scPDB - 3tti entry

Protein Data Bank Entry:

PDB ID : 3tti

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-09-14

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:	31.140
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.363	1366.875

% Hydrophobic	% Polar
47.41	52.59
According to VolSite

Ligand :

HET Code:	KBI
Formula:	C21H23F3N6O2
Molecular weight:	448.442 g/mol
DrugBank ID:	DB11798
Buried Surface Area:	68.15 %
Polar Surface area:	97.12 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-21.5792	9.34359	-32.1869

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
C11	CB	ILE- 70	4.08	0	Hydrophobic	false
C16	CD1	ILE- 70	4.27	0	Hydrophobic	false
C7	CD1	ILE- 70	3.91	0	Hydrophobic	false
F3	CG1	VAL- 78	3.48	0	Hydrophobic	false
C6	CG2	VAL- 78	4.42	0	Hydrophobic	false
C13	CG2	VAL- 78	3.72	0	Hydrophobic	false
C16	CB	VAL- 78	4.01	0	Hydrophobic	false
F3	CB	ALA- 91	3.36	0	Hydrophobic	false
C21	CD	LYS- 93	3.98	0	Hydrophobic	false
C17	CB	LYS- 93	3.64	0	Hydrophobic	false
C20	CD	LYS- 93	4.06	0	Hydrophobic	false
F2	SD	MET- 115	3.63	0	Hydrophobic	false
C20	CD1	ILE- 124	3.29	0	Hydrophobic	false
F2	CD2	LEU- 126	3.55	0	Hydrophobic	false
F2	CB	LEU- 144	3.37	0	Hydrophobic	false
F3	CG	MET- 146	3.85	0	Hydrophobic	false
C18	CG	MET- 146	3.75	0	Hydrophobic	false
C19	SD	MET- 146	4.17	0	Hydrophobic	false
C17	SD	MET- 146	3.64	0	Hydrophobic	false
N1	N	MET- 149	3.02	153.88	H-Bond (Protein Donor)	false
N6	O	MET- 149	2.89	165.09	H-Bond (Ligand Donor)	false
O1	NE2	GLN- 155	2.79	164.32	H-Bond (Protein Donor)	false
C8	CG1	VAL- 196	4.47	0	Hydrophobic	false
F1	CB	LEU- 206	3.36	0	Hydrophobic	false
C21	CD1	LEU- 206	4.17	0	Hydrophobic	false
C14	CD1	LEU- 206	3.5	0	Hydrophobic	false