scPDB - 3gcq entry

Protein Data Bank Entry:

PDB ID : 3gcq

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-02-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.470	6.470	6.470	0.000	6.470	1

List of CHEMBLId :

CHEMBL497033

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:	29.342
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.334	519.750

% Hydrophobic	% Polar
62.34	37.66
According to VolSite

Ligand :

HET Code:	1BU
Formula:	C29H30N8O
Molecular weight:	506.601 g/mol
DrugBank ID:	-
Buried Surface Area:	61.61 %
Polar Surface area:	122.78 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-1.49618	-3.26774	-17.3887

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
NAE	O	VAL- 30	3.5	138.72	H-Bond (Ligand Donor)	false
CAO	CG2	VAL- 30	3.75	0	Hydrophobic	false
CAS	CG1	VAL- 38	3.75	0	Hydrophobic	false
C5	CB	ALA- 51	4	0	Hydrophobic	false
CAM	CD	LYS- 53	3.93	0	Hydrophobic	false
CAI	CG	ARG- 67	4.15	0	Hydrophobic	false
CAG	CG	ARG- 70	4.37	0	Hydrophobic	false
NAX	OE1	GLU- 71	2.92	143.79	H-Bond (Ligand Donor)	false
NAW	OE1	GLU- 71	2.75	151.07	H-Bond (Ligand Donor)	false
CAG	CB	GLU- 71	3.59	0	Hydrophobic	false
CAQ	CG	GLU- 71	3.99	0	Hydrophobic	false
CAD	CD1	LEU- 74	4.45	0	Hydrophobic	false
CAJ	CD1	LEU- 74	3.64	0	Hydrophobic	false
CAB	CG	MET- 78	3.71	0	Hydrophobic	false
CAC	CG1	VAL- 83	4.4	0	Hydrophobic	false
CAB	CG1	VAL- 83	4.3	0	Hydrophobic	false
CAK	CD1	ILE- 84	4.43	0	Hydrophobic	false
CAL	CD1	ILE- 84	4.04	0	Hydrophobic	false
N1	OG1	THR- 106	3.32	128.8	H-Bond (Protein Donor)	false
CAP	CD1	LEU- 108	3.71	0	Hydrophobic	false
N3	N	MET- 109	2.82	160.85	H-Bond (Protein Donor)	false
CAC	CD1	ILE- 141	4.18	0	Hydrophobic	false
CAD	CG2	ILE- 146	4.43	0	Hydrophobic	false
CAC	CG2	ILE- 166	3.95	0	Hydrophobic	false
CAL	CD1	LEU- 167	4.11	0	Hydrophobic	false
OAF	N	ASP- 168	2.96	163.44	H-Bond (Protein Donor)	false
CAQ	CB	ASP- 168	3.82	0	Hydrophobic	false