PDBe < PISA < EMBL-EBI

PISA Interface List.

Session Map (id=582-G5-99C)

Interfaces in PDB 4f08 crystal.
Space symmetry group: P 41. Resolution: 2.82 Å

DISCOVERY AND OPTIMIZATION OF C-2 METHYL IMIDAZO-PYRROLOPYRIDINES AS POTENT AND ORALLY BIOAVAILABLE JAK1 INHIBITORS WITH SELECTIVITY OVER JAK2

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`		A	`68`	`22`	`14417`	`◊`	B	x,y,z-1	`1_554`	`81`	`22`	`14191`	`670.5`	`5.0`	`0.866`	`9`	`0`	`0`	`0.000`
2	`2`		A	`68`	`18`	`14417`	`◊`	B	-y,x-1,z-3/4	`3_544`	`56`	`14`	`14191`	`511.9`	`2.4`	`0.682`	`6`	`5`	`0`	`0.000`
3	`3`		B	`60`	`19`	`14191`	`◊`	A	x,y,z	`1_555`	`39`	`13`	`14417`	`454.7`	`1.3`	`0.750`	`6`	`0`	`0`	`0.000`
4	`4`		A	`51`	`15`	`14417`	`x`	A	-x,-y-1,z-1/2	`2_544`	`47`	`14`	`14417`	`416.8`	`-3.1`	`0.313`	`3`	`2`	`0`	`0.000`
5	`5`		B	`45`	`17`	`14191`	`x`	B	-y,x-1,z+1/4	`3_545`	`45`	`14`	`14191`	`397.3`	`-5.4`	`0.154`	`0`	`0`	`0`	`0.000`
6	`6`		A	`35`	`14`	`14417`	`◊`	B	-x,-y-1,z-1/2	`2_544`	`38`	`13`	`14191`	`297.4`	`-0.7`	`0.488`	`1`	`0`	`0`	`0.000`
7	`7`		[1RS]A:1201	`17`	`1`	`401`	`f`	A	x,y,z	`1_555`	`39`	`17`	`14417`	`287.6`	`-0.4`	`0.380`	`1`	`0`	`0`	`0.100`
	`8`		[1RS]B:1201	`17`	`1`	`397`	`f`	B	x,y,z	`1_555`	`41`	`17`	`14191`	`285.5`	`-0.3`	`0.403`	`1`	`0`	`0`	`0.100`
	*Average:*													`286.5`	`-0.4`	`0.392`	`1`	`0`	`0`	`0.100`

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

Protein Data Bank
in Europe