scPDB - 1s1t entry

Protein Data Bank Entry:

PDB ID : 1s1t

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2004-01-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Gag-Pol polyprotein
ID:	POL_HV1H2
AC:	P04585
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11706
EC Number:	2.7.7.49

Chains:

Chain Name:	Percentage of Residues within binding site
A	94 %
B	6 %

Ligand binding site composition:

B-Factor:	41.143
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.567	330.750

% Hydrophobic	% Polar
78.57	21.43
According to VolSite

Ligand :

HET Code:	UC1
Formula:	C17H18ClNO2S
Molecular weight:	335.848 g/mol
DrugBank ID:	DB05871
Buried Surface Area:	82.43 %
Polar Surface area:	66.49 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-0.913227	-34.699	24.1977

Binding mode :

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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
CF	CB	PRO- 95	4.19	0	Hydrophobic	false
CA	CG2	ILE- 100	4.02	0	Hydrophobic	false
C2	CD1	ILE- 100	3.73	0	Hydrophobic	false
N	O	LYS- 101	2.67	148.24	H-Bond (Ligand Donor)	false
C1	CG	LYS- 103	3.73	0	Hydrophobic	false
C3	CG1	VAL- 106	3.88	0	Hydrophobic	false
CC	CG1	VAL- 106	4.19	0	Hydrophobic	false
C4	CG2	VAL- 106	3.77	0	Hydrophobic	false
C6	CG2	VAL- 106	3.77	0	Hydrophobic	false
CA	CG	GLU- 138	4.03	0	Hydrophobic	false
CA	CG1	VAL- 179	4.35	0	Hydrophobic	false
CA	CB	TYR- 181	3.82	0	Hydrophobic	false
CF	CE1	TYR- 181	4.12	0	Hydrophobic	false
CG	CD1	TYR- 181	3.9	0	Hydrophobic	false
CC	CD2	TYR- 188	3.69	0	Hydrophobic	false
CG	CD2	TYR- 188	3.67	0	Hydrophobic	false
CL	CD2	PHE- 227	3.52	0	Hydrophobic	false
CC	CD2	PHE- 227	4.4	0	Hydrophobic	false
CF	CE2	TRP- 229	3.52	0	Hydrophobic	false
CG	CE3	TRP- 229	3.75	0	Hydrophobic	false
CF	CD1	LEU- 234	4.22	0	Hydrophobic	false
CL	CB	LEU- 234	3.63	0	Hydrophobic	false