scPDB - 3f3s entry

Protein Data Bank Entry:

PDB ID : 3f3s

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2008-10-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lambda-crystallin homolog
ID:	CRYL1_HUMAN
AC:	Q9Y2S2
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.706
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.997	1080.000

% Hydrophobic	% Polar
40.94	59.06
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	68.31 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-72.0326	16.4461	-2.60052

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
O2A	N	VAL- 16	2.96	174.56	H-Bond (Protein Donor)	false
O2N	N	ILE- 17	2.91	167.8	H-Bond (Protein Donor)	false
C5D	CB	ILE- 17	4.39	0	Hydrophobic	false
C3N	CG1	ILE- 17	3.73	0	Hydrophobic	false
C4N	CD1	ILE- 17	3.65	0	Hydrophobic	false
O3B	OD2	ASP- 36	2.74	154.35	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 36	3.27	136.62	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 36	2.71	156.16	H-Bond (Ligand Donor)	false
C5B	CG	PRO- 96	4.14	0	Hydrophobic	false
O3D	OE1	GLU- 97	2.81	151.42	H-Bond (Ligand Donor)	false
C3D	CB	GLU- 97	3.99	0	Hydrophobic	false
O3D	NZ	LYS- 102	2.75	163.1	H-Bond (Protein Donor)	false
C5N	CG	PRO- 146	4.21	0	Hydrophobic	false
C4N	CB	ASN- 148	3.95	0	Hydrophobic	false
N7N	O	ASN- 244	3.14	121.5	H-Bond (Ligand Donor)	false
O1A	CZ	ARG- 254	3.92	0	Ionic (Protein Cationic)	false
C2D	CE1	TYR- 255	4.15	0	Hydrophobic	false
O2N	O	HOH- 490	2.77	169.22	H-Bond (Protein Donor)	false