PDBe < PISA < EMBL-EBI

PISA Interface List.

Session Map (id=455-HM-H5D)

Interfaces in PDB 6rsb crystal.
Space symmetry group: P 21 21 21. Resolution: 1.80 Å

STRUCTURE BASED OPTIMIZATION OF JAK1-ATP BINDING POCKET INHIBITORS IN THE AMINOPYRAZOLE CLASS

Interfaces

##			Structure 1				×	Structure 2						interface area, Å²	ΔⁱG kcal/mol	ΔⁱG P-value	N_HB	N_SB	N_DS	CSS
Id	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	`1`		B	`98`	`25`	`14381`	`◊`	A	x,y,z	`1_555`	`97`	`28`	`14537`	`903.4`	`-4.3`	`0.424`	`11`	`5`	`0`	`0.000`
2	`2`		[KGZ]A:1201	`35`	`1`	`774`	`f`	A	x,y,z	`1_555`	`83`	`32`	`14537`	`554.2`	`3.7`	`0.416`	`3`	`0`	`0`	`0.000`
	`3`		[KGZ]B:1201	`35`	`1`	`778`	`f`	B	x,y,z	`1_555`	`83`	`31`	`14381`	`545.9`	`3.6`	`0.410`	`4`	`0`	`0`	`0.000`
	*Average:*													`550.1`	`3.6`	`0.413`	`4`	`0`	`0`	`0.000`
3	`4`		A	`52`	`18`	`14537`	`x`	A	x-1,y,z	`1_455`	`50`	`14`	`14537`	`472.0`	`0.3`	`0.656`	`5`	`3`	`0`	`0.000`
	`5`		B	`50`	`18`	`14381`	`x`	B	x-1,y,z	`1_455`	`51`	`18`	`14381`	`426.7`	`0.8`	`0.695`	`5`	`3`	`0`	`0.000`
	*Average:*													`449.3`	`0.6`	`0.676`	`5`	`3`	`0`	`0.000`
4	`6`		B	`35`	`12`	`14381`	`◊`	A	-x+2,y-1/2,-z+5/2	`3_747`	`35`	`14`	`14537`	`362.0`	`3.3`	`0.851`	`4`	`1`	`0`	`0.000`
5	`7`		B	`18`	`6`	`14381`	`x`	B	x-1/2,-y+1/2,-z+2	`4_457`	`15`	`5`	`14381`	`148.1`	`0.5`	`0.673`	`3`	`4`	`0`	`0.000`
	`8`		A	`15`	`5`	`14537`	`x`	A	x-1/2,-y+1/2,-z+3	`4_458`	`16`	`6`	`14537`	`142.5`	`0.8`	`0.716`	`4`	`5`	`0`	`0.000`
	*Average:*													`145.3`	`0.7`	`0.694`	`4`	`5`	`0`	`0.000`
6	`9`		A	`20`	`7`	`14537`	`◊`	B	-x+3,y-1/2,-z+5/2	`3_847`	`13`	`3`	`14381`	`142.0`	`1.4`	`0.759`	`1`	`0`	`0`	`0.000`
7	`10`		A	`12`	`6`	`14537`	`◊`	B	-x+2,y-1/2,-z+5/2	`3_747`	`9`	`5`	`14381`	`65.9`	`-0.2`	`0.560`	`0`	`0`	`0`	`0.000`

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

Protein Data Bank
in Europe