scPDB - 3orn entry

Protein Data Bank Entry:

PDB ID : 3orn

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2010-09-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.060	8.840	8.840	0.780	9.620	2

List of CHEMBLId :

CHEMBL1614766

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:	47.752
Number of residues:	42
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:	ANP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.240	648.000

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	3OR
Formula:	C20H19F3IN3O5
Molecular weight:	565.282 g/mol
DrugBank ID:	DB12933
Buried Surface Area:	77.11 %
Polar Surface area:	100.13 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
63.3578	-10.8546	12.8883

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
F19	CD	LYS- 97	3.59	0	Hydrophobic	false
C31	CD	LYS- 97	4.33	0	Hydrophobic	false
O27	NZ	LYS- 97	2.82	132.5	H-Bond (Protein Donor)	false
O29	NZ	LYS- 97	2.97	133.69	H-Bond (Protein Donor)	false
C31	CD1	ILE- 99	3.91	0	Hydrophobic	false
F12	CD2	LEU- 115	3.48	0	Hydrophobic	false
I16	CD2	LEU- 118	4.34	0	Hydrophobic	false
C14	CD1	LEU- 118	3.57	0	Hydrophobic	false
I16	CB	VAL- 127	4.04	0	Hydrophobic	false
C1	CD1	ILE- 141	4.27	0	Hydrophobic	false
C3	CD1	ILE- 141	3.93	0	Hydrophobic	false
F19	CG2	ILE- 141	3.28	0	Hydrophobic	false
C17	SD	MET- 143	3.68	0	Hydrophobic	false
C23	CB	ARG- 189	3.37	0	Hydrophobic	false
C24	CB	ASP- 190	3.99	0	Hydrophobic	false
C15	CB	CYS- 207	4.36	0	Hydrophobic	false
I16	CB	CYS- 207	4.38	0	Hydrophobic	false
C4	CB	ASP- 208	4.48	0	Hydrophobic	false
I16	CE1	PHE- 209	4.01	0	Hydrophobic	false
F10	CG1	VAL- 211	4.13	0	Hydrophobic	false
F12	CG1	VAL- 211	3.22	0	Hydrophobic	false
F10	CB	SER- 212	3.93	0	Hydrophobic	false
F10	CB	LEU- 215	3.88	0	Hydrophobic	false
C1	CD2	LEU- 215	4.17	0	Hydrophobic	false
C6	CG	LEU- 215	3.76	0	Hydrophobic	false
C9	CD2	LEU- 215	3.64	0	Hydrophobic	false
C22	CG2	ILE- 216	4.36	0	Hydrophobic	false
F10	CG1	ILE- 216	4.36	0	Hydrophobic	false
C5	SD	MET- 219	4.29	0	Hydrophobic	false
C31	CE	MET- 219	4.27	0	Hydrophobic	false
C22	CB	ASN- 221	3.98	0	Hydrophobic	false