scPDB - 1biw entry

Protein Data Bank Entry:

PDB ID : 1biw

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 1998-06-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Stromelysin-1
ID:	MMP3_HUMAN
AC:	P08254
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24.17

Chains:

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

Ligand binding site composition:

B-Factor:	9.439
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.656	550.125

% Hydrophobic	% Polar
41.10	58.90
According to VolSite

Ligand :

HET Code:	S80
Formula:	C20H37N3O6
Molecular weight:	415.524 g/mol
DrugBank ID:	DB02090
Buried Surface Area:	50.26 %
Polar Surface area:	128.19 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
5.16631	49.0184	53.8231

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
C11	CG1	VAL- 163	3.94	0	Hydrophobic	false
O3	N	LEU- 164	2.93	160.09	H-Bond (Protein Donor)	false
C19	CD1	LEU- 164	4.18	0	Hydrophobic	false
C20	CD1	LEU- 164	4.04	0	Hydrophobic	false
C16	CD1	LEU- 164	4.03	0	Hydrophobic	false
N1	O	ALA- 165	3.17	154.39	H-Bond (Ligand Donor)	false
C16	CG1	VAL- 198	3.84	0	Hydrophobic	false
N2	O	PRO- 221	3.04	173.2	H-Bond (Ligand Donor)	false
O4	N	TYR- 223	2.87	158.55	H-Bond (Protein Donor)	false
C19	CD2	TYR- 223	3.78	0	Hydrophobic	false
C20	CD2	TYR- 223	3.46	0	Hydrophobic	false
C16	CB	TYR- 223	4.05	0	Hydrophobic	false
O1	ZN	ZN- 801	2.09	0	Metal Acceptor	false
O2	ZN	ZN- 801	1.93	0	Metal Acceptor	false