scPDB - 4is3 entry

Protein Data Bank Entry:

PDB ID : 4is3

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-01-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase 2
ID:	BAIA2_CLOSV
AC:	P19337
Organism:	Clostridium scindens
Reign:	Bacteria
TaxID:	29347
EC Number:	1.17.98.1

Chains:

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

Ligand binding site composition:

B-Factor:	23.745
Number of residues:	50
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.277	1053.000

% Hydrophobic	% Polar
44.23	55.77
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	77.55 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-2.20627	36.5735	28.3615

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
O3B	OG1	THR- 15	2.7	145.45	H-Bond (Ligand Donor)	false
O3B	N	THR- 15	3.43	144.5	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 16	3.71	0	Ionic (Protein Cationic)	false
O1A	NE	ARG- 16	3.12	143.32	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 16	3.49	130.82	H-Bond (Protein Donor)	false
C3B	CG	ARG- 16	3.82	0	Hydrophobic	false
O2N	N	ILE- 18	2.9	161.85	H-Bond (Protein Donor)	false
C5D	CD1	ILE- 18	4.01	0	Hydrophobic	false
O2B	N	GLU- 38	3.23	150.92	H-Bond (Protein Donor)	false
O2B	OE1	GLU- 42	3.02	120.98	H-Bond (Ligand Donor)	false
O3D	O	ASN- 92	2.79	148.84	H-Bond (Ligand Donor)	false
C1B	CB	ALA- 93	3.85	0	Hydrophobic	false
C4D	CG2	THR- 142	3.75	0	Hydrophobic	false
C5N	CB	SER- 144	3.89	0	Hydrophobic	false
O3D	NZ	LYS- 161	2.95	140.3	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 161	3.01	136.23	H-Bond (Protein Donor)	false
C5N	CB	PRO- 187	3.89	0	Hydrophobic	false
C3N	CG2	VAL- 190	4.16	0	Hydrophobic	false
O7N	N	VAL- 190	2.73	164.99	H-Bond (Protein Donor)	false
O1N	OG1	THR- 192	2.68	168.87	H-Bond (Protein Donor)	false
N7N	OG1	THR- 192	3.26	123.42	H-Bond (Ligand Donor)	false
C2D	SD	MET- 194	3.86	0	Hydrophobic	false
C3N	SD	MET- 194	4.12	0	Hydrophobic	false
O2N	O	HOH- 681	2.83	179.94	H-Bond (Protein Donor)	false
O2B	O	HOH- 739	2.98	147.49	H-Bond (Ligand Donor)	false