scPDB - 3sls entry

Protein Data Bank Entry:

PDB ID : 3sls

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2011-06-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dual specificity mitogen-activated protein kinase kinase 1
ID:	MP2K1_HUMAN
AC:	Q02750
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.12.2

Chains:

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

Ligand binding site composition:

B-Factor:	45.117
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ANP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.352	958.500

% Hydrophobic	% Polar
47.18	52.82
According to VolSite

Ligand :

HET Code:	77D
Formula:	C22H27FIN4O2S
Molecular weight:	557.443 g/mol
DrugBank ID:	-
Buried Surface Area:	58.82 %
Polar Surface area:	115.08 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-22.4291	44.2931	-32.7991

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
F22	CD	LYS- 97	3.84	0	Hydrophobic	false
C05	CD1	ILE- 99	4.28	0	Hydrophobic	false
C15	CG2	ILE- 99	4.35	0	Hydrophobic	false
C16	CG1	ILE- 99	3.99	0	Hydrophobic	false
C04	CD2	LEU- 101	4.27	0	Hydrophobic	false
C05	CG2	ILE- 111	4.44	0	Hydrophobic	false
S28	CD2	LEU- 115	3.65	0	Hydrophobic	false
C26	CD1	LEU- 118	3.79	0	Hydrophobic	false
I25	CB	VAL- 127	4.19	0	Hydrophobic	false
C05	CG2	ILE- 139	4.3	0	Hydrophobic	false
C05	CD1	ILE- 141	4.4	0	Hydrophobic	false
C20	CD1	ILE- 141	4.32	0	Hydrophobic	false
S28	CD1	ILE- 141	3.93	0	Hydrophobic	false
F22	CG2	ILE- 141	3.78	0	Hydrophobic	false
C23	SD	MET- 143	3.88	0	Hydrophobic	false
F22	CE	MET- 143	3.28	0	Hydrophobic	false
N19	OD1	ASP- 208	3.18	129.42	H-Bond (Ligand Donor)	false
C20	CB	ASP- 208	4.36	0	Hydrophobic	false
I25	CZ	PHE- 209	4.13	0	Hydrophobic	false
O31	N	VAL- 211	2.65	159.37	H-Bond (Protein Donor)	false
N13	O3G	ANP- 400	2.87	165.78	H-Bond (Ligand Donor)	false
N13	O3G	ANP- 400	2.87	0	Ionic (Ligand Cationic)	false
N13	O2G	ANP- 400	3.29	0	Ionic (Ligand Cationic)	false