scPDB - 3mle entry

Protein Data Bank Entry:

PDB ID : 3mle

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2010-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ATP-dependent dethiobiotin synthetase BioD
ID:	BIOD_HELPY
AC:	O24872
Organism:	Helicobacter pylori
Reign:	Bacteria
TaxID:	85962
EC Number:	6.3.3.3

Chains:

Chain Name:	Percentage of Residues within binding site
C	82 %
E	18 %

Ligand binding site composition:

B-Factor:	53.543
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.169	276.750

% Hydrophobic	% Polar
39.02	60.98
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	53.22 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
8.8383	2.64633	-40.9981

Binding mode :

What is Poseview ?

2D View
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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
O3B	N	ASN- 10	3.03	133.1	H-Bond (Protein Donor)	false
O1B	N	ALA- 11	3.03	145.86	H-Bond (Protein Donor)	false
O1B	N	GLY- 12	2.99	148.51	H-Bond (Protein Donor)	false
O3A	N	GLY- 12	2.84	124.97	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 13	2.58	161.16	H-Bond (Protein Donor)	false
O1B	N	LYS- 13	2.87	153.88	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 13	2.58	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 13	3.7	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 13	3.57	0	Ionic (Protein Cationic)	false
O2B	N	THR- 14	2.84	153.91	H-Bond (Protein Donor)	false
O2A	N	THR- 15	3.05	156.1	H-Bond (Protein Donor)	false
O2A	OG1	THR- 15	3.2	151.55	H-Bond (Protein Donor)	false
O2'	NE	ARG- 63	3.3	139.1	H-Bond (Protein Donor)	false
N7	ND2	ASN- 175	3.04	159.48	H-Bond (Protein Donor)	false
O2B	MG	MG- 222	2.04	0	Metal Acceptor	false