scPDB - 1mrx entry

Protein Data Bank Entry:

PDB ID : 1mrx

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2002-09-18

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_HV1BR
AC:	P03367
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11686
EC Number:	3.4.23.16

Chains:

Chain Name:	Percentage of Residues within binding site
A	52 %
B	48 %

Ligand binding site composition:

B-Factor:	21.976
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.941	604.125

% Hydrophobic	% Polar
50.28	49.72
According to VolSite

Ligand :

HET Code:	K57
Formula:	C28H37N3O5S
Molecular weight:	527.675 g/mol
DrugBank ID:	-
Buried Surface Area:	75.31 %
Polar Surface area:	144.27 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
15.821	22.4652	17.2999

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
C24	CD2	LEU- 23	4.4	0	Hydrophobic	false
C27	CD2	LEU- 23	3.46	0	Hydrophobic	false
N9	O	GLY- 27	2.98	161.36	H-Bond (Ligand Donor)	false
C7	CB	ALA- 28	3.68	0	Hydrophobic	false
C35	CB	ALA- 28	4.27	0	Hydrophobic	false
C67	CB	ALA- 28	4.45	0	Hydrophobic	false
C5	CB	ALA- 28	3.77	0	Hydrophobic	false
C1	CB	ASP- 29	3.94	0	Hydrophobic	false
C6	CB	ASP- 30	4.38	0	Hydrophobic	false
C35	CB	ASP- 30	4.44	0	Hydrophobic	false
O33	OD2	ASP- 30	2.69	166.76	H-Bond (Ligand Donor)	false
C7	CG2	VAL- 32	3.82	0	Hydrophobic	false
C67	CG2	VAL- 32	4.05	0	Hydrophobic	false
C6	CB	ILE- 47	4.24	0	Hydrophobic	false
C7	CD1	ILE- 47	4.38	0	Hydrophobic	false
C67	CD1	ILE- 47	4.5	0	Hydrophobic	false
C71	CB	ILE- 47	3.97	0	Hydrophobic	false
C7	CG1	ILE- 50	3.87	0	Hydrophobic	false
C20	CB	ILE- 50	4.08	0	Hydrophobic	false
C21	CD1	ILE- 50	3.93	0	Hydrophobic	false
S17	CG1	ILE- 50	4.13	0	Hydrophobic	false
C67	CD1	ILE- 50	4.01	0	Hydrophobic	false
C71	CG2	ILE- 50	4.16	0	Hydrophobic	false
C22	CB	PRO- 81	3.73	0	Hydrophobic	false
S17	CG	PRO- 81	3.54	0	Hydrophobic	false
C28	CE1	PHE- 82	3.96	0	Hydrophobic	false
C23	CD1	PHE- 82	3.39	0	Hydrophobic	false
C23	CB	PHE- 82	3.62	0	Hydrophobic	false
C27	CD1	PHE- 82	3.67	0	Hydrophobic	false
C7	CG2	VAL- 84	4.5	0	Hydrophobic	false
C27	CG1	VAL- 84	4.2	0	Hydrophobic	false
C67	CG2	VAL- 84	4.5	0	Hydrophobic	false
C19	CG1	VAL- 84	4.04	0	Hydrophobic	false
N30	O	HOH- 102	2.95	156.33	H-Bond (Ligand Donor)	false