scPDB - 3cv7 entry

Protein Data Bank Entry:

PDB ID : 3cv7

Resolution :2.410 Å

Experimental Method : X-ray

Deposition Date : 2008-04-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alcohol dehydrogenase [NADP(+)]
ID:	AK1A1_PIG
AC:	P50578
Organism:	Sus scrofa
Reign:	Eukaryota
TaxID:	9823
EC Number:	1.1.1.2

Chains:

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

Ligand binding site composition:

B-Factor:	17.398
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.465	590.625

% Hydrophobic	% Polar
46.86	53.14
According to VolSite

Ligand :

HET Code:	C2U
Formula:	C7H3Cl2O3
Molecular weight:	206.003 g/mol
DrugBank ID:	-
Buried Surface Area:	63.43 %
Polar Surface area:	60.36 Å2

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

Mass center Coordinates

X	Y	Z
2.532	27.5239	3.74325

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
CL2	CE2	TRP- 22	4.03	0	Hydrophobic	false
C1	CG2	ILE- 49	4.24	0	Hydrophobic	false
CL2	CG1	ILE- 49	4.21	0	Hydrophobic	false
C3	CG1	ILE- 49	4.07	0	Hydrophobic	false
O7A	OH	TYR- 50	3.43	134.02	H-Bond (Protein Donor)	false
CL2	CD1	TYR- 50	4.22	0	Hydrophobic	false
CL4	CH2	TRP- 82	3.4	0	Hydrophobic	false
O7B	NE2	HIS- 113	3.41	136.32	H-Bond (Protein Donor)	false
O5	NE1	TRP- 114	3.28	145.89	H-Bond (Protein Donor)	false
CL4	CE1	PHE- 125	4.39	0	Hydrophobic	false
CL4	NH2	ARG- 312	2.77	154.84	Weak HBond PROT	false