scPDB - 4nif entry

Protein Data Bank Entry:

PDB ID : 4nif

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2013-11-06

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 1
ID:	MK01_HUMAN
AC:	P28482
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

Chain Name:	Percentage of Residues within binding site
D	2 %
E	98 %

Ligand binding site composition:

B-Factor:	31.202
Number of residues:	46
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.437	1211.625

% Hydrophobic	% Polar
45.13	54.87
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	71.01 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-35.8948	38.6088	-50.1027

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
O2G	N	ALA- 35	2.78	162.41	H-Bond (Protein Donor)	false
O2B	N	TYR- 36	2.91	154.02	H-Bond (Protein Donor)	false
O2B	N	GLY- 37	2.96	146.43	H-Bond (Protein Donor)	false
C1'	CG2	VAL- 39	4.3	0	Hydrophobic	false
C5'	CG2	VAL- 39	4.01	0	Hydrophobic	false
O1B	NZ	LYS- 54	2.82	172.2	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 54	2.76	149.59	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 54	2.82	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 54	2.76	0	Ionic (Protein Cationic)	false
N6	OE1	GLN- 105	2.93	169.98	H-Bond (Ligand Donor)	false
N6	O	ASP- 106	2.94	168.04	H-Bond (Ligand Donor)	false
N1	N	MET- 108	3.06	161.92	H-Bond (Protein Donor)	false
O2'	OD2	ASP- 111	2.61	164.76	H-Bond (Ligand Donor)	false
O1G	NZ	LYS- 151	3.98	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 151	2.69	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 151	2.69	168.77	H-Bond (Protein Donor)	false
O3'	O	SER- 153	2.68	145.12	H-Bond (Ligand Donor)	false
C2'	CD2	LEU- 156	3.99	0	Hydrophobic	false
N3B	OD2	ASP- 167	3.44	134.64	H-Bond (Ligand Donor)	false
N3B	OD1	ASP- 167	2.84	157.81	H-Bond (Ligand Donor)	false
O3G	O	HOH- 510	2.72	179.98	H-Bond (Protein Donor)	false