scPDB - 2ow1 entry

Protein Data Bank Entry:

PDB ID : 2ow1

Resolution :2.200 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:	23.305
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.789	516.375

% Hydrophobic	% Polar
42.48	57.52
According to VolSite

Ligand :

HET Code:	7MR
Formula:	C16H15F3N2O5S
Molecular weight:	404.361 g/mol
DrugBank ID:	DB07246
Buried Surface Area:	65.54 %
Polar Surface area:	127.1 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
70.0773	17.465	54.4333

Binding mode :

What is Poseview ?

2D View
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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
FAQ	CD1	LEU- 187	3.93	0	Hydrophobic	false
CAL	CD1	LEU- 188	4.31	0	Hydrophobic	false
OAC	N	LEU- 188	2.92	159.07	H-Bond (Protein Donor)	false
OAC	N	ALA- 189	3.42	156.86	H-Bond (Protein Donor)	false
NAZ	O	ALA- 189	3.49	153.04	H-Bond (Ligand Donor)	false
NAD	O	ALA- 189	3.48	122.41	H-Bond (Ligand Donor)	false
CAH	CB	LEU- 397	3.94	0	Hydrophobic	false
CAI	CG2	VAL- 398	4.45	0	Hydrophobic	false
CAJ	CG1	VAL- 398	3.96	0	Hydrophobic	false
CAT	CB	HIS- 401	3.9	0	Hydrophobic	false
CAV	CB	HIS- 401	3.89	0	Hydrophobic	false
OAA	NE2	GLN- 402	3.04	160.06	H-Bond (Protein Donor)	false
CAS	CD1	LEU- 418	4.42	0	Hydrophobic	false
FAF	CB	PRO- 421	3.84	0	Hydrophobic	false
CAI	CD1	TYR- 423	3.27	0	Hydrophobic	false
CAW	CB	TYR- 423	4	0	Hydrophobic	false
OAB	ZN	ZN- 444	2.34	0	Metal Acceptor	false
OAA	ZN	ZN- 444	2.11	0	Metal Acceptor	false