scPDB - 1fls entry

Protein Data Bank Entry:

PDB ID : 1fls

Resolution : Å

Experimental Method : NMR

Deposition Date : 2000-08-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Collagenase 3
ID:	MMP13_HUMAN
AC:	P45452
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24

Chains:

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

Ligand binding site composition:

B-Factor:	0.279
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.365	310.500

% Hydrophobic	% Polar
45.65	54.35
According to VolSite

Ligand :

HET Code:	WAY
Formula:	C21H21N3O5S
Molecular weight:	427.474 g/mol
DrugBank ID:	DB02071
Buried Surface Area:	42.32 %
Polar Surface area:	117.21 Å2

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

Mass center Coordinates

X	Y	Z
3.45243	-4.53847	0.0430667

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
CH	CD2	LEU- 81	3.6	0	Hydrophobic	false
O51	N	LEU- 82	3.44	144.88	H-Bond (Protein Donor)	false
CC2	CD1	LEU- 82	4.04	0	Hydrophobic	false
CA	CB	LEU- 115	4.25	0	Hydrophobic	false
C38	CG2	VAL- 116	4.11	0	Hydrophobic	false
CA	CB	HIS- 119	4.16	0	Hydrophobic	false
CB1	CB	HIS- 119	3.78	0	Hydrophobic	false
CA	CD2	TYR- 141	3.67	0	Hydrophobic	false
CB2	CB	TYR- 141	3.81	0	Hydrophobic	false
O11	ZN	ZN- 166	2.28	0	Metal Acceptor	false
O13	ZN	ZN- 166	2.1	0	Metal Acceptor	false