scPDB - 1utt entry

Protein Data Bank Entry:

PDB ID : 1utt

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2003-12-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Macrophage metalloelastase
ID:	MMP12_HUMAN
AC:	P39900
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24.65

Chains:

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

Ligand binding site composition:

B-Factor:	27.026
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.845	536.625

% Hydrophobic	% Polar
44.03	55.97
According to VolSite

Ligand :

HET Code:	CP8
Formula:	C19H20N2O4S
Molecular weight:	372.438 g/mol
DrugBank ID:	DB02118
Buried Surface Area:	61.69 %
Polar Surface area:	75.3 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
119.073	33.5666	79.81

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
C25	CG1	ILE- 180	4.25	0	Hydrophobic	false
C17	CB	LEU- 181	4.08	0	Hydrophobic	false
O21	N	LEU- 181	2.8	165.91	H-Bond (Protein Donor)	false
C8	CB	LEU- 214	3.77	0	Hydrophobic	false
C17	CG2	THR- 215	4.3	0	Hydrophobic	false
C13	CB	HIS- 218	4.39	0	Hydrophobic	false
C9	CB	HIS- 218	3.55	0	Hydrophobic	false
C1	CG2	VAL- 235	4.41	0	Hydrophobic	false
C8	CG2	VAL- 235	3.89	0	Hydrophobic	false
C6	CB	PHE- 237	4.39	0	Hydrophobic	false
C24	CB	PRO- 238	4	0	Hydrophobic	false
C10	CB	TYR- 240	4.28	0	Hydrophobic	false
O12	N	LYS- 241	3.06	123.11	H-Bond (Protein Donor)	false
C8	CE1	PHE- 248	4.39	0	Hydrophobic	false