scPDB - 4anb entry

Protein Data Bank Entry:

PDB ID : 4anb

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2012-03-16

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:	52.887
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ACP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.997	658.125

% Hydrophobic	% Polar
50.26	49.74
According to VolSite

Ligand :

HET Code:	YQY
Formula:	C17H16F3IN3O2
Molecular weight:	478.228 g/mol
DrugBank ID:	-
Buried Surface Area:	72.02 %
Polar Surface area:	80.21 Å2

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

Mass center Coordinates

X	Y	Z
27.1713	-21.8734	4.03077

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
O18	NZ	LYS- 97	2.63	129.13	H-Bond (Protein Donor)	false
F15	CD	LYS- 97	4.14	0	Hydrophobic	false
F22	CD2	LEU- 115	4.15	0	Hydrophobic	false
F26	CD2	LEU- 115	3.39	0	Hydrophobic	false
I14	CD2	LEU- 118	4.43	0	Hydrophobic	false
C2	CD1	LEU- 118	3.96	0	Hydrophobic	false
C3	CD1	LEU- 118	3.86	0	Hydrophobic	false
I14	CB	VAL- 127	4.11	0	Hydrophobic	false
C5	CD1	ILE- 141	4.06	0	Hydrophobic	false
F15	CD1	ILE- 141	3.57	0	Hydrophobic	false
C8	CD1	ILE- 141	4.18	0	Hydrophobic	false
C6	CG2	ILE- 141	3.86	0	Hydrophobic	false
F15	CE	MET- 143	4.26	0	Hydrophobic	false
C1	SD	MET- 143	3.79	0	Hydrophobic	false
O23	OD2	ASP- 190	2.96	151.23	H-Bond (Ligand Donor)	false
N25	OD2	ASP- 190	3.85	0	Ionic (Ligand Cationic)	false
O23	ND2	ASN- 195	3.36	149.04	H-Bond (Protein Donor)	false
C20	CB	ASP- 208	4.38	0	Hydrophobic	false
I14	CZ	PHE- 209	3.94	0	Hydrophobic	false
C4	CG2	VAL- 211	4.17	0	Hydrophobic	false
F22	CG2	VAL- 211	3.53	0	Hydrophobic	false
F22	CB	SER- 212	3.72	0	Hydrophobic	false
C11	CG	LEU- 215	3.86	0	Hydrophobic	false
C8	CD2	LEU- 215	4.12	0	Hydrophobic	false
C10	CD2	LEU- 215	3.65	0	Hydrophobic	false
C11	CG1	ILE- 216	4.47	0	Hydrophobic	false
C12	SD	MET- 219	4.04	0	Hydrophobic	false
N25	O1G	ACP- 1383	3.34	126.52	H-Bond (Ligand Donor)	false
N25	O3G	ACP- 1383	2.71	126.6	H-Bond (Ligand Donor)	false
N25	O1G	ACP- 1383	3.34	0	Ionic (Ligand Cationic)	false
N25	O2G	ACP- 1383	3.73	0	Ionic (Ligand Cationic)	false
N25	O3G	ACP- 1383	2.71	0	Ionic (Ligand Cationic)	false