scPDB - 2hms entry

Protein Data Bank Entry:

PDB ID : 2hms

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2006-07-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ktr system potassium uptake protein A
ID:	KTRA_BACSU
AC:	O32080
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	10 %
D	90 %

Ligand binding site composition:

B-Factor:	72.330
Number of residues:	32
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	NAI
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.468	418.500

% Hydrophobic	% Polar
50.81	49.19
According to VolSite

Ligand :

HET Code:	NAI
Formula:	C21H27N7O14P2
Molecular weight:	663.425 g/mol
DrugBank ID:	DB00157
Buried Surface Area:	51.11 %
Polar Surface area:	342.9 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
153.507	59.917	2.42277

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
O1N	N	ARG- 16	2.91	169.18	H-Bond (Protein Donor)	false
O4D	NH2	ARG- 16	2.91	129.02	H-Bond (Protein Donor)	false
O3B	OD1	ASP- 36	2.73	160.35	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 36	3.27	132.04	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 36	2.54	163.57	H-Bond (Ligand Donor)	false
N3A	N	ILE- 37	3.41	138.84	H-Bond (Protein Donor)	false
C2B	CG1	ILE- 37	4.33	0	Hydrophobic	false
N6A	OD1	ASN- 56	2.99	153.45	H-Bond (Ligand Donor)	false
N1A	N	ALA- 57	2.99	156.68	H-Bond (Protein Donor)	false
C1B	CG1	ILE- 78	4.47	0	Hydrophobic	false
O1A	N	ALA- 80	3.11	159.34	H-Bond (Protein Donor)	false
O2N	NZ	LYS- 103	3.88	0	Ionic (Protein Cationic)	false
O3D	OE1	GLN- 105	3.31	166.69	H-Bond (Ligand Donor)	false
C1D	C1D	NAI- 603	4.04	0	Hydrophobic	false
O2N	O	HOH- 606	3.12	179.98	H-Bond (Protein Donor)	false
O2N	O	HOH- 610	2.6	179.98	H-Bond (Protein Donor)	false