PDBe < PISA < EMBL-EBI

PISA Interface List.

Session Map (id=117-FM-2A6)

Interfaces in PDB 6rse 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	`88`	`26`	`14419`	`◊`	A	x,y,z	`1_555`	`83`	`25`	`14326`	`833.6`	`-0.0`	`0.675`	`7`	`0`	`0`	`0.000`
2	`2`		[KHH]A:1201	`32`	`1`	`706`	`f`	A	x,y,z	`1_555`	`70`	`29`	`14326`	`482.4`	`3.0`	`0.392`	`7`	`0`	`0`	`0.100`
	`3`		[KHH]B:1201	`31`	`1`	`710`	`f`	B	x,y,z	`1_555`	`67`	`29`	`14419`	`482.0`	`3.0`	`0.374`	`7`	`0`	`0`	`0.100`
	*Average:*													`482.2`	`3.0`	`0.383`	`7`	`0`	`0`	`0.100`
3	`4`		B	`50`	`16`	`14419`	`x`	B	x-1,y,z	`1_455`	`60`	`21`	`14419`	`476.2`	`2.5`	`0.809`	`7`	`4`	`0`	`0.000`
	`5`		A	`46`	`19`	`14326`	`x`	A	x-1,y,z	`1_455`	`44`	`13`	`14326`	`445.0`	`0.9`	`0.711`	`6`	`4`	`0`	`0.000`
	*Average:*													`460.6`	`1.7`	`0.760`	`7`	`4`	`0`	`0.000`
4	`6`		B	`35`	`11`	`14419`	`◊`	A	-x+2,y-1/2,-z+5/2	`3_747`	`37`	`13`	`14326`	`350.5`	`2.9`	`0.844`	`6`	`2`	`0`	`0.000`
5	`7`		B	`20`	`7`	`14419`	`x`	B	x-1/2,-y+1/2,-z+2	`4_457`	`17`	`6`	`14419`	`155.5`	`0.5`	`0.671`	`4`	`5`	`0`	`0.000`
	`8`		A	`16`	`6`	`14326`	`x`	A	x-1/2,-y+1/2,-z+3	`4_458`	`19`	`6`	`14326`	`152.4`	`0.5`	`0.676`	`3`	`5`	`0`	`0.000`
	*Average:*													`153.9`	`0.5`	`0.673`	`4`	`5`	`0`	`0.000`
6	`9`		A	`19`	`6`	`14326`	`◊`	B	-x+3,y-1/2,-z+5/2	`3_847`	`13`	`3`	`14419`	`122.9`	`0.7`	`0.677`	`0`	`0`	`0`	`0.000`
7	`10`		A	`11`	`7`	`14326`	`◊`	B	-x+2,y-1/2,-z+5/2	`3_747`	`12`	`6`	`14419`	`87.1`	`1.1`	`0.759`	`1`	`0`	`0`	`0.000`

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

Protein Data Bank
in Europe