scPDB - 2yiw entry

Protein Data Bank Entry:

PDB ID : 2yiw

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2011-05-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.400	9.400	9.400	0.000	9.400	1

List of CHEMBLId :

CHEMBL1938736

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:	30.170
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.525	371.250

% Hydrophobic	% Polar
60.00	40.00
According to VolSite

Ligand :

HET Code:	YIW
Formula:	C30H33N7OS
Molecular weight:	539.694 g/mol
DrugBank ID:	-
Buried Surface Area:	67.25 %
Polar Surface area:	114.43 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-1.20938	1.66731	16.7595

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
C1	CG2	VAL- 30	3.66	0	Hydrophobic	false
C13	CG1	VAL- 38	3.89	0	Hydrophobic	false
S11	CG2	VAL- 38	3.99	0	Hydrophobic	false
C13	CB	ALA- 51	3.79	0	Hydrophobic	false
C17	CD	LYS- 53	3.99	0	Hydrophobic	false
C14	CB	LYS- 53	3.5	0	Hydrophobic	false
C31	CG	ARG- 67	3.97	0	Hydrophobic	false
C30	CD	ARG- 70	4.13	0	Hydrophobic	false
N19	OE2	GLU- 71	2.78	143.86	H-Bond (Ligand Donor)	false
N22	OE2	GLU- 71	2.84	143.9	H-Bond (Ligand Donor)	false
C30	CB	GLU- 71	3.57	0	Hydrophobic	false
C28	CG	GLU- 71	3.89	0	Hydrophobic	false
C29	CD1	LEU- 74	3.68	0	Hydrophobic	false
C16	CD2	LEU- 75	4.07	0	Hydrophobic	false
C35	CG	MET- 78	3.82	0	Hydrophobic	false
C35	CG1	VAL- 83	4.36	0	Hydrophobic	false
C17	CD1	ILE- 84	3.52	0	Hydrophobic	false
C16	CD1	ILE- 84	3.6	0	Hydrophobic	false
C15	CB	LEU- 104	3.68	0	Hydrophobic	false
C14	CG2	THR- 106	3.65	0	Hydrophobic	false
N5	N	MET- 109	3.25	146.44	H-Bond (Protein Donor)	false
N6	N	MET- 109	2.84	162.43	H-Bond (Protein Donor)	false
N5	N	GLY- 110	3.18	168.52	H-Bond (Protein Donor)	false
C36	CG2	ILE- 146	4.43	0	Hydrophobic	false
C37	CG2	ILE- 166	4.03	0	Hydrophobic	false
S11	CD2	LEU- 167	4.26	0	Hydrophobic	false
O21	N	ASP- 168	3.01	176.65	H-Bond (Protein Donor)	false
C33	CB	ASP- 168	3.97	0	Hydrophobic	false
S11	CE1	PHE- 169	4.09	0	Hydrophobic	false
C2	CE2	PHE- 169	3.74	0	Hydrophobic	false