scPDB - 2ovx entry

Protein Data Bank Entry:

PDB ID : 2ovx

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2007-02-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Matrix metalloproteinase-9
ID:	MMP9_HUMAN
AC:	P14780
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24.35

Chains:

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

Ligand binding site composition:

B-Factor:	25.543
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.862	668.250

% Hydrophobic	% Polar
42.42	57.58
According to VolSite

Ligand :

HET Code:	4MR
Formula:	C24H23N6O4
Molecular weight:	459.477 g/mol
DrugBank ID:	DB07117
Buried Surface Area:	54.53 %
Polar Surface area:	117.96 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
70.6375	16.4521	54.8241

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
CAQ	CD1	LEU- 187	4.14	0	Hydrophobic	false
OBH	N	LEU- 188	2.91	153.1	H-Bond (Protein Donor)	false
CAH	CD1	LEU- 188	4.37	0	Hydrophobic	false
NBE	O	ALA- 189	2.65	158.03	H-Bond (Ligand Donor)	false
OBH	N	ALA- 189	3.29	138.01	H-Bond (Protein Donor)	false
CAF	CD1	LEU- 397	4.12	0	Hydrophobic	false
CAE	CB	LEU- 397	3.98	0	Hydrophobic	false
CAI	CG1	VAL- 398	3.81	0	Hydrophobic	false
CAD	CB	HIS- 401	4.26	0	Hydrophobic	false
CAI	CB	HIS- 401	3.81	0	Hydrophobic	false
OBG	NE2	GLN- 402	3.12	152.22	H-Bond (Protein Donor)	false
CAB	CD1	LEU- 418	4.09	0	Hydrophobic	false
CAM	CB	TYR- 423	4.33	0	Hydrophobic	false
NBA	ZN	ZN- 444	1.97	0	Metal Acceptor	false