scPDB - 2po3 entry

Protein Data Bank Entry:

PDB ID : 2po3

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2007-04-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4-dehydrase
ID:	Q9ZGH0_STRVZ
AC:	Q9ZGH0
Organism:	Streptomyces venezuelae
Reign:	Bacteria
TaxID:	54571
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	23 %
B	77 %

Ligand binding site composition:

B-Factor:	32.680
Number of residues:	50
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.910	931.500

% Hydrophobic	% Polar
44.20	55.80
According to VolSite

Ligand :

HET Code:	T4K
Formula:	C24H31N4O19P3
Molecular weight:	772.440 g/mol
DrugBank ID:	-
Buried Surface Area:	67.6 %
Polar Surface area:	383.84 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	4
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
31.5133	-20.1781	-20.612

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
N31	O	GLN- 1045	3.08	158.01	H-Bond (Ligand Donor)	false
O41	N	LEU- 1047	2.9	154.53	H-Bond (Protein Donor)	false
O2G	ND2	ASN- 1049	3.4	168.12	H-Bond (Protein Donor)	false
O1P	ND2	ASN- 1049	3.08	150.53	H-Bond (Protein Donor)	false
C5A	CB	ASN- 1049	3.74	0	Hydrophobic	false
C5B	CZ	PHE- 1227	4.45	0	Hydrophobic	false
OP3	ND2	ASN- 1241	2.85	172.53	H-Bond (Protein Donor)	false
O3	O	VAL- 2023	2.69	172.82	H-Bond (Ligand Donor)	false
C5B	CB	ALA- 2076	3.98	0	Hydrophobic	false
OP2	N	ALA- 2076	2.97	169.15	H-Bond (Protein Donor)	false
OP3	N	THR- 2077	2.86	163.08	H-Bond (Protein Donor)	false
OP3	OG1	THR- 2077	2.65	157.94	H-Bond (Protein Donor)	false
C2A	CB	PHE- 2100	3.83	0	Hydrophobic	false
C5B	CD2	PHE- 2100	4.47	0	Hydrophobic	false
C3G	CE2	PHE- 2100	4.21	0	Hydrophobic	false
C5G	CE1	PHE- 2100	4.04	0	Hydrophobic	false
C6G	CD1	PHE- 2100	4.07	0	Hydrophobic	false
C5B	CB	ALA- 2102	3.88	0	Hydrophobic	false
C2A	CG1	VAL- 2145	4.08	0	Hydrophobic	false
N1L	OD2	ASP- 2171	2.56	172.07	H-Bond (Ligand Donor)	false
C2A	CB	ALA- 2173	3.9	0	Hydrophobic	false
OP2	OG	SER- 2195	2.64	171.97	H-Bond (Protein Donor)	false
C5A	CB	ALA- 2198	4.45	0	Hydrophobic	false
C1	CG2	THR- 2199	4.22	0	Hydrophobic	false
C5A	CG2	THR- 2199	4.17	0	Hydrophobic	false
O3L	NZ	LYS- 2200	3.42	137.51	H-Bond (Protein Donor)	false
C6G	CE2	TYR- 2329	3.93	0	Hydrophobic	false
O4P	OH	TYR- 2329	3.02	150.49	H-Bond (Protein Donor)	false
C6G	CE2	PHE- 2330	3.79	0	Hydrophobic	false
OP2	O	HOH- 2710	2.84	179.96	H-Bond (Protein Donor)	false