scPDB - 1qip entry

Protein Data Bank Entry:

PDB ID : 1qip

Resolution :1.720 Å

Experimental Method : X-ray

Deposition Date : 1999-06-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lactoylglutathione lyase
ID:	LGUL_HUMAN
AC:	Q04760
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.4.1.5

Chains:

Chain Name:	Percentage of Residues within binding site
C	43 %
D	57 %

Ligand binding site composition:

B-Factor:	21.137
Number of residues:	44
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.157	1255.500

% Hydrophobic	% Polar
49.46	50.54
According to VolSite

Ligand :

HET Code:	GNB
Formula:	C18H23N4O10S
Molecular weight:	487.461 g/mol
DrugBank ID:	DB03130
Buried Surface Area:	57.51 %
Polar Surface area:	266.67 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
67.8343	56.8823	43.116

Binding mode :

What is Poseview ?

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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
OT1	CZ	ARG- 37	3.81	0	Ionic (Protein Cationic)	false
OT2	CZ	ARG- 37	3.6	0	Ionic (Protein Cationic)	false
OT1	NE	ARG- 37	2.82	160.78	H-Bond (Protein Donor)	false
OT2	NH2	ARG- 37	3.04	139.04	H-Bond (Protein Donor)	false
OT2	NE	ARG- 37	3.3	134.74	H-Bond (Protein Donor)	false
CM2	SG	CYS- 60	4.35	0	Hydrophobic	false
CM1	SG	CYS- 60	3.56	0	Hydrophobic	false
CH	CZ	PHE- 62	3.96	0	Hydrophobic	false
CB	CG	PHE- 67	3.57	0	Hydrophobic	false
SG2	CZ	PHE- 67	4.07	0	Hydrophobic	false
CG	CE2	PHE- 67	3.57	0	Hydrophobic	false
SG2	CD1	LEU- 69	3.92	0	Hydrophobic	false
CL1	CD1	LEU- 69	4.18	0	Hydrophobic	false
CM2	CG2	ILE- 88	4.06	0	Hydrophobic	false
CM2	CD1	LEU- 92	4.38	0	Hydrophobic	false
CM1	CD1	LEU- 92	3.75	0	Hydrophobic	false
CB	CG2	THR- 101	3.62	0	Hydrophobic	false
OT1	ND2	ASN- 103	2.84	170	H-Bond (Protein Donor)	false
N	OD1	ASN- 103	2.78	158.28	H-Bond (Ligand Donor)	false
OT1	CZ	ARG- 122	3.58	0	Ionic (Protein Cationic)	false
SG2	CE	MET- 157	4.02	0	Hydrophobic	false
CH	SD	MET- 157	3.96	0	Hydrophobic	false
CB2	CZ	PHE- 162	4.14	0	Hydrophobic	false
CG2	CE	MET- 179	3.67	0	Hydrophobic	false
CM2	CB	MET- 179	3.8	0	Hydrophobic	false
CG2	CE	MET- 179	3.67	0	Hydrophobic	false
CL2	CB	LEU- 182	4.19	0	Hydrophobic	false
CH	CD1	LEU- 182	3.89	0	Hydrophobic	false
N2	O	HOH- 1049	3.06	145.41	H-Bond (Ligand Donor)	false