scPDB - 2xeg entry

Protein Data Bank Entry:

PDB ID : 2xeg

Resolution :1.590 Å

Experimental Method : X-ray

Deposition Date : 2010-05-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutamate carboxypeptidase 2
ID:	FOLH1_HUMAN
AC:	Q04609
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.17.21

Chains:

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

Ligand binding site composition:

B-Factor:	20.876
Number of residues:	72
Including
Standard Amino Acids:	61
Non Standard Amino Acids:	3
Water Molecules:	8
Cofactors:
Metals:	CL ZN ZN

Cavity properties

Ligandability	Volume (Å3)
0.218	847.125

% Hydrophobic	% Polar
38.25	61.75
According to VolSite

Ligand :

HET Code:	CI9
Formula:	C29H39N8O15
Molecular weight:	739.665 g/mol
DrugBank ID:	-
Buried Surface Area:	58.75 %
Polar Surface area:	339.9 Å2

Number of
H-Bond Acceptors:	20
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	7
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	29

Mass center Coordinates

X	Y	Z
24.4505	49.4846	43.8395

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
CAZ	CE1	PHE- 209	4.41	0	Hydrophobic	false
OAI	NH2	ARG- 210	3.33	131.07	H-Bond (Protein Donor)	false
OAI	NH1	ARG- 210	2.75	160.61	H-Bond (Protein Donor)	false
OAI	CZ	ARG- 210	3.47	0	Ionic (Protein Cationic)	false
OAG	ND2	ASN- 257	2.89	168.71	H-Bond (Protein Donor)	false
NBI	OE2	GLU- 424	3.01	120.23	H-Bond (Ligand Donor)	false
CAZ	CD2	LEU- 428	4.26	0	Hydrophobic	false
CAR	CD	ARG- 463	3.88	0	Hydrophobic	false
OAF	OG	SER- 501	3.38	138.96	H-Bond (Protein Donor)	false
CAN	CD	ARG- 511	4.1	0	Hydrophobic	false
CBT	CD	ARG- 511	3.39	0	Hydrophobic	false
CAT	CB	SER- 513	4.46	0	Hydrophobic	false
CAS	CB	SER- 513	3.97	0	Hydrophobic	false
NBI	O	GLY- 518	2.98	138.61	H-Bond (Ligand Donor)	false
N	O	GLY- 518	3.06	146.78	H-Bond (Ligand Donor)	false
OXT	ND2	ASN- 519	2.87	157.29	H-Bond (Protein Donor)	false
OXT	NH2	ARG- 534	2.88	163.38	H-Bond (Protein Donor)	false
OXT	CZ	ARG- 534	3.9	0	Ionic (Protein Cationic)	false
O	NH2	ARG- 536	2.85	151.85	H-Bond (Protein Donor)	false
O	NH1	ARG- 536	3.07	139.91	H-Bond (Protein Donor)	false
O	CZ	ARG- 536	3.4	0	Ionic (Protein Cationic)	false
CAU	CZ3	TRP- 541	4.27	0	Hydrophobic	false
CAT	CH2	TRP- 541	4.46	0	Hydrophobic	false
CAS	CH2	TRP- 541	3.6	0	Hydrophobic	false
CAR	CZ3	TRP- 541	3.72	0	Hydrophobic	false
CAN	CB	TRP- 541	3.45	0	Hydrophobic	false
DuAr	DuAr	TRP- 541	3.81	0	Aromatic Face/Face	false
OAD	OH	TYR- 552	2.72	165.65	H-Bond (Protein Donor)	false
CAQ	CZ	TYR- 552	4.21	0	Hydrophobic	false
CAP	CE1	TYR- 552	3.88	0	Hydrophobic	false
OAA	NZ	LYS- 699	2.67	153.54	H-Bond (Protein Donor)	false
OAA	NZ	LYS- 699	2.67	0	Ionic (Protein Cationic)	false
OAG	NZ	LYS- 699	3.78	0	Ionic (Protein Cationic)	false
OAC	OH	TYR- 700	2.58	161.96	H-Bond (Protein Donor)	false
CB	CE1	TYR- 700	3.88	0	Hydrophobic	false
CAQ	CZ	TYR- 700	3.75	0	Hydrophobic	false
CAW	CB	TYR- 700	4.28	0	Hydrophobic	false
CAY	CB	TYR- 700	3.63	0	Hydrophobic	false
CAX	CB	ALA- 701	4.26	0	Hydrophobic	false
CAW	CB	ALA- 701	3.92	0	Hydrophobic	false
OAD	ZN	ZN- 1751	2.57	0	Metal Acceptor	false
OXT	O	HOH- 2385	2.75	122.34	H-Bond (Protein Donor)	false
OAI	O	HOH- 2608	2.62	148.48	H-Bond (Protein Donor)	false
OAF	O	HOH- 2612	2.68	179.96	H-Bond (Protein Donor)	false