scPDB - 3mcv entry

Protein Data Bank Entry:

PDB ID : 3mcv

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2010-03-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pteridine reductase
ID:	O76290_TRYBB
AC:	O76290
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	5702
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	13.990
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.944	988.875

% Hydrophobic	% Polar
42.32	57.68
According to VolSite

Ligand :

HET Code:	MCV
Formula:	C16H18N4O2S
Molecular weight:	330.405 g/mol
DrugBank ID:	-
Buried Surface Area:	74.78 %
Polar Surface area:	124.52 Å2

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

Mass center Coordinates

X	Y	Z
1.38335	15.5983	30.3209

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
NAC	OG	SER- 95	2.79	154.93	H-Bond (Ligand Donor)	false
NAC	O	SER- 95	3.16	124.23	H-Bond (Ligand Donor)	false
CAA	CZ	PHE- 97	4.41	0	Hydrophobic	false
CAJ	CE1	PHE- 97	4.07	0	Hydrophobic	false
SAO	CE2	PHE- 97	3.71	0	Hydrophobic	false
DuAr	DuAr	PHE- 97	3.89	0	Aromatic Face/Face	false
CAB	CG	MET- 163	4.41	0	Hydrophobic	false
CAE	SG	CYS- 168	3.42	0	Hydrophobic	false
CAA	CZ	PHE- 171	3.91	0	Hydrophobic	false
SAO	CZ	TYR- 174	3.76	0	Hydrophobic	false
CAB	CB	VAL- 206	4.4	0	Hydrophobic	false
CAU	CG1	VAL- 206	4.15	0	Hydrophobic	false
CAI	CD2	LEU- 209	3.94	0	Hydrophobic	false
CAH	CG	PRO- 210	3.79	0	Hydrophobic	false
CAJ	CG	PRO- 210	3.8	0	Hydrophobic	false
CAA	CE	MET- 213	4.02	0	Hydrophobic	false
CAP	CE	MET- 213	3.42	0	Hydrophobic	false
CAB	CZ3	TRP- 221	3.78	0	Hydrophobic	false
CAF	CZ2	TRP- 221	3.38	0	Hydrophobic	false
N1	O2A	NAP- 269	2.74	156.1	H-Bond (Ligand Donor)	false
NAC	O2A	NAP- 269	3.11	134.64	H-Bond (Ligand Donor)	false
CAJ	C3N	NAP- 269	4.32	0	Hydrophobic	false
SAO	C4N	NAP- 269	3.43	0	Hydrophobic	false