scPDB - 3kh5 entry

Protein Data Bank Entry:

PDB ID : 3kh5

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-10-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein MJ1225
ID:	Y1225_METJA
AC:	Q58622
Organism:	Methanocaldococcus jannaschii
Reign:	Archaea
TaxID:	243232
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	38.162
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ADP ADP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.328	516.375

% Hydrophobic	% Polar
37.25	62.75
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	62.06 %
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
18.5032	15.832	29.2721

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
O2B	NH2	ARG- 37	2.86	136.59	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 37	3.14	136.89	H-Bond (Protein Donor)	false
O3B	NH1	ARG- 37	2.8	156.84	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 37	3.8	0	Ionic (Protein Cationic)	false
O3B	CZ	ARG- 37	3.4	0	Ionic (Protein Cationic)	false
O2A	OG1	THR- 53	2.59	138.44	H-Bond (Protein Donor)	false
O5'	OG1	THR- 53	3.31	160.45	H-Bond (Protein Donor)	false
C2'	CG2	THR- 53	3.82	0	Hydrophobic	false
C5'	CB	MET- 55	3.85	0	Hydrophobic	false
C3'	CB	MET- 55	4.37	0	Hydrophobic	false
O3'	OD1	ASP- 56	2.56	152.89	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 56	2.6	167.18	H-Bond (Ligand Donor)	false
C2'	CG	GLU- 91	4.07	0	Hydrophobic	false
N6	O	ILE- 95	2.95	172.71	H-Bond (Ligand Donor)	false
N1	N	ILE- 95	2.77	162.47	H-Bond (Protein Donor)	false
N6	O	GLY- 117	3.14	152.76	H-Bond (Ligand Donor)	false
O2B	NH1	ARG- 180	3.1	152.21	H-Bond (Protein Donor)	false