scPDB - 3fi3 entry

Protein Data Bank Entry:

PDB ID : 3fi3

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2008-12-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mitogen-activated protein kinase 10
ID:	MK10_HUMAN
AC:	P53779
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

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

Ligand binding site composition:

B-Factor:	36.525
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.441	455.625

% Hydrophobic	% Polar
63.70	36.30
According to VolSite

Ligand :

HET Code:	JK2
Formula:	C29H25FN4O4
Molecular weight:	512.532 g/mol
DrugBank ID:	-
Buried Surface Area:	55.49 %
Polar Surface area:	86.64 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-32.6901	-35.8373	-11.7764

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
C01	CD	LYS- 68	4.15	0	Hydrophobic	false
C36	CD1	ILE- 70	4.01	0	Hydrophobic	false
C08	CG2	ILE- 70	3.59	0	Hydrophobic	false
C10	CG1	VAL- 78	4.3	0	Hydrophobic	false
C26	CG1	VAL- 78	3.91	0	Hydrophobic	false
C32	CB	ALA- 80	4.1	0	Hydrophobic	false
C10	CB	ALA- 91	4.41	0	Hydrophobic	false
C35	CB	ALA- 91	3.76	0	Hydrophobic	false
C28	CD	LYS- 93	3.55	0	Hydrophobic	false
C05	CB	LYS- 93	3.56	0	Hydrophobic	false
C07	CE	MET- 115	4.02	0	Hydrophobic	false
C07	CD1	ILE- 124	3.34	0	Hydrophobic	false
C04	CD2	LEU- 126	4.11	0	Hydrophobic	false
C07	CD1	LEU- 144	4.27	0	Hydrophobic	false
C04	CB	LEU- 144	3.59	0	Hydrophobic	false
C05	CG	MET- 146	3.68	0	Hydrophobic	false
C17	SD	MET- 146	3.73	0	Hydrophobic	false
C10	SD	MET- 146	3.91	0	Hydrophobic	false
C16	CD1	LEU- 148	4.02	0	Hydrophobic	false
C02	CD2	LEU- 148	3.91	0	Hydrophobic	false
C03	CD2	LEU- 148	4.06	0	Hydrophobic	false
C33	CD2	LEU- 148	3.52	0	Hydrophobic	false
N19	N	MET- 149	3.07	155.43	H-Bond (Protein Donor)	false
N20	O	MET- 149	2.84	127.71	H-Bond (Ligand Donor)	false
C06	CB	ASN- 152	4.38	0	Hydrophobic	false
C36	CG1	VAL- 196	3.95	0	Hydrophobic	false
C09	CG1	VAL- 196	3.81	0	Hydrophobic	false
F38	CB	LEU- 206	3.89	0	Hydrophobic	false
C31	CD1	LEU- 206	4.36	0	Hydrophobic	false
C26	CD1	LEU- 206	3.34	0	Hydrophobic	false