scPDB - 3t7t entry

Protein Data Bank Entry:

PDB ID : 3t7t

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-07-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	A6L5C0_BACV8
AC:	A6L5C0
Organism:	Bacteroides vulgatus
Reign:	Bacteria
TaxID:	435590
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	29.870
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.348	445.500

% Hydrophobic	% Polar
33.33	66.67
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	74.89 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-8.90973	-20.8409	41.2571

Binding mode :

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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
O	CZ	ARG- 25	3.98	0	Ionic (Protein Cationic)	false
O	NH1	ARG- 25	3.12	172.41	H-Bond (Protein Donor)	false
OXT	NE	ARG- 25	3.46	165.47	H-Bond (Protein Donor)	false
SD	CG	GLN- 26	3.66	0	Hydrophobic	false
CB	CB	GLN- 26	4.13	0	Hydrophobic	false
OXT	N	GLN- 26	3.23	136.15	H-Bond (Protein Donor)	false
N	O	GLY- 54	2.62	158.93	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 76	3.2	174.34	H-Bond (Ligand Donor)	false
N3	N	PHE- 77	3.34	131.79	H-Bond (Protein Donor)	false
C3'	CE2	PHE- 81	4.04	0	Hydrophobic	false
N6	OG	SER- 104	2.86	149.31	H-Bond (Ligand Donor)	false
N1	N	MET- 105	2.92	148.63	H-Bond (Protein Donor)	false
N	O	GLU- 121	2.88	160.77	H-Bond (Ligand Donor)	false
CG	CB	ALA- 123	4.5	0	Hydrophobic	false
C5'	CB	ALA- 123	3.73	0	Hydrophobic	false
C5'	CE1	TYR- 125	4.42	0	Hydrophobic	false