scPDB - 2ble entry

Protein Data Bank Entry:

PDB ID : 2ble

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2005-03-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	GMP reductase 1
ID:	GMPR1_HUMAN
AC:	P36959
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	18.776
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.574	391.500

% Hydrophobic	% Polar
48.28	51.72
According to VolSite

Ligand :

HET Code:	5GP
Formula:	C10H12N5O8P
Molecular weight:	361.205 g/mol
DrugBank ID:	-
Buried Surface Area:	77.81 %
Polar Surface area:	217.22 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
62.7117	24.6803	13.4419

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
C5'	CB	ALA- 53	4.5	0	Hydrophobic	false
C3'	CB	ALA- 53	4.15	0	Hydrophobic	false
C3'	SD	MET- 55	4.16	0	Hydrophobic	false
O3P	N	SER- 184	2.66	166.04	H-Bond (Protein Donor)	false
O2'	OD1	ASP- 219	3.47	140.8	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 219	2.59	139.08	H-Bond (Ligand Donor)	false
O3P	N	GLY- 221	2.87	174.09	H-Bond (Protein Donor)	false
O1P	N	GLY- 242	2.77	174.19	H-Bond (Protein Donor)	false
O2P	N	GLY- 243	2.85	158.25	H-Bond (Protein Donor)	false
N7	N	MET- 269	2.79	165.54	H-Bond (Protein Donor)	false
C2'	SD	MET- 269	4.01	0	Hydrophobic	false
O6	N	SER- 270	2.93	154.8	H-Bond (Protein Donor)	false
C2'	CD	ARG- 286	4.28	0	Hydrophobic	false
O2'	NH1	ARG- 286	3.31	128.38	H-Bond (Protein Donor)	false
N1	O	SER- 288	2.77	162.98	H-Bond (Ligand Donor)	false
O6	N	GLY- 290	3.07	128.02	H-Bond (Protein Donor)	false
O1P	O	HOH- 2100	3.07	174.86	H-Bond (Protein Donor)	false
O1P	O	HOH- 2126	2.65	180	H-Bond (Protein Donor)	false