scPDB - 3cjg entry

Protein Data Bank Entry:

PDB ID : 3cjg

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2008-03-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Vascular endothelial growth factor receptor 2
ID:	VGFR2_HUMAN
AC:	P35968
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:	58.080
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.747	708.750

% Hydrophobic	% Polar
45.24	54.76
According to VolSite

Ligand :

HET Code:	KIM
Formula:	C22H24N6O3
Molecular weight:	420.464 g/mol
DrugBank ID:	DB08042
Buried Surface Area:	51.49 %
Polar Surface area:	97.42 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
8.17726	40.7893	7.36639

Binding mode :

What is Poseview ?

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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
C22	CD2	LEU- 838	4.1	0	Hydrophobic	false
C2	CB	LEU- 838	4.42	0	Hydrophobic	false
C4	CD1	LEU- 838	3.97	0	Hydrophobic	false
C19	CD2	LEU- 838	3.85	0	Hydrophobic	false
C9	CG1	VAL- 846	3.72	0	Hydrophobic	false
C7	CB	ALA- 864	3.74	0	Hydrophobic	false
C15	CB	LYS- 866	3.31	0	Hydrophobic	false
N5	OE1	GLU- 883	2.7	148.56	H-Bond (Ligand Donor)	false
C7	CG1	VAL- 897	4.3	0	Hydrophobic	false
C15	CG1	VAL- 912	3.8	0	Hydrophobic	false
C7	CG2	VAL- 914	3.98	0	Hydrophobic	false
C20	CZ	PHE- 916	4.2	0	Hydrophobic	false
N1	O	CYS- 917	2.71	149.3	H-Bond (Ligand Donor)	false
N2	N	CYS- 917	2.86	163.39	H-Bond (Protein Donor)	false
C7	CD1	LEU- 1033	3.46	0	Hydrophobic	false
C1	CD2	LEU- 1033	4.4	0	Hydrophobic	false