scPDB - 3mb9 entry

Protein Data Bank Entry:

PDB ID : 3mb9

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2010-03-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.720	7.720	7.720	0.000	7.720	1

List of CHEMBLId :

CHEMBL10372

Binding Site :

Uniprot Annotation

Name:	Aldose reductase
ID:	ALDR_HUMAN
AC:	P15121
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.21

Chains:

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

Ligand binding site composition:

B-Factor:	15.703
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.975	438.750

% Hydrophobic	% Polar
64.62	35.38
According to VolSite

Ligand :

HET Code:	ZST
Formula:	C19H11F3N3O3S
Molecular weight:	418.369 g/mol
DrugBank ID:	DB08772
Buried Surface Area:	80.18 %
Polar Surface area:	113.93 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
17.0021	9.05455	-12.201

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
C17	CE3	TRP- 20	3.93	0	Hydrophobic	false
C8	CE2	TRP- 20	3.47	0	Hydrophobic	false
C7	CG1	VAL- 47	4.38	0	Hydrophobic	false
O3	OH	TYR- 48	2.69	160.88	H-Bond (Protein Donor)	false
S1	CH2	TRP- 79	3.82	0	Hydrophobic	false
C14	SG	CYS- 80	3.93	0	Hydrophobic	false
O3	NE2	HIS- 110	2.72	150.95	H-Bond (Protein Donor)	false
C9	CZ2	TRP- 111	4.22	0	Hydrophobic	false
S1	CE2	TRP- 111	3.67	0	Hydrophobic	false
C14	CB	TRP- 111	3.61	0	Hydrophobic	false
F3	CE3	TRP- 111	3.54	0	Hydrophobic	false
O2	NE1	TRP- 111	2.94	165.25	H-Bond (Protein Donor)	false
DuAr	DuAr	TRP- 111	3.51	0	Aromatic Face/Face	false
F3	CG	PRO- 112	4.42	0	Hydrophobic	false
F2	CB	ALA- 113	3.29	0	Hydrophobic	false
F2	CE1	PHE- 115	3.87	0	Hydrophobic	false
S1	CE2	PHE- 122	3.76	0	Hydrophobic	false
C5	CZ	PHE- 122	3.37	0	Hydrophobic	false
C9	CH2	TRP- 219	3.72	0	Hydrophobic	false
C9	CB	CYS- 298	4.32	0	Hydrophobic	false
C17	SG	CYS- 298	3.92	0	Hydrophobic	false
C9	CB	LEU- 300	3.91	0	Hydrophobic	false
C11	CB	LEU- 300	4.49	0	Hydrophobic	false
C16	CB	LEU- 300	4.4	0	Hydrophobic	false
N3	N	LEU- 300	3.17	143.97	H-Bond (Protein Donor)	false
C16	CB	CYS- 303	4.1	0	Hydrophobic	false
C15	SG	CYS- 303	3.98	0	Hydrophobic	false
F2	CB	CYS- 303	3.3	0	Hydrophobic	false
F2	CB	HIS- 306	4.19	0	Hydrophobic	false
F1	CD1	TYR- 309	3.26	0	Hydrophobic	false
F1	CG	PRO- 310	4.21	0	Hydrophobic	false
F3	CG	PRO- 310	4.38	0	Hydrophobic	false
C17	C4N	NAP- 500	3.32	0	Hydrophobic	false