scPDB - 2b1p entry

Protein Data Bank Entry:

PDB ID : 2b1p

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2005-09-16

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 10
ID:	MK10_HUMAN
AC:	P53779
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

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

Ligand binding site composition:

B-Factor:	30.045
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.873	583.875

% Hydrophobic	% Polar
52.02	47.98
According to VolSite

Ligand :

HET Code:	AIZ
Formula:	C26H26ClN5O3
Molecular weight:	491.969 g/mol
DrugBank ID:	-
Buried Surface Area:	51.33 %
Polar Surface area:	114.38 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
46.7583	6.11497	32.5401

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
C2	CD1	ILE- 70	4.02	0	Hydrophobic	false
C3	CD1	ILE- 70	3.81	0	Hydrophobic	false
C25	CG1	VAL- 78	4.15	0	Hydrophobic	false
C11	CG1	VAL- 78	3.79	0	Hydrophobic	false
C5	CB	ALA- 91	3.51	0	Hydrophobic	false
C25	CB	ALA- 91	3.87	0	Hydrophobic	false
C24	CD	LYS- 93	3.72	0	Hydrophobic	false
C29	CB	LYS- 93	3.69	0	Hydrophobic	false
CL28	CD1	ILE- 124	4.06	0	Hydrophobic	false
C27	CD1	ILE- 124	3.71	0	Hydrophobic	false
C31	CD2	LEU- 126	4.15	0	Hydrophobic	false
C31	CB	LEU- 144	3.55	0	Hydrophobic	false
C10	SD	MET- 146	3.84	0	Hydrophobic	false
C21	SD	MET- 146	4.21	0	Hydrophobic	false
C29	CG	MET- 146	3.58	0	Hydrophobic	false
N9	O	GLU- 147	3.11	154.06	H-Bond (Ligand Donor)	false
C7	CD1	LEU- 148	3.86	0	Hydrophobic	false
N4	N	MET- 149	2.97	169.38	H-Bond (Protein Donor)	false
C7	CB	MET- 149	4.44	0	Hydrophobic	false
N16	O	MET- 149	2.82	153.48	H-Bond (Ligand Donor)	false
O20	ND2	ASN- 152	2.61	174.3	H-Bond (Protein Donor)	false
O35	NE2	GLN- 155	2.6	160.78	H-Bond (Protein Donor)	false
C8	CG1	VAL- 196	4.25	0	Hydrophobic	false
C2	CG1	VAL- 196	3.97	0	Hydrophobic	false
CL28	CB	LEU- 206	4.04	0	Hydrophobic	false
C14	CD1	LEU- 206	3.67	0	Hydrophobic	false