scPDB - 2hp2 entry

Protein Data Bank Entry:

PDB ID : 2hp2

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2006-07-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutamate-1-semialdehyde 2,1-aminomutase
ID:	GSA_SYNP6
AC:	P24630
Organism:	Synechococcus sp.
Reign:	Bacteria
TaxID:	269084
EC Number:	5.4.3.8

Chains:

Chain Name:	Percentage of Residues within binding site
A	79 %
B	21 %

Ligand binding site composition:

B-Factor:	20.114
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.731	648.000

% Hydrophobic	% Polar
40.10	59.90
According to VolSite

Ligand :

HET Code:	KE4
Formula:	C13H20N3O7P
Molecular weight:	361.288 g/mol
DrugBank ID:	-
Buried Surface Area:	72.88 %
Polar Surface area:	198.11 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
26.645	21.6859	33.7855

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
OE1	OG	SER- 1029	2.99	161.95	H-Bond (Protein Donor)	false
OP1	N	GLY- 1123	3.07	160.47	H-Bond (Protein Donor)	false
OP2	N	THR- 1124	2.76	151.96	H-Bond (Protein Donor)	false
OP2	OG1	THR- 1124	2.67	167.84	H-Bond (Protein Donor)	false
C5A	CE2	TYR- 1150	3.83	0	Hydrophobic	false
C2A	CG	GLU- 1212	3.84	0	Hydrophobic	false
O3	ND2	ASN- 1217	2.88	175.05	H-Bond (Protein Donor)	false
N1	OD2	ASP- 1245	2.66	165.48	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 1245	3.38	131.97	H-Bond (Ligand Donor)	false
C2A	CB	VAL- 1247	4.11	0	Hydrophobic	false
C4	CG1	VAL- 1247	4.18	0	Hydrophobic	false
C2A	CB	MET- 1248	4.25	0	Hydrophobic	false
C3	CE	MET- 1248	4.41	0	Hydrophobic	false
N4A	NZ	LYS- 1273	2.51	171.17	H-Bond (Protein Donor)	false
N5	OE2	GLU- 1406	3.07	153.15	H-Bond (Ligand Donor)	false
N5	OE2	GLU- 1406	3.07	0	Ionic (Ligand Cationic)	false
OP1	OG1	THR- 2305	2.9	156.13	H-Bond (Protein Donor)	false
OP3	N	THR- 2305	3.21	130.51	H-Bond (Protein Donor)	false
CB	CB	THR- 2305	3.83	0	Hydrophobic	false
CG	CG2	THR- 2305	3.74	0	Hydrophobic	false
OE1	O	HOH- 7364	2.76	179.98	H-Bond (Protein Donor)	false