scPDB - 4g3f entry

Protein Data Bank Entry:

PDB ID : 4g3f

Resolution :1.640 Å

Experimental Method : X-ray

Deposition Date : 2012-07-13

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 kinase kinase 14
ID:	M3K14_MOUSE
AC:	Q9WUL6
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.7.11.25

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	19.403
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.277	354.375

% Hydrophobic	% Polar
48.57	51.43
According to VolSite

Ligand :

HET Code:	0WB
Formula:	C16H10FN3OS
Molecular weight:	311.334 g/mol
DrugBank ID:	-
Buried Surface Area:	81.09 %
Polar Surface area:	97.18 Å2

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

Mass center Coordinates

X	Y	Z
14.044	11.709	4.58605

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
C18	CG1	VAL- 408	3.51	0	Hydrophobic	false
C8	CG2	VAL- 416	4.11	0	Hydrophobic	false
C7	CG1	VAL- 416	3.82	0	Hydrophobic	false
C16	CG1	VAL- 416	4.2	0	Hydrophobic	false
F6	CB	ALA- 429	3.39	0	Hydrophobic	false
C2	CD	LYS- 431	3.84	0	Hydrophobic	false
C7	CB	LYS- 431	3.83	0	Hydrophobic	false
C4	CB	LYS- 431	3.65	0	Hydrophobic	false
C5	CB	LYS- 431	3.65	0	Hydrophobic	false
O1	OE2	GLU- 442	2.56	162.17	H-Bond (Ligand Donor)	false
C3	CD2	LEU- 457	4.49	0	Hydrophobic	false
C3	CG2	ILE- 469	3.7	0	Hydrophobic	false
C4	CB	MET- 471	3.76	0	Hydrophobic	false
F6	CB	MET- 471	3.46	0	Hydrophobic	false
C16	CE	MET- 471	3.9	0	Hydrophobic	false
C7	CE	MET- 471	3.43	0	Hydrophobic	false
N22	N	LEU- 474	3.11	166.4	H-Bond (Protein Donor)	false
C19	CB	SER- 478	3.98	0	Hydrophobic	false
C15	CD2	LEU- 524	3.62	0	Hydrophobic	false
C16	CD1	LEU- 524	3.52	0	Hydrophobic	false
C19	CD2	LEU- 524	3.88	0	Hydrophobic	false
S14	SG	CYS- 535	3.84	0	Hydrophobic	false
N9	OD2	ASP- 536	2.92	161.88	H-Bond (Ligand Donor)	false
S14	CB	ASP- 536	3.68	0	Hydrophobic	false
C2	CB	ASP- 536	4.45	0	Hydrophobic	false
O1	O	HOH- 824	3.44	122.66	H-Bond (Ligand Donor)	false