scPDB - 3gc7 entry

Protein Data Bank Entry:

PDB ID : 3gc7

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2009-02-21

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:	18.839
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.031	465.750

% Hydrophobic	% Polar
60.14	39.86
According to VolSite

Ligand :

HET Code:	B45
Formula:	C28H28Cl3FN3O
Molecular weight:	547.899 g/mol
DrugBank ID:	-
Buried Surface Area:	55.77 %
Polar Surface area:	36.78 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
21.7062	13.3395	31.9651

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
C1	CG2	VAL- 30	4.37	0	Hydrophobic	false
CL8	CG2	VAL- 30	3.96	0	Hydrophobic	false
C33	CE1	TYR- 35	3.83	0	Hydrophobic	false
C35	CD2	TYR- 35	3.29	0	Hydrophobic	false
C33	CG2	VAL- 38	4.07	0	Hydrophobic	false
CL8	CG1	VAL- 38	4.02	0	Hydrophobic	false
CL26	CG1	VAL- 38	3.61	0	Hydrophobic	false
C17	CG2	VAL- 38	4.22	0	Hydrophobic	false
C13	CB	ALA- 51	4.34	0	Hydrophobic	false
CL8	CB	ALA- 51	3.92	0	Hydrophobic	false
CL26	CB	ALA- 51	3.45	0	Hydrophobic	false
CL26	CB	LYS- 53	3.82	0	Hydrophobic	false
C24	CB	LYS- 53	3.75	0	Hydrophobic	false
C22	CD2	LEU- 75	4.33	0	Hydrophobic	false
F27	CD1	LEU- 75	3.44	0	Hydrophobic	false
C22	CG2	ILE- 84	3.71	0	Hydrophobic	false
F27	CD2	LEU- 86	3.98	0	Hydrophobic	false
F27	CB	LEU- 104	3.36	0	Hydrophobic	false
CL26	CG2	THR- 106	4.34	0	Hydrophobic	false
C24	CG2	THR- 106	3.51	0	Hydrophobic	false
C24	CG2	THR- 106	3.51	0	Hydrophobic	false
C20	CG2	THR- 106	4.02	0	Hydrophobic	false
N11	O	HIS- 107	2.96	165.98	H-Bond (Ligand Donor)	false
CL8	CD1	LEU- 108	3.58	0	Hydrophobic	false
O15	N	MET- 109	2.71	155.44	H-Bond (Protein Donor)	false
O15	N	GLY- 110	3.07	157.56	H-Bond (Protein Donor)	false
CL7	CB	ASP- 112	4.39	0	Hydrophobic	false
CL7	CB	ALA- 157	3.58	0	Hydrophobic	false
CL7	CD2	LEU- 167	4.11	0	Hydrophobic	false
C21	CD2	LEU- 167	4.1	0	Hydrophobic	false
C13	CD2	LEU- 167	3.71	0	Hydrophobic	false
N31	OD1	ASP- 168	3.58	0	Ionic (Ligand Cationic)	false