PDBe < PISA < EMBL-EBI

PISA Interface List.

Session Map (id=252-73-21P)

Interfaces in PDB 6tpf crystal.
Space symmetry group: P 1 21 1. Resolution: 2.31 Å

FRAGMENT-BASED DISCOVERY OF PYRAZOLOPYRIDONES AS JAK1 INHIBITORS WITH EXCELLENT SUBTYPE SELECTIVITY

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	`92`	`26`	`14291`	`◊`	A	x,y,z	`1_555`	`102`	`26`	`15087`	`940.3`	`-0.4`	`0.591`	`12`	`7`	`0`	`0.000`
2	`2`		A	`52`	`17`	`15087`	`x`	A	x-1,y,z	`1_455`	`64`	`25`	`15087`	`549.5`	`2.6`	`0.757`	`5`	`3`	`0`	`0.000`
	`3`		B	`61`	`22`	`14291`	`x`	B	x-1,y,z	`1_455`	`52`	`19`	`14291`	`542.0`	`0.8`	`0.668`	`7`	`3`	`0`	`0.000`
	*Average:*													`545.7`	`1.7`	`0.712`	`6`	`3`	`0`	`0.000`
3	`4`		[NTQ]B:1201	`25`	`1`	`543`	`f`	B	x,y,z	`1_555`	`61`	`26`	`14291`	`398.5`	`4.2`	`0.337`	`6`	`0`	`0`	`0.000`
4	`5`		[NTQ]A:1201	`24`	`1`	`547`	`f`	A	x,y,z	`1_555`	`57`	`26`	`15087`	`388.9`	`4.6`	`0.342`	`7`	`0`	`0`	`0.000`
5	`6`		A	`38`	`13`	`15087`	`x`	A	x,y,z-1	`1_554`	`47`	`15`	`15087`	`371.7`	`3.7`	`0.774`	`6`	`0`	`0`	`0.000`
	`7`		B	`31`	`11`	`14291`	`x`	B	x,y,z-1	`1_554`	`26`	`11`	`14291`	`224.2`	`2.3`	`0.780`	`1`	`0`	`0`	`0.000`
	*Average:*													`297.9`	`3.0`	`0.777`	`4`	`0`	`0`	`0.000`
6	`8`		A	`22`	`6`	`15087`	`◊`	B	-x+1,y-1/2,-z	`2_645`	`24`	`10`	`14291`	`214.5`	`2.0`	`0.772`	`4`	`3`	`0`	`0.000`
	`9`		A	`17`	`6`	`15087`	`◊`	B	-x,y-1/2,-z	`2_545`	`19`	`5`	`14291`	`162.9`	`1.1`	`0.673`	`2`	`2`	`0`	`0.000`
	*Average:*													`188.7`	`1.6`	`0.722`	`3`	`3`	`0`	`0.000`
7	`10`		B	`11`	`2`	`14291`	`x`	B	x-1,y,z-1	`1_454`	`13`	`4`	`14291`	`107.2`	`0.6`	`0.638`	`1`	`2`	`0`	`0.000`
8	`11`		A	`8`	`3`	`15087`	`x`	A	x-1,y,z+1	`1_456`	`11`	`3`	`15087`	`67.1`	`0.8`	`0.724`	`1`	`1`	`0`	`0.000`

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

Protein Data Bank
in Europe