05	0	Hydrophobic	false
C9	CD	LYS- 1003	4.19	0	Hydrophobic	false
C7	CG1	VAL- 1033	4.47	0	Hydrophobic	false
C8	CB	MET- 1049	3.55	0	Hydrophobic	false
N5	O	GLU- 1050	2.88	156.48	H-Bond (Ligand Donor)	false
N1	N	MET- 1052	3.1	150.46	H-Bond (Protein Donor)	false
N6	O	MET- 1052	3.09	138.76	H-Bond (Ligand Donor)	false
C29	CB	ASP- 1056	4.3	0	Hydrophobic	false
F34	CB	ASN- 1110	4.21	0	Hydrophobic	false
F34	CG	MET- 1112	4.18	0	Hydrophobic	false
C29	SD	MET- 1112	3.7	0	Hydrophobic	false
N32	N	ASP- 1123	3.27	131.35	H-Bond (Protein Donor)	false
C7	CB	ASP- 1123	4.07	0	Hydrophobic	false
C9	CE	MET- 1126	4.24	0	Hydrophobic	false
C29	CB	MET- 1126	4.31	0	Hydrophobic	false