scPDB - 3k5h entry

Protein Data Bank Entry:

PDB ID : 3k5h

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-10-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphoribosyl-aminoimidazole carboxylase
ID:	A1CII2_ASPCL
AC:	A1CII2
Organism:	Aspergillus clavatus
Reign:	Eukaryota
TaxID:	344612
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	31.029
Number of residues:	41
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.577	1154.250

% Hydrophobic	% Polar
37.13	62.87
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	65.54 %
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
-27.798	-7.52239	43.975

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
O2A	NZ	LYS- 104	3.22	162.1	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 104	3.22	0	Ionic (Protein Cationic)	false
C1'	CE	MET- 144	3.87	0	Hydrophobic	false
O2A	NZ	LYS- 146	2.85	135.47	H-Bond (Protein Donor)	false
N7	NZ	LYS- 146	2.8	120.57	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 146	2.85	0	Ionic (Protein Cationic)	false
O2G	N	ASP- 153	2.64	156.55	H-Bond (Protein Donor)	false
O1B	N	GLY- 154	2.72	143.24	H-Bond (Protein Donor)	false
O3A	ND2	ASN- 157	3.17	140.38	H-Bond (Protein Donor)	false
N6	OE1	GLU- 181	2.96	159.3	H-Bond (Ligand Donor)	false
N6	O	LYS- 182	2.85	136.84	H-Bond (Ligand Donor)	false
N1	N	ALA- 184	2.96	170.54	H-Bond (Protein Donor)	false
C2'	CE1	PHE- 186	4.21	0	Hydrophobic	false
O3'	OE2	GLU- 189	2.86	155.64	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 189	3.37	129.6	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 189	3.4	123.98	H-Bond (Ligand Donor)	false
O2'	OE1	GLU- 189	2.64	167.24	H-Bond (Ligand Donor)	false
C2'	CE2	PHE- 256	4.11	0	Hydrophobic	false
C3'	SG	CYS- 266	4.31	0	Hydrophobic	false
O1G	MG	MG- 401	2.01	0	Metal Acceptor	false
O1A	MG	MG- 401	1.88	0	Metal Acceptor	false
O3G	MG	MG- 402	1.9	0	Metal Acceptor	false
O2B	MG	MG- 402	2.16	0	Metal Acceptor	false