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PDBePISA

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PISA Interface List.

Session Map (id=465-8M-5G2)

Interfaces in PDB 6tpe crystal.
Space symmetry group: P 1 21 1. Resolution: 2.87 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	`101`	`27`	`14757`	`◊`	A	x,y,z	`1_555`	`99`	`26`	`14735`	`1003.5`	`-0.9`	`0.506`	`9`	`6`	`0`	`0.000`
2	`2`		B	`72`	`27`	`14757`	`x`	B	x-1,y,z	`1_455`	`65`	`22`	`14757`	`621.6`	`2.2`	`0.687`	`9`	`4`	`0`	`0.000`
	`3`		A	`62`	`22`	`14735`	`x`	A	x-1,y,z	`1_455`	`70`	`27`	`14735`	`611.6`	`2.1`	`0.678`	`10`	`4`	`0`	`0.000`
	*Average:*													`616.6`	`2.1`	`0.682`	`10`	`4`	`0`	`0.000`
3	`4`		A	`43`	`14`	`14735`	`x`	A	x,y,z-1	`1_554`	`46`	`16`	`14735`	`399.9`	`3.8`	`0.796`	`4`	`1`	`0`	`0.000`
	`5`		B	`36`	`14`	`14757`	`x`	B	x,y,z-1	`1_554`	`37`	`14`	`14757`	`326.6`	`3.0`	`0.754`	`5`	`2`	`0`	`0.000`
	*Average:*													`363.3`	`3.4`	`0.775`	`5`	`2`	`0`	`0.000`
4	`6`		[NTW]A:1201	`19`	`1`	`470`	`f`	A	x,y,z	`1_555`	`50`	`22`	`14735`	`341.8`	`4.6`	`0.354`	`0`	`0`	`0`	`0.000`
	`7`		[NTW]B:1201	`19`	`1`	`469`	`f`	B	x,y,z	`1_555`	`51`	`22`	`14757`	`341.7`	`3.8`	`0.284`	`0`	`0`	`0`	`0.000`
	*Average:*													`341.8`	`4.2`	`0.319`	`0`	`0`	`0`	`0.000`
5	`8`		A	`23`	`9`	`14735`	`◊`	B	-x,y-1/2,-z	`2_545`	`26`	`7`	`14757`	`199.7`	`1.7`	`0.690`	`3`	`3`	`0`	`0.000`
	`9`		A	`22`	`6`	`14735`	`◊`	B	-x+1,y-1/2,-z	`2_645`	`23`	`9`	`14757`	`186.3`	`1.6`	`0.694`	`3`	`3`	`0`	`0.000`
	*Average:*													`193.0`	`1.6`	`0.692`	`3`	`3`	`0`	`0.000`
6	`10`		B	`9`	`3`	`14757`	`x`	B	x-1,y,z-1	`1_454`	`12`	`6`	`14757`	`82.8`	`-0.6`	`0.431`	`0`	`0`	`0`	`0.000`
	`11`		A	`13`	`6`	`14735`	`x`	A	x-1,y,z+1	`1_456`	`8`	`2`	`14735`	`69.2`	`0.5`	`0.636`	`1`	`3`	`0`	`0.000`
	*Average:*													`76.0`	`-0.1`	`0.534`	`1`	`2`	`0`	`0.000`
7	`12`		A	`4`	`2`	`14735`	`◊`	B	-x+1,y-1/2,-z+1	`2_646`	`4`	`1`	`14757`	`35.7`	`0.2`	`0.623`	`0`	`2`	`0`	`0.000`

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