scPDB - 4i1r entry

Protein Data Bank Entry:

PDB ID : 4i1r

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2012-11-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mucosa-associated lymphoid tissue lymphoma translocation protein 1
ID:	MALT1_HUMAN
AC:	Q9UDY8
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.22

Chains:

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

Ligand binding site composition:

B-Factor:	89.416
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.987	327.375

% Hydrophobic	% Polar
65.98	34.02
According to VolSite

Ligand :

HET Code:	LZU
Formula:	C21H27N2S2
Molecular weight:	371.582 g/mol
DrugBank ID:	-
Buried Surface Area:	64.46 %
Polar Surface area:	58.28 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-28.1809	-15.2464	20.4019

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
CAJ	CB	VAL- 344	3.74	0	Hydrophobic	false
SAX	CG1	VAL- 344	3.79	0	Hydrophobic	false
SAY	CD1	LEU- 346	3.86	0	Hydrophobic	false
CAI	CD1	LEU- 346	4.34	0	Hydrophobic	false
SAX	CB	LYS- 379	3.36	0	Hydrophobic	false
CAR	CG2	VAL- 381	4.2	0	Hydrophobic	false
CAT	CG1	VAL- 381	4.31	0	Hydrophobic	false
SAY	CB	VAL- 381	4.15	0	Hydrophobic	false
CAS	CG2	VAL- 381	3.31	0	Hydrophobic	false
CAI	CB	ALA- 394	3.94	0	Hydrophobic	false
NAV	OE1	GLU- 397	2.84	177.66	H-Bond (Ligand Donor)	false
NAV	OE1	GLU- 397	2.84	0	Ionic (Ligand Cationic)	false
NAV	OE2	GLU- 397	3.99	0	Ionic (Ligand Cationic)	false
CAD	CB	GLU- 397	3.5	0	Hydrophobic	false
SAY	CB	PHE- 398	4	0	Hydrophobic	false
CAL	CD2	LEU- 401	4.3	0	Hydrophobic	false
CAU	CD1	LEU- 401	3.65	0	Hydrophobic	false
CAK	CD1	LEU- 401	3.52	0	Hydrophobic	false
CAB	CD	ARG- 576	3.63	0	Hydrophobic	false
SAX	CG	ARG- 576	4.48	0	Hydrophobic	false
CAB	CB	GLN- 579	4.46	0	Hydrophobic	false
CAB	CB	TRP- 580	3.68	0	Hydrophobic	false
CAH	CD1	LEU- 715	3.74	0	Hydrophobic	false
CAC	SD	MET- 717	4.21	0	Hydrophobic	false
CAD	CE	MET- 717	3.61	0	Hydrophobic	false