scPDB - 4lmn entry

Protein Data Bank Entry:

PDB ID : 4lmn

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-07-10

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
A	100 %

Ligand binding site composition:

B-Factor:	76.773
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ANP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.223	1215.000

% Hydrophobic	% Polar
40.83	59.17
According to VolSite

Ligand :

HET Code:	EUI
Formula:	C21H22F3IN3O2
Molecular weight:	532.318 g/mol
DrugBank ID:	DB05239
Buried Surface Area:	71.9 %
Polar Surface area:	69.18 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
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
32.5347	29.5738	-13.9107

Binding mode :

What is Poseview ?

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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
O20	NZ	LYS- 97	3.2	123.55	H-Bond (Protein Donor)	false
F7	CD	LYS- 97	3.74	0	Hydrophobic	false
F17	CD2	LEU- 115	4.37	0	Hydrophobic	false
F16	CD2	LEU- 115	3.38	0	Hydrophobic	false
F16	CD1	LEU- 118	4.17	0	Hydrophobic	false
C4	CD1	LEU- 118	4.29	0	Hydrophobic	false
C3	CD2	LEU- 118	3.86	0	Hydrophobic	false
C2	CD1	LEU- 118	4.12	0	Hydrophobic	false
I8	CD2	LEU- 118	4.49	0	Hydrophobic	false
I8	CB	VAL- 127	4.06	0	Hydrophobic	false
C1	CG2	ILE- 141	3.88	0	Hydrophobic	false
F7	CD1	ILE- 141	3.43	0	Hydrophobic	false
C10	CD1	ILE- 141	4.13	0	Hydrophobic	false
F7	CE	MET- 143	3.6	0	Hydrophobic	false
C1	SD	MET- 143	3.65	0	Hydrophobic	false
N26	OD1	ASP- 190	2.83	150.43	H-Bond (Ligand Donor)	false
N26	OD1	ASP- 190	2.83	0	Ionic (Ligand Cationic)	false
O24	ND2	ASN- 195	3.21	131.85	H-Bond (Protein Donor)	false
I8	CB	CYS- 207	4.4	0	Hydrophobic	false
C2	CB	CYS- 207	4.31	0	Hydrophobic	false
C22	CB	ASP- 208	4.16	0	Hydrophobic	false
I8	CZ	PHE- 209	3.97	0	Hydrophobic	false
F17	CG1	VAL- 211	4.03	0	Hydrophobic	false
F16	CG1	VAL- 211	3.98	0	Hydrophobic	false
F17	CB	SER- 212	3.62	0	Hydrophobic	false
C11	CD2	LEU- 215	3.81	0	Hydrophobic	false
C12	CD2	LEU- 215	3.68	0	Hydrophobic	false
C13	CG1	ILE- 216	4.2	0	Hydrophobic	false
C30	CE	MET- 219	3.92	0	Hydrophobic	false
C29	CB	MET- 219	4.27	0	Hydrophobic	false
C14	SD	MET- 219	3.95	0	Hydrophobic	false
O24	O3G	ANP- 501	2.8	164.34	H-Bond (Ligand Donor)	false
N26	O2G	ANP- 501	3.41	0	Ionic (Ligand Cationic)	false