scPDB - 1c6x entry

Protein Data Bank Entry:

PDB ID : 1c6x

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 1999-12-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protease
ID:	O09893_9HIV1
AC:	O09893
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	56 %
B	44 %

Ligand binding site composition:

B-Factor:	27.897
Number of residues:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.821	739.125

% Hydrophobic	% Polar
40.18	59.82
According to VolSite

Ligand :

HET Code:	3IN
Formula:	C37H57ClN8O5
Molecular weight:	729.352 g/mol
DrugBank ID:	DB02785
Buried Surface Area:	50.92 %
Polar Surface area:	156.86 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	6
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	3
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
39.3237	28.6585	18.4887

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
C16	CD2	LEU- 23	4.06	0	Hydrophobic	false
C5	CB	ALA- 28	3.98	0	Hydrophobic	false
C6	CB	ALA- 28	3.95	0	Hydrophobic	false
C5	CB	ASP- 30	4.33	0	Hydrophobic	false
C6	CG2	VAL- 32	4.28	0	Hydrophobic	false
C7	CD1	ILE- 47	4.03	0	Hydrophobic	false
C29	CD1	ILE- 50	4.21	0	Hydrophobic	false
CL1	CZ	PHE- 53	4.4	0	Hydrophobic	false
C19	CG	PRO- 81	3.65	0	Hydrophobic	false
C17	CG2	THR- 82	3.3	0	Hydrophobic	false
C6	CD1	ILE- 84	3.45	0	Hydrophobic	false
O2	OD2	ASP- 225	2.83	125.57	H-Bond (Ligand Donor)	false
O2	OD1	ASP- 225	2.93	166.46	H-Bond (Ligand Donor)	false
C29	CB	ALA- 228	3.59	0	Hydrophobic	false
O4	N	ASP- 229	2.88	162.34	H-Bond (Protein Donor)	false
C24	CB	ASP- 229	4.49	0	Hydrophobic	false
C25	CG2	VAL- 232	4.23	0	Hydrophobic	false
C6	CD1	ILE- 250	3.62	0	Hydrophobic	false
C14	CG1	ILE- 250	3.93	0	Hydrophobic	false
C29	CD1	ILE- 284	4.05	0	Hydrophobic	false