scPDB - 1ur5 entry

Protein Data Bank Entry:

PDB ID : 1ur5

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2003-10-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Malate dehydrogenase
ID:	MDH_CHLAA
AC:	P80040
Organism:	Chloroflexus aurantiacus
Reign:	Bacteria
TaxID:	324602
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.994
Number of residues:	42
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.567	563.625

% Hydrophobic	% Polar
35.93	64.07
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	59.87 %
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
87.0485	19.0416	78.6048

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
O2A	N	PHE- 12	3.25	158.25	H-Bond (Protein Donor)	false
O2N	N	VAL- 13	3.07	157.13	H-Bond (Protein Donor)	false
C5N	CG2	VAL- 13	3.62	0	Hydrophobic	false
O3B	OD2	ASP- 33	2.71	165.51	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 33	3.45	128.61	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 33	2.82	167.71	H-Bond (Ligand Donor)	false
C1B	CB	SER- 78	4.26	0	Hydrophobic	false
C3N	CG1	VAL- 118	4.31	0	Hydrophobic	false
O3D	N	ASN- 120	3.4	169.35	H-Bond (Protein Donor)	false
N7N	OD1	ASN- 120	3.25	149.66	H-Bond (Ligand Donor)	false
C4N	CD2	LEU- 147	4.42	0	Hydrophobic	false
N7N	NE2	HIS- 175	2.67	144.31	H-Bond (Ligand Donor)	false
C4N	CB	PRO- 229	3.34	0	Hydrophobic	false