scPDB - 1w6h entry

Protein Data Bank Entry:

PDB ID : 1w6h

Resolution :2.240 Å

Experimental Method : X-ray

Deposition Date : 2004-08-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.660	8.870	8.660	0.300	9.300	3

List of CHEMBLId :

CHEMBL112598

Binding Site :

Uniprot Annotation

Name:	Plasmepsin-2
ID:	PLM2_PLAFA
AC:	P46925
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5833
EC Number:	3.4.23.39

Chains:

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

Ligand binding site composition:

B-Factor:	29.540
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.413	1005.750

% Hydrophobic	% Polar
46.98	53.02
According to VolSite

Ligand :

HET Code:	TIT
Formula:	C32H45BrN6O7
Molecular weight:	705.640 g/mol
DrugBank ID:	-
Buried Surface Area:	51.74 %
Polar Surface area:	201.83 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	6
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
11.9581	8.4103	23.5766

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
C27	CD1	ILE- 32	3.61	0	Hydrophobic	false
O04	OD2	ASP- 34	2.76	151.52	H-Bond (Ligand Donor)	false
O04	OD1	ASP- 34	3.09	139.95	H-Bond (Ligand Donor)	false
N03	O	GLY- 36	3.17	174.39	H-Bond (Ligand Donor)	false
C28	CB	SER- 37	4.46	0	Hydrophobic	false
C28	CE	MET- 75	4.22	0	Hydrophobic	false
N02	O	ASN- 76	3.16	164.02	H-Bond (Ligand Donor)	false
C23	CB	TYR- 77	4.49	0	Hydrophobic	false
C20	CD2	TYR- 77	3.89	0	Hydrophobic	false
C07	CD2	TYR- 77	4.15	0	Hydrophobic	false
C28	CD2	TYR- 77	4.46	0	Hydrophobic	false
O03	N	VAL- 78	2.64	146.37	H-Bond (Protein Donor)	false
C31	CG2	VAL- 78	4.04	0	Hydrophobic	false
C19	CG1	VAL- 78	4.37	0	Hydrophobic	false
C17	CB	VAL- 78	3.74	0	Hydrophobic	false
N05	OG	SER- 79	3.3	148.35	H-Bond (Ligand Donor)	false
O05	N	SER- 79	3.39	152.55	H-Bond (Protein Donor)	false
N06	OG	SER- 79	2.65	141.54	H-Bond (Protein Donor)	false
C24	CB	SER- 79	4.22	0	Hydrophobic	false
BR	CD2	PHE- 111	3.63	0	Hydrophobic	false
BR	CB	THR- 114	3.34	0	Hydrophobic	false
C15	CG2	THR- 114	3.81	0	Hydrophobic	false
C26	CG2	THR- 114	3.89	0	Hydrophobic	false
C22	CD1	ILE- 123	4.34	0	Hydrophobic	false
C28	CD1	LEU- 131	4.46	0	Hydrophobic	false
N04	OG1	THR- 217	3.28	148.8	H-Bond (Ligand Donor)	false
C18	CG2	THR- 217	4.33	0	Hydrophobic	false
C19	CG2	THR- 217	4.22	0	Hydrophobic	false
C13	CB	SER- 218	4.34	0	Hydrophobic	false
O06	N	SER- 218	3.22	153.22	H-Bond (Protein Donor)	false
C19	CG2	THR- 221	4.26	0	Hydrophobic	false
C18	CD1	ILE- 300	3.75	0	Hydrophobic	false