scPDB - 3bhm entry

Protein Data Bank Entry:

PDB ID : 3bhm

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-11-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carbonyl reductase [NADPH] 1
ID:	CBR1_HUMAN
AC:	P16152
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.184

Chains:

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

Ligand binding site composition:

B-Factor:	18.025
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.477	270.000

% Hydrophobic	% Polar
55.00	45.00
According to VolSite

Ligand :

HET Code:	AHE
Formula:	C11H18N3O7S
Molecular weight:	336.342 g/mol
DrugBank ID:	DB04153
Buried Surface Area:	46.85 %
Polar Surface area:	211.63 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
32.7099	19.0462	6.93918

Binding mode :

What is Poseview ?

2D View
3D View

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
SG2	CB	ALA- 93	3.63	0	Hydrophobic	false
N2	O	PHE- 94	2.91	146.77	H-Bond (Ligand Donor)	false
O32	N	VAL- 96	2.8	150.19	H-Bond (Protein Donor)	false
N1	OE1	GLN- 105	3.01	151.93	H-Bond (Ligand Donor)	false
CD2	CG	MET- 141	3.81	0	Hydrophobic	false
O11	N	ALA- 192	2.91	152.22	H-Bond (Protein Donor)	false
CG1	CB	TYR- 193	4.04	0	Hydrophobic	false
SG2	CD2	TYR- 193	3.52	0	Hydrophobic	false
CD2	CE2	TYR- 193	3.61	0	Hydrophobic	false
O12	N	TYR- 193	2.75	158.65	H-Bond (Protein Donor)	false
CB2	CG	MET- 234	4.33	0	Hydrophobic	false
O12	O	HOH- 416	2.83	156.15	H-Bond (Protein Donor)	false