scPDB - 2ow2 entry

Protein Data Bank Entry:

PDB ID : 2ow2

Resolution :2.900 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:	46.693
Number of residues:	21
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.327	465.750

% Hydrophobic	% Polar
39.13	60.87
According to VolSite

Ligand :

HET Code:	8MR
Formula:	C11H10F2O5S
Molecular weight:	292.256 g/mol
DrugBank ID:	DB07285
Buried Surface Area:	60.52 %
Polar Surface area:	96.87 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
69.4339	16.8806	53.9543

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
FB	CD1	LEU- 187	3.65	0	Hydrophobic	false
FA	CG	LEU- 187	3.44	0	Hydrophobic	false
OAS	N	LEU- 188	2.98	146.71	H-Bond (Protein Donor)	false
CAO	CD1	LEU- 188	4.4	0	Hydrophobic	false
OAS	N	ALA- 189	3.48	145.6	H-Bond (Protein Donor)	false
CAQ	CG1	VAL- 398	4.2	0	Hydrophobic	false
CAI	CB	HIS- 401	4.3	0	Hydrophobic	false
CAQ	CB	HIS- 401	3.7	0	Hydrophobic	false
CAI	CD1	TYR- 423	3.48	0	Hydrophobic	false
CAF	CB	TYR- 423	3.9	0	Hydrophobic	false
OAR	ZN	ZN- 444	2.04	0	Metal Acceptor	false