scPDB - 3rin entry

Protein Data Bank Entry:

PDB ID : 3rin

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-04-14

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 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:	35.770
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.131	401.625

% Hydrophobic	% Polar
64.71	35.29
According to VolSite

Ligand :

HET Code:	I2O
Formula:	C23H24N2O2
Molecular weight:	360.449 g/mol
DrugBank ID:	-
Buried Surface Area:	80.52 %
Polar Surface area:	58.2 Å2

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

Mass center Coordinates

X	Y	Z
2.97278	31.1696	29.8601

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
CAX	CG2	VAL- 30	3.76	0	Hydrophobic	false
CAR	CB	TYR- 35	3.78	0	Hydrophobic	false
CAX	CE1	TYR- 35	3.92	0	Hydrophobic	false
CAZ	CZ	TYR- 35	3.32	0	Hydrophobic	false
CAG	CG1	VAL- 38	4.35	0	Hydrophobic	false
CAR	CG1	VAL- 38	4.36	0	Hydrophobic	false
CAS	CG2	VAL- 38	4.12	0	Hydrophobic	false
CAG	CB	ALA- 51	3.63	0	Hydrophobic	false
CAQ	CB	ALA- 51	4.28	0	Hydrophobic	false
CAO	CB	ALA- 51	3.79	0	Hydrophobic	false
CAA	CD	LYS- 53	3.93	0	Hydrophobic	false
CAG	CB	LYS- 53	3.75	0	Hydrophobic	false
NAI	OE2	GLU- 71	3.01	157.94	H-Bond (Ligand Donor)	false
CAL	CG	GLU- 71	3.69	0	Hydrophobic	false
CAL	CB	LEU- 74	4.15	0	Hydrophobic	false
CAK	CD2	LEU- 75	4.09	0	Hydrophobic	false
CAL	CG	LEU- 75	4.03	0	Hydrophobic	false
CAF	CD1	LEU- 75	3.68	0	Hydrophobic	false
CAE	CG2	ILE- 84	4.36	0	Hydrophobic	false
CAK	CG2	ILE- 84	4.34	0	Hydrophobic	false
CAO	CG1	ILE- 84	4.4	0	Hydrophobic	false
CAA	CB	LEU- 104	4.45	0	Hydrophobic	false
CAG	CG2	THR- 106	3.96	0	Hydrophobic	false
CAA	CG2	THR- 106	3.58	0	Hydrophobic	false
NAT	O	HIS- 107	3.13	155.88	H-Bond (Ligand Donor)	false
CAX	CD1	LEU- 108	3.75	0	Hydrophobic	false
OAW	N	MET- 109	2.7	165.06	H-Bond (Protein Donor)	false
OAW	N	GLY- 110	3.2	163.22	H-Bond (Protein Donor)	false
CBA	CB	ALA- 157	3.87	0	Hydrophobic	false
CAD	CD2	LEU- 167	4.25	0	Hydrophobic	false
CBA	CD1	LEU- 167	4.34	0	Hydrophobic	false
CAO	CD2	LEU- 167	3.94	0	Hydrophobic	false
CAR	CD1	LEU- 167	4.07	0	Hydrophobic	false
OAM	N	ASP- 168	2.68	159.5	H-Bond (Protein Donor)	false
CAK	CE1	PHE- 169	3.24	0	Hydrophobic	false
CAK	CD1	LEU- 171	4.35	0	Hydrophobic	false
CAL	CG	LEU- 171	4.22	0	Hydrophobic	false