scPDB - 4req entry

Protein Data Bank Entry:

PDB ID : 4req

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1998-06-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Methylmalonyl-CoA mutase large subunit
ID:	MUTB_PROFR
AC:	P11653
Organism:	Propionibacterium freudenreichii subsp. shermanii
Reign:	Bacteria
TaxID:	1752
EC Number:	5.4.99.2

Chains:

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

Ligand binding site composition:

B-Factor:	21.900
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	SCA
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.496	1994.625

% Hydrophobic	% Polar
48.39	51.61
According to VolSite

Ligand :

HET Code:	5AD
Formula:	C10H13N5O3
Molecular weight:	251.242 g/mol
DrugBank ID:	-
Buried Surface Area:	64.55 %
Polar Surface area:	119.31 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
71.7299	68.1307	1.66567

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
C1'	CD2	TYR- 89	3.78	0	Hydrophobic	false
C5'	CE2	TYR- 89	3.52	0	Hydrophobic	false
N6	O	GLY- 91	2.89	163.68	H-Bond (Ligand Donor)	false
N6	O	ALA- 139	2.7	150.52	H-Bond (Ligand Donor)	false
O4'	NE2	GLN- 330	3.05	145.15	H-Bond (Protein Donor)	false
O2'	OE1	GLU- 370	2.57	139.91	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 370	2.57	169.68	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 370	3.47	135.43	H-Bond (Ligand Donor)	false
C4'	CS2	SCA- 801	4.03	0	Hydrophobic	false
C5'	CS3	SCA- 801	3.75	0	Hydrophobic	false