PDBe < PISA < EMBL-EBI

PISA Interface List.

Session Map (id=768-9O-MDF)

Interfaces in PDB 4xud crystal.
Space symmetry group: P 21 21 21. Resolution: 2.40 Å

SYNTHESIS AND EVALUATION OF HETEROCYCLIC CATECHOL MIMICS AS INHIBITORS OF CATECHOL-O-METHYLTRANSFERASE (COMT): STRUCTURE WITH CMPD32 ([1- (BIPHENYL-3-YL)-5-HYDROXY-4-OXO-1,4-DIHYDROPYRIDIN-3-YL]BORONIC ACID)

Interfaces

##		Structure 1				×	Structure 2						interface area, Å²	ΔⁱG kcal/mol	ΔⁱG P-value	N_HB	N_SB	N_DS	CSS
NN	«»	Range	ⁱN_at	ⁱN_res	Surface Å²	×	Range	Symmetry op-n	Sym.ID	ⁱN_at	ⁱN_res	Surface Å²	interface area, Å²	ΔⁱG kcal/mol	ΔⁱG P-value	N_HB	N_SB	N_DS	CSS
`1`		A	`60`	`18`	`9586`	`x`	A	x-1/2,-y+1/2,-z	`4_455`	`56`	`13`	`9586`	`538.4`	`-0.3`	`0.691`	`7`	`4`	`0`	`0.000`
`2`		A	`59`	`18`	`9586`	`x`	A	-x,y-1/2,-z-1/2	`3_544`	`56`	`12`	`9586`	`453.4`	`-4.1`	`0.259`	`5`	`2`	`0`	`0.000`
`3`		[43H]A:301	`23`	`1`	`503`	`f`	A	x,y,z	`1_555`	`41`	`15`	`9586`	`246.0`	`-4.8`	`0.158`	`5`	`0`	`0`	`0.050`
`4`		[MES]A:304	`10`	`1`	`351`	`◊`	A	-x,y-1/2,-z-1/2	`3_544`	`20`	`8`	`9586`	`131.5`	`2.4`	`0.082`	`0`	`0`	`0`	`0.000`
`5`		[43H]A:301	`15`	`1`	`503`	`◊`	A	-x,y-1/2,-z-1/2	`3_544`	`17`	`8`	`9586`	`100.1`	`-0.6`	`0.426`	`0`	`0`	`0`	`0.000`
`6`		[MES]A:304	`7`	`1`	`351`	`f`	[43H]A:301	x,y,z	`1_555`	`8`	`1`	`503`	`68.4`	`1.6`	`0.081`	`0`	`0`	`0`	`0.000`
`7`		[MES]A:304	`5`	`1`	`351`	`f`	A	x,y,z	`1_555`	`12`	`4`	`9586`	`48.3`	`1.8`	`0.227`	`0`	`0`	`0`	`0.000`
`8`		[MG]A:302	`1`	`1`	`98`	`f`	A	x,y,z	`1_555`	`10`	`7`	`9586`	`36.9`	`-6.6`	`0.000`	`0`	`0`	`0`	`0.047`
`9`		[MG]A:302	`1`	`1`	`98`	`f`	[43H]A:301	x,y,z	`1_555`	`4`	`1`	`503`	`29.0`	`-3.8`	`0.000`	`0`	`0`	`0`	`0.027`
`10`		A	`1`	`1`	`9586`	`x`	A	x-1,y,z	`1_455`	`2`	`1`	`9586`	`18.5`	`0.1`	`0.480`	`0`	`0`	`0`	`0.000`

PDBe PISA v1.52 [20/10/2014]

Protein Data Bank
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Bringing Structure to Biology

PDBePISA

Protein Data Bank in Europe

Bringing Structure to Biology

PDBePISA

Protein Data Bank
in Europe