scPDB - 4adc entry

Protein Data Bank Entry:

PDB ID : 4adc

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2011-12-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Succinylornithine transaminase
ID:	ASTC_ECOLI
AC:	P77581
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.6.1.81

Chains:

Chain Name:	Percentage of Residues within binding site
A	81 %
B	19 %

Ligand binding site composition:

B-Factor:	14.742
Number of residues:	38
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.953	1117.125

% Hydrophobic	% Polar
45.32	54.68
According to VolSite

Ligand :

HET Code:	PLP
Formula:	C8H8NO6P
Molecular weight:	245.126 g/mol
DrugBank ID:	DB00114
Buried Surface Area:	71.66 %
Polar Surface area:	132.42 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-9.54356	39.7236	34.5607

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
O2P	N	GLY- 105	2.73	167.92	H-Bond (Protein Donor)	false
C5A	CB	ALA- 106	4.49	0	Hydrophobic	false
O3P	N	ALA- 106	3.04	174.44	H-Bond (Protein Donor)	false
C5A	CE1	PHE- 138	4.06	0	Hydrophobic	false
C2A	CG	GLU- 190	4.13	0	Hydrophobic	false
N1	OD1	ASP- 223	3.28	139.31	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 223	2.84	159.77	H-Bond (Ligand Donor)	false
C2A	CB	VAL- 225	4.09	0	Hydrophobic	false
C5	CG1	VAL- 225	3.84	0	Hydrophobic	false
C2A	CB	GLN- 226	4	0	Hydrophobic	false
O3	NE2	GLN- 226	2.85	138.55	H-Bond (Protein Donor)	false
O1P	N	THR- 281	2.69	155.64	H-Bond (Protein Donor)	false
O1P	OG1	THR- 281	2.92	141.77	H-Bond (Protein Donor)	false
O3	O	HOH- 2126	2.89	179.98	H-Bond (Protein Donor)	false
O2P	O	HOH- 2139	2.81	173.43	H-Bond (Protein Donor)	false
O2P	O	HOH- 2175	2.72	179.95	H-Bond (Protein Donor)	false