scPDB - 1xjq entry

Protein Data Bank Entry:

PDB ID : 1xjq

Resolution :2.060 Å

Experimental Method : X-ray

Deposition Date : 2004-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1
ID:	PAPS1_HUMAN
AC:	O43252
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.25

Chains:

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

Ligand binding site composition:

B-Factor:	32.914
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.055	560.250

% Hydrophobic	% Polar
36.75	63.25
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	74.66 %
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
36.999	49.8889	16.169

Binding mode :

What is Poseview ?

2D View
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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
C4'	CZ	PHE- 418	3.52	0	Hydrophobic	false
O1B	NE2	GLN- 419	2.79	172.78	H-Bond (Protein Donor)	false
C5'	CB	LEU- 420	3.95	0	Hydrophobic	false
O2B	NH1	ARG- 421	2.75	149.41	H-Bond (Protein Donor)	false
O1A	N	ARG- 421	2.93	166.79	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 421	3.66	0	Ionic (Protein Cationic)	false
O1A	N	ASN- 422	3.24	139.32	H-Bond (Protein Donor)	false
O2A	ND2	ASN- 422	2.64	142.59	H-Bond (Protein Donor)	false
C1'	CD2	LEU- 431	4.39	0	Hydrophobic	false
O3'	N	GLY- 521	3.13	154.98	H-Bond (Protein Donor)	false
O2'	N	GLY- 521	3.34	124.35	H-Bond (Protein Donor)	false
O2'	O	ARG- 522	2.7	150.17	H-Bond (Ligand Donor)	false
N3	N	ARG- 522	3.31	159.07	H-Bond (Protein Donor)	false
C2'	CB	PRO- 524	4.25	0	Hydrophobic	false
O2B	N	ALA- 525	3.3	126.74	H-Bond (Protein Donor)	false
O3B	N	ALA- 525	3.07	163.59	H-Bond (Protein Donor)	false
N6	O	ALA- 563	2.9	177.3	H-Bond (Ligand Donor)	false
N1	N	ALA- 563	2.93	179.75	H-Bond (Protein Donor)	false