scPDB - 2j9l entry

Protein Data Bank Entry:

PDB ID : 2j9l

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2006-11-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	H(+)/Cl(-) exchange transporter 5
ID:	CLCN5_HUMAN
AC:	P51795
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.010
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.195	533.250

% Hydrophobic	% Polar
60.76	39.24
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	53.59 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
48.2973	79.1482	57.6683

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
O3'	NZ	LYS- 587	2.99	148.95	H-Bond (Protein Donor)	false
C1'	CG	LYS- 587	3.99	0	Hydrophobic	false
N6	O	THR- 596	3.01	162.82	H-Bond (Ligand Donor)	false
N1	N	THR- 596	2.95	174.68	H-Bond (Protein Donor)	false
C5'	CD2	TYR- 617	4.18	0	Hydrophobic	false
C4'	CE2	TYR- 617	4.45	0	Hydrophobic	false
C1'	CE2	TYR- 617	4.06	0	Hydrophobic	false
DuAr	DuAr	TYR- 617	3.44	0	Aromatic Face/Face	false
O1A	N	SER- 618	3.28	134.57	H-Bond (Protein Donor)	false
O2A	OG	SER- 618	3.4	158.3	H-Bond (Protein Donor)	false
C1'	CG2	ILE- 722	4.37	0	Hydrophobic	false
O1B	OG1	THR- 724	3.36	138.65	H-Bond (Protein Donor)	false
C2'	CG2	THR- 724	3.52	0	Hydrophobic	false
O1G	NZ	LYS- 726	2.84	151.39	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 726	2.84	0	Ionic (Protein Cationic)	false
O3'	OD2	ASP- 727	3.47	121.71	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 727	2.69	167.16	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 727	3.49	128.11	H-Bond (Ligand Donor)	false