scPDB - 3ufx entry

Protein Data Bank Entry:

PDB ID : 3ufx

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2011-11-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Succinate--CoA ligase [GDP-forming] subunit beta
ID:	SUCC_THETH
AC:	P25126
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	39.829
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.236	837.000

% Hydrophobic	% Polar
36.29	63.71
According to VolSite

Ligand :

HET Code:	GDP
Formula:	C10H12N5O11P2
Molecular weight:	440.177 g/mol
DrugBank ID:	DB04315
Buried Surface Area:	54.99 %
Polar Surface area:	276.39 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
15.474	10.9166	78.3306

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
O1A	NZ	LYS- 45	2.62	161.08	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 45	2.62	0	Ionic (Protein Cationic)	false
O1B	CZ	ARG- 53	3.77	0	Ionic (Protein Cationic)	false
O1B	N	ARG- 53	3.03	144.69	H-Bond (Protein Donor)	false
O1B	NE	ARG- 53	2.88	171.77	H-Bond (Protein Donor)	false
O3A	NH2	ARG- 53	3.2	138.46	H-Bond (Protein Donor)	false
O2B	N	GLY- 54	3.25	159.08	H-Bond (Protein Donor)	false
C5'	CG1	VAL- 59	4.46	0	Hydrophobic	false
O6	N	VAL- 94	2.94	163.33	H-Bond (Protein Donor)	false
N1	O	VAL- 94	2.85	129	H-Bond (Ligand Donor)	false
N2	O	VAL- 94	3.01	123.95	H-Bond (Ligand Donor)	false
C2'	CD1	ILE- 96	4.38	0	Hydrophobic	false
O2'	OE2	GLU- 99	2.64	169.78	H-Bond (Ligand Donor)	false
C3'	CG	PRO- 191	4.43	0	Hydrophobic	false
O3B	MN	MN- 399	2.26	0	Metal Acceptor	false
O2A	MN	MN- 399	2.39	0	Metal Acceptor	false
N7	O	HOH- 735	3.01	161.92	H-Bond (Protein Donor)	false