scPDB - 4mzq entry

Protein Data Bank Entry:

PDB ID : 4mzq

Resolution :1.590 Å

Experimental Method : X-ray

Deposition Date : 2013-09-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-alanyl-CoA:ammonia lyase 2
ID:	Q6KC22_CLOPR
AC:	Q6KC22
Organism:	Clostridium propionicum
Reign:	Bacteria
TaxID:	28446
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	41 %
F	59 %

Ligand binding site composition:

B-Factor:	12.686
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.814	313.875

% Hydrophobic	% Polar
52.69	47.31
According to VolSite

Ligand :

HET Code:	1VU
Formula:	C24H36N7O17P3S
Molecular weight:	819.566 g/mol
DrugBank ID:	DB02912
Buried Surface Area:	46.38 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
-26.228	13.929	-66.0362

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
S	CE2	TYR- 19	4.07	0	Hydrophobic	false
S	CD2	LEU- 23	4.19	0	Hydrophobic	false
C11	CD1	LEU- 50	4.06	0	Hydrophobic	false
C12	CD1	LEU- 50	4.45	0	Hydrophobic	false
C6	CB	LEU- 50	3.95	0	Hydrophobic	false
S	CD2	LEU- 50	3.92	0	Hydrophobic	false
N	O	PHE- 51	2.98	160.34	H-Bond (Ligand Donor)	false
S	CB	PHE- 51	4.34	0	Hydrophobic	false
C16	CD1	LEU- 52	3.95	0	Hydrophobic	false
C11	CD2	LEU- 52	3.69	0	Hydrophobic	false
N4	OE1	GLU- 58	2.94	157.49	H-Bond (Ligand Donor)	false
N1	O	PHE- 59	3.01	144.94	H-Bond (Ligand Donor)	false
C6	CB	PHE- 59	4.07	0	Hydrophobic	false
O16	N	ASN- 80	2.9	144.38	H-Bond (Protein Donor)	false
O15	N	GLN- 81	2.71	155.35	H-Bond (Protein Donor)	false
O16	N	SER- 82	3.42	141.15	H-Bond (Protein Donor)	false
O16	OG	SER- 82	2.65	155.25	H-Bond (Protein Donor)	false
C16	CB	SER- 82	3.85	0	Hydrophobic	false
C15	CB	SER- 82	3.92	0	Hydrophobic	false
C15	CD1	PHE- 123	4.28	0	Hydrophobic	false
C14	CE1	PHE- 123	3.84	0	Hydrophobic	false
C13	CD1	PHE- 123	4.28	0	Hydrophobic	false
C11	CG	PHE- 123	3.94	0	Hydrophobic	false
C12	CE2	PHE- 123	4.1	0	Hydrophobic	false
O1	O	HOH- 336	2.77	148.5	H-Bond (Protein Donor)	false
O15	O	HOH- 359	2.6	179.94	H-Bond (Protein Donor)	false