scPDB - 3aho entry

Protein Data Bank Entry:

PDB ID : 3aho

Resolution :1.880 Å

Experimental Method : X-ray

Deposition Date : 2010-04-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Oligopeptidase
ID:	Q4W803_9BACI
AC:	Q4W803
Organism:	Geobacillus sp. MO-1
Reign:	Bacteria
TaxID:	295930
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.585
Number of residues:	39
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.304	2318.625

% Hydrophobic	% Polar
36.39	63.61
According to VolSite

Ligand :

HET Code:	3A2
Formula:	C29H43N5O8P
Molecular weight:	620.654 g/mol
DrugBank ID:	-
Buried Surface Area:	49.94 %
Polar Surface area:	216.52 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
13.7782	47.4286	27.1347

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
C16	CB	TYR- 328	3.47	0	Hydrophobic	false
O11	N	CYS- 329	2.97	167.34	H-Bond (Protein Donor)	false
O23	OE1	GLU- 357	2.65	154.65	H-Bond (Protein Donor)	false
C8	CB	HIS- 360	4.28	0	Hydrophobic	false
C8	CZ3	TRP- 377	3.76	0	Hydrophobic	false
C7	CD2	LEU- 380	3.88	0	Hydrophobic	false
C7	CB	CYS- 383	4.38	0	Hydrophobic	false
C31	CZ	PHE- 420	4.19	0	Hydrophobic	false
O43	NH2	ARG- 476	2.67	169.64	H-Bond (Protein Donor)	false
O43	NH1	ARG- 476	3.44	127.55	H-Bond (Protein Donor)	false
O34	NE2	GLN- 477	3.37	133.77	H-Bond (Protein Donor)	false
O42	NE2	GLN- 477	2.79	124.72	H-Bond (Protein Donor)	false
O27	NE2	HIS- 479	3.26	127.56	H-Bond (Protein Donor)	false
N12	OH	TYR- 486	2.97	160.68	H-Bond (Ligand Donor)	false
C14	CE2	TYR- 486	4.31	0	Hydrophobic	false
C20	CE2	TYR- 486	3.3	0	Hydrophobic	false
O34	OH	TYR- 487	2.63	168.71	H-Bond (Protein Donor)	false
C30	CE1	TYR- 487	3.85	0	Hydrophobic	false
O22	OH	TYR- 490	2.85	154.15	H-Bond (Protein Donor)	false
C25	CE1	TYR- 490	4.32	0	Hydrophobic	false
C30	CZ	TYR- 490	3.27	0	Hydrophobic	false
C31	CD1	TYR- 490	3.44	0	Hydrophobic	false
O22	ZN	ZN- 565	1.95	0	Metal Acceptor	false
O23	ZN	ZN- 565	2.64	0	Metal Acceptor	false