scPDB - 3rpe entry

Protein Data Bank Entry:

PDB ID : 3rpe

Resolution :1.100 Å

Experimental Method : X-ray

Deposition Date : 2011-04-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative modulator of drug activity
ID:	Q7CGH8_YERPE
AC:	Q7CGH8
Organism:	Yersinia pestis
Reign:	Bacteria
TaxID:	632
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	81 %
B	19 %

Ligand binding site composition:

B-Factor:	15.904
Number of residues:	45
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.862	621.000

% Hydrophobic	% Polar
38.59	61.41
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	64.66 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
63.1231	13.0894	7.8383

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
C7M	CE2	PHE- 13	3.89	0	Hydrophobic	false
C8M	CD2	PHE- 13	4.31	0	Hydrophobic	false
C8M	CB	ALA- 14	4.05	0	Hydrophobic	false
C8M	CB	SER- 16	3.76	0	Hydrophobic	false
O3'	OG	SER- 16	2.77	159.46	H-Bond (Protein Donor)	false
O1A	N	LYS- 17	3.08	162.66	H-Bond (Protein Donor)	false
O2P	N	GLY- 18	2.82	149.18	H-Bond (Protein Donor)	false
O2A	N	ALA- 19	2.85	143.11	H-Bond (Protein Donor)	false
O3P	N	LEU- 20	3.3	159.21	H-Bond (Protein Donor)	false
O5'	ND2	ASN- 21	3.35	123.71	H-Bond (Protein Donor)	false
O1P	ND2	ASN- 21	2.92	174.07	H-Bond (Protein Donor)	false
O1P	N	ASN- 21	2.86	159.65	H-Bond (Protein Donor)	false
N6A	OG1	THR- 23	2.81	155.76	H-Bond (Ligand Donor)	false
C2'	CB	PRO- 68	4.48	0	Hydrophobic	false
C4'	CB	PRO- 68	3.69	0	Hydrophobic	false
O2'	O	ALA- 69	2.71	160.18	H-Bond (Ligand Donor)	false
C7M	CD2	TRP- 70	3.99	0	Hydrophobic	false
C8M	CE2	TRP- 70	3.99	0	Hydrophobic	false
C6	CB	TRP- 70	3.86	0	Hydrophobic	false
N5	N	TRP- 71	2.91	162.88	H-Bond (Protein Donor)	false
O4	N	MET- 72	2.9	144.68	H-Bond (Protein Donor)	false
C7M	CG2	THR- 87	3.95	0	Hydrophobic	false
O4'	OG1	THR- 124	2.71	174.95	H-Bond (Protein Donor)	false
N1	N	ASN- 126	3.45	158.21	H-Bond (Protein Donor)	false
C1'	CB	ASN- 126	4.26	0	Hydrophobic	false
O2	N	ALA- 127	2.78	158.06	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 171	4.07	0	Hydrophobic	false
C1'	CD1	ILE- 172	4.08	0	Hydrophobic	false
C3'	CD1	ILE- 172	4.27	0	Hydrophobic	false
N1	O	HOH- 199	3.48	136.33	H-Bond (Protein Donor)	false