scPDB - 4h76 entry

Protein Data Bank Entry:

PDB ID : 4h76

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2012-09-20

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:	12.795
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)
0.919	502.875

% Hydrophobic	% Polar
43.62	56.38
According to VolSite

Ligand :

HET Code:	10B
Formula:	C17H20N2O5S
Molecular weight:	364.416 g/mol
DrugBank ID:	-
Buried Surface Area:	61.61 %
Polar Surface area:	104.32 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
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
-6.46076	25.5935	-3.46376

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
C67	CD1	ILE- 180	4.28	0	Hydrophobic	false
C31	CD1	ILE- 180	3.81	0	Hydrophobic	false
O14	N	LEU- 181	2.87	157.54	H-Bond (Protein Donor)	false
C28	CD1	LEU- 181	4.46	0	Hydrophobic	false
C15	CD1	LEU- 181	4.27	0	Hydrophobic	false
C29	CB	LEU- 181	4.05	0	Hydrophobic	false
O14	N	ALA- 182	3.44	161.97	H-Bond (Protein Donor)	false
N2	O	ALA- 182	2.85	163.65	H-Bond (Ligand Donor)	false
C25	CB	LEU- 214	4.17	0	Hydrophobic	false
C15	CG2	THR- 215	4.31	0	Hydrophobic	false
C26	CB	THR- 215	4.28	0	Hydrophobic	false
C25	CB	HIS- 218	3.89	0	Hydrophobic	false
O7	OE2	GLU- 219	2.56	151.86	H-Bond (Protein Donor)	false
C24	CG2	VAL- 235	4.13	0	Hydrophobic	false
C69	CB	PRO- 238	4.38	0	Hydrophobic	false
C68	CB	PRO- 238	4.21	0	Hydrophobic	false
C21	CB	TYR- 240	4.09	0	Hydrophobic	false
C26	CB	TYR- 240	3.99	0	Hydrophobic	false
O2	ZN	ZN- 301	2.14	0	Metal Acceptor	false
O7	ZN	ZN- 301	2.28	0	Metal Acceptor	false