scPDB - 1p4r entry

Protein Data Bank Entry:

PDB ID : 1p4r

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2003-04-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional purine biosynthesis protein PURH
ID:	PUR9_HUMAN
AC:	P31939
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.2.3

Chains:

Chain Name:	Percentage of Residues within binding site
A	57 %
B	42 %

Ligand binding site composition:

B-Factor:	23.304
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.045	550.125

% Hydrophobic	% Polar
44.17	55.83
According to VolSite

Ligand :

HET Code:	354
Formula:	C20H22N5O8S
Molecular weight:	492.482 g/mol
DrugBank ID:	-
Buried Surface Area:	59.13 %
Polar Surface area:	241.61 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	7
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
17.8963	30.3497	16.1675

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
O9	NZ	LYS- 266	2.71	171.85	H-Bond (Protein Donor)	false
C8	CG	MET- 312	4.5	0	Hydrophobic	false
CG	CZ	PHE- 315	3.76	0	Hydrophobic	false
C8	CB	PHE- 315	3.72	0	Hydrophobic	false
O9	ND2	ASN- 431	2.94	144.07	H-Bond (Protein Donor)	false
C7	CB	SER- 450	3.78	0	Hydrophobic	false
C5	CB	ARG- 451	3.82	0	Hydrophobic	false
C4A	CG2	ILE- 452	4.03	0	Hydrophobic	false
N2	OD1	ASN- 489	2.92	156.82	H-Bond (Ligand Donor)	false
C13	CB	PRO- 543	3.84	0	Hydrophobic	false
C12	CG	PRO- 543	3.99	0	Hydrophobic	false
C5	CG	PRO- 543	3.42	0	Hydrophobic	false
N2	OD2	ASP- 546	2.59	165.7	H-Bond (Ligand Donor)	false
N3	OD1	ASP- 546	3.18	174.43	H-Bond (Ligand Donor)	false
O4	ND2	ASN- 547	2.74	162.3	H-Bond (Protein Donor)	false
O	OG	SER- 565	3.14	130.07	H-Bond (Protein Donor)	false
OT	OG	SER- 565	2.67	154.66	H-Bond (Protein Donor)	false