scPDB - 4weq entry

Protein Data Bank Entry:

PDB ID : 4weq

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2014-09-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD-dependent dehydrogenase
ID:	Q92T34_RHIME
AC:	Q92T34
Organism:	Rhizobium meliloti
Reign:	Bacteria
TaxID:	266834
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	47.371
Number of residues:	50
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.677	678.375

% Hydrophobic	% Polar
39.80	60.20
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	69.41 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-38.3101	23.999	24.1691

Binding mode :

What is Poseview ?

2D View
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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
C3D	CB	ALA- 74	4.49	0	Hydrophobic	false
C5N	CB	ALA- 74	3.92	0	Hydrophobic	false
O2A	CZ	ARG- 92	3.99	0	Ionic (Protein Cationic)	false
O2N	CZ	ARG- 92	3.38	0	Ionic (Protein Cationic)	false
O2N	NH2	ARG- 92	3.09	136.78	H-Bond (Protein Donor)	false
O2N	NH1	ARG- 92	2.8	151.48	H-Bond (Protein Donor)	false
C5N	CD2	LEU- 98	4.45	0	Hydrophobic	false
C3N	CE	MET- 102	3.51	0	Hydrophobic	false
O3B	N	MET- 147	3.03	129.3	H-Bond (Protein Donor)	false
O1A	N	VAL- 149	3.01	168.36	H-Bond (Protein Donor)	false
O1N	N	LEU- 150	3	166.91	H-Bond (Protein Donor)	false
C5D	CD1	LEU- 150	4.17	0	Hydrophobic	false
C5N	CD1	LEU- 150	3.74	0	Hydrophobic	false
C1B	CB	SER- 169	4.24	0	Hydrophobic	false
O1X	OG	SER- 171	2.84	159.28	H-Bond (Protein Donor)	false
O1X	N	SER- 171	3.26	153.69	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 173	3.5	0	Ionic (Protein Cationic)	false
C1B	CD2	LEU- 200	3.95	0	Hydrophobic	false
C5B	CG	PRO- 201	4.17	0	Hydrophobic	false
C3D	CB	PRO- 201	4.46	0	Hydrophobic	false
N7N	O	ALA- 232	2.89	153.71	H-Bond (Ligand Donor)	false
N7N	OD2	ASP- 258	2.89	168.65	H-Bond (Ligand Donor)	false
O7N	N	ALA- 285	3.23	163.83	H-Bond (Protein Donor)	false
C4N	CB	ALA- 285	4.08	0	Hydrophobic	false
C5B	CD2	TYR- 319	4.34	0	Hydrophobic	false
C2B	CE2	TYR- 319	3.89	0	Hydrophobic	false
O2D	O	HOH- 610	2.9	169.73	H-Bond (Protein Donor)	false
O1N	O	HOH- 626	2.69	179.96	H-Bond (Protein Donor)	false