scPDB - 4u0s entry

Protein Data Bank Entry:

PDB ID : 4u0s

Resolution :2.490 Å

Experimental Method : X-ray

Deposition Date : 2014-07-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenosine monophosphate-protein transferase FICD
ID:	FICD_HUMAN
AC:	Q9BVA6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.7.n1

Chains:

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

Ligand binding site composition:

B-Factor:	38.975
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.474	536.625

% Hydrophobic	% Polar
52.83	47.17
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	71.15 %
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
-5.16393	-86.9067	92.5325

Binding mode :

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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'	CG2	VAL- 360	4.22	0	Hydrophobic	false
C1'	CG2	VAL- 360	3.47	0	Hydrophobic	false
O3B	N	GLY- 368	3.49	150.56	H-Bond (Protein Donor)	false
O2A	N	ASN- 369	3.12	165.27	H-Bond (Protein Donor)	false
O2A	ND2	ASN- 369	2.77	157.31	H-Bond (Protein Donor)	false
O3A	N	GLY- 370	3.14	163.31	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 371	3.49	0	Ionic (Protein Cationic)	false
O3B	CZ	ARG- 371	3.81	0	Ionic (Protein Cationic)	false
O2B	NH2	ARG- 371	3.47	124.13	H-Bond (Protein Donor)	false
O2B	NE	ARG- 371	2.69	156.28	H-Bond (Protein Donor)	false
O2B	N	ARG- 371	3.01	154.77	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 371	2.98	169.61	H-Bond (Protein Donor)	false
O3'	NH1	ARG- 374	3.09	139.99	H-Bond (Protein Donor)	false
O2'	OH	TYR- 399	2.52	136.12	H-Bond (Ligand Donor)	false
C2'	CE2	TYR- 399	4	0	Hydrophobic	false
C3'	CE1	TYR- 400	3.86	0	Hydrophobic	false
C2'	CD1	LEU- 403	3.76	0	Hydrophobic	false
N1	ND2	ASN- 407	2.9	172.52	H-Bond (Protein Donor)	false
O3B	MG	MG- 502	2.41	0	Metal Acceptor	false
O1A	MG	MG- 502	2.18	0	Metal Acceptor	false