scPDB - 3gcs entry

Protein Data Bank Entry:

PDB ID : 3gcs

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-02-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.430	6.490	6.430	0.080	6.590	5

List of CHEMBLId :

CHEMBL1336

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:	21.307
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.163	796.500

% Hydrophobic	% Polar
60.59	39.41
According to VolSite

Ligand :

HET Code:	BAX
Formula:	C21H16ClF3N4O3
Molecular weight:	464.825 g/mol
DrugBank ID:	DB00398
Buried Surface Area:	66.05 %
Polar Surface area:	92.35 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-19.1397	-3.42434	19.6285

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
C24	CG2	VAL- 38	3.95	0	Hydrophobic	false
C28	CG1	VAL- 38	4.38	0	Hydrophobic	false
C28	CB	ALA- 51	3.41	0	Hydrophobic	false
C20	CD	LYS- 53	4.2	0	Hydrophobic	false
C24	CD	LYS- 53	4.49	0	Hydrophobic	false
N12	OE2	GLU- 71	3.36	131.61	H-Bond (Ligand Donor)	false
N12	OE1	GLU- 71	3.06	173.98	H-Bond (Ligand Donor)	false
N14	OE2	GLU- 71	2.56	172.87	H-Bond (Ligand Donor)	false
C3	CD2	LEU- 74	4.03	0	Hydrophobic	false
C4	CD1	LEU- 74	3.71	0	Hydrophobic	false
CL11	CD1	LEU- 74	4.27	0	Hydrophobic	false
C5	CD2	LEU- 74	3.68	0	Hydrophobic	false
F9	CD2	LEU- 74	3.98	0	Hydrophobic	false
C21	CD1	LEU- 75	3.88	0	Hydrophobic	false
F9	SD	MET- 78	3.95	0	Hydrophobic	false
F8	CG1	VAL- 83	3.5	0	Hydrophobic	false
C1	CG2	ILE- 84	4.15	0	Hydrophobic	false
F8	CG2	ILE- 84	3.32	0	Hydrophobic	false
C18	CD1	ILE- 84	3.57	0	Hydrophobic	false
C21	CD1	LEU- 104	4.2	0	Hydrophobic	false
C20	CG2	THR- 106	4.24	0	Hydrophobic	false
C28	CG	MET- 109	3.97	0	Hydrophobic	false
O32	N	MET- 109	2.7	156.43	H-Bond (Protein Donor)	false
F10	CD1	ILE- 141	3.38	0	Hydrophobic	false
CL11	CG2	ILE- 146	3.63	0	Hydrophobic	false
CL11	CB	HIS- 148	4.48	0	Hydrophobic	false
F10	CG2	ILE- 166	3.45	0	Hydrophobic	false
C17	CB	LEU- 167	4.42	0	Hydrophobic	false
O15	N	ASP- 168	2.8	173.07	H-Bond (Protein Donor)	false
C3	CB	ASP- 168	3.66	0	Hydrophobic	false
C24	CE2	PHE- 169	3.44	0	Hydrophobic	false