scPDB - 3aig entry

Protein Data Bank Entry:

PDB ID : 3aig

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 1997-10-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Snake venom metalloproteinase adamalysin-2
ID:	VM12_CROAD
AC:	P34179
Organism:	Crotalus adamanteus
Reign:	Eukaryota
TaxID:	8729
EC Number:	3.4.24.46

Chains:

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

Ligand binding site composition:

B-Factor:	8.930
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.027	330.750

% Hydrophobic	% Polar
40.82	59.18
According to VolSite

Ligand :

HET Code:	0ZC
Formula:	C23H24N3O5
Molecular weight:	422.454 g/mol
DrugBank ID:	-
Buried Surface Area:	58.56 %
Polar Surface area:	118.47 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
23.8128	2.99206	21.4852

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
N	O	LYS- 106	2.83	153.62	H-Bond (Ligand Donor)	false
CD1	CB	LYS- 106	3.63	0	Hydrophobic	false
CB	CD1	ILE- 107	4.05	0	Hydrophobic	false
CD2	CD1	ILE- 107	3.99	0	Hydrophobic	false
O	N	ILE- 108	2.81	167.25	H-Bond (Protein Donor)	false
CB1	CG1	ILE- 108	4.06	0	Hydrophobic	false
CZ3	CG1	VAL- 138	3.8	0	Hydrophobic	false
CB1	CG2	THR- 139	4.32	0	Hydrophobic	false
CE3	CG2	THR- 139	3.98	0	Hydrophobic	false
DuAr	DuAr	HIS- 142	4	0	Aromatic Face/Face	false
CE3	CB	HIS- 142	3.73	0	Hydrophobic	false
NE1	O	ARG- 167	2.95	130.32	H-Bond (Ligand Donor)	false
O3	N	LEU- 170	3.02	161.05	H-Bond (Protein Donor)	false
CH2	CD1	LEU- 170	3.49	0	Hydrophobic	false
CZ2	CB	LEU- 170	3.95	0	Hydrophobic	false
O2	ZN	ZN- 999	2.73	0	Metal Acceptor	false
O1	ZN	ZN- 999	2.63	0	Metal Acceptor	false