scPDB - 3iph entry

Protein Data Bank Entry:

PDB ID : 3iph

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-08-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.600	7.600	7.600	0.000	7.600	1

List of CHEMBLId :

CHEMBL1232887

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:	32.432
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.298	496.125

% Hydrophobic	% Polar
53.06	46.94
According to VolSite

Ligand :

HET Code:	G11
Formula:	C21H23N3O2
Molecular weight:	349.426 g/mol
DrugBank ID:	-
Buried Surface Area:	71.76 %
Polar Surface area:	71.09 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
42.3913	31.4536	33.2403

Binding mode :

What is Poseview ?

2D View
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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
C9	CG1	VAL- 38	4.19	0	Hydrophobic	false
C9	CB	ALA- 51	3.74	0	Hydrophobic	false
C11	CB	ALA- 51	4.15	0	Hydrophobic	false
C9	CB	LYS- 53	3.81	0	Hydrophobic	false
N15	OE2	GLU- 71	2.87	150.91	H-Bond (Ligand Donor)	false
C22	CG	GLU- 71	3.6	0	Hydrophobic	false
C22	CB	LEU- 74	4.36	0	Hydrophobic	false
C7	CD2	LEU- 75	4.37	0	Hydrophobic	false
C21	CD2	LEU- 75	3.93	0	Hydrophobic	false
C22	CG	LEU- 75	4.04	0	Hydrophobic	false
C13	CD1	LEU- 75	3.66	0	Hydrophobic	false
C3	CG1	ILE- 84	4.47	0	Hydrophobic	false
C21	CG2	ILE- 84	4.35	0	Hydrophobic	false
C5	CD1	ILE- 84	3.88	0	Hydrophobic	false
C8	CB	LEU- 104	4.24	0	Hydrophobic	false
C5	CB	THR- 106	4.08	0	Hydrophobic	false
C9	CG2	THR- 106	4.23	0	Hydrophobic	false
C4	CG2	THR- 106	3.95	0	Hydrophobic	false
C11	CE	MET- 109	3.96	0	Hydrophobic	false
O20	N	MET- 109	2.83	164.67	H-Bond (Protein Donor)	false
C25	CB	ASP- 112	4.05	0	Hydrophobic	false
C25	CB	ALA- 157	4.17	0	Hydrophobic	false
C14	CD1	LEU- 167	4.09	0	Hydrophobic	false
C5	CD2	LEU- 167	3.84	0	Hydrophobic	false
O16	N	ASP- 168	2.83	159.33	H-Bond (Protein Donor)	false
C21	CE1	PHE- 169	3.64	0	Hydrophobic	false
C22	CD2	LEU- 171	4.24	0	Hydrophobic	false