scPDB - 1m7q entry

Protein Data Bank Entry:

PDB ID : 1m7q

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2002-07-22

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 14
ID:	MK14_HUMAN
AC:	Q16539
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	47.309
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.891	469.125

% Hydrophobic	% Polar
53.24	46.76
According to VolSite

Ligand :

HET Code:	DQO
Formula:	C24H21Cl2F2N4O
Molecular weight:	490.353 g/mol
DrugBank ID:	DB02873
Buried Surface Area:	57.02 %
Polar Surface area:	52.19 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
44.8082	32.3247	31.1808

Binding mode :

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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
CL38	CG2	VAL- 30	4.18	0	Hydrophobic	false
C40	CZ	TYR- 35	4.12	0	Hydrophobic	false
F36	CG2	VAL- 38	3.8	0	Hydrophobic	false
C1	CB	ALA- 51	4.39	0	Hydrophobic	false
F36	CB	ALA- 51	3.51	0	Hydrophobic	false
C22	CD	LYS- 53	4.4	0	Hydrophobic	false
F36	CB	LYS- 53	3.62	0	Hydrophobic	false
C21	CD2	LEU- 75	4.26	0	Hydrophobic	false
F37	CD1	LEU- 75	3.56	0	Hydrophobic	false
C21	CG1	ILE- 84	4.29	0	Hydrophobic	false
F37	CD1	LEU- 86	4.11	0	Hydrophobic	false
F37	CD1	LEU- 104	4.19	0	Hydrophobic	false
C22	CB	LEU- 104	4.21	0	Hydrophobic	false
F37	CB	THR- 106	4.2	0	Hydrophobic	false
C24	CG2	THR- 106	3.47	0	Hydrophobic	false
C23	CG2	THR- 106	3.47	0	Hydrophobic	false
N13	O	HIS- 107	2.88	158.99	H-Bond (Ligand Donor)	false
CL38	CD1	LEU- 108	3.89	0	Hydrophobic	false
O18	N	GLY- 110	3.02	155.7	H-Bond (Protein Donor)	false
C29	CB	ASP- 112	4.24	0	Hydrophobic	false
CL39	CB	ASP- 112	4.5	0	Hydrophobic	false
C28	CB	ALA- 157	4.46	0	Hydrophobic	false
CL39	CD2	LEU- 167	3.68	0	Hydrophobic	false
C20	CD2	LEU- 167	4.29	0	Hydrophobic	false
C1	CD2	LEU- 167	3.54	0	Hydrophobic	false