scPDB - 3pnl entry

Protein Data Bank Entry:

PDB ID : 3pnl

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2010-11-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	PEP-dependent dihydroxyacetone kinase, ADP-binding subunit DhaL
ID:	DHAL_ECOLI
AC:	P76014
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.7

Chains:

Chain Name:	Percentage of Residues within binding site
A	21 %
B	79 %

Ligand binding site composition:

B-Factor:	37.524
Number of residues:	49
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.301	361.125

% Hydrophobic	% Polar
50.47	49.53
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	76.95 %
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
6.38674	-8.92904	-27.1693

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
O2A	ND1	HIS- 38	2.88	171.48	H-Bond (Protein Donor)	false
O2A	ND2	ASN- 41	3.02	157.48	H-Bond (Protein Donor)	false
O2B	N	ALA- 79	3.03	139.24	H-Bond (Protein Donor)	false
O3A	N	ALA- 79	3.21	151.11	H-Bond (Protein Donor)	false
O2A	OG	SER- 80	2.63	152.36	H-Bond (Protein Donor)	false
N6	O	GLY- 121	3.08	177.1	H-Bond (Ligand Donor)	false
C2'	CB	THR- 129	4.1	0	Hydrophobic	false
O2'	N	MET- 130	2.91	131.2	H-Bond (Protein Donor)	false
C1'	CE	MET- 130	4.13	0	Hydrophobic	false
O3'	N	GLY- 193	3.04	160.89	H-Bond (Protein Donor)	false
N1	O	HOH- 216	2.84	158.03	H-Bond (Protein Donor)	false
N6	O	HOH- 359	2.97	153.35	H-Bond (Ligand Donor)	false
O1B	MG	MG- 1212	2.05	0	Metal Acceptor	false
O1A	MG	MG- 1212	2.04	0	Metal Acceptor	false
O1B	MG	MG- 1213	2.45	0	Metal Acceptor	false