Document 11185384

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³h›µhB: P0(*).H).XP0(5+N25%E5)Ÿ0/1dg)2(*5+L·e"$54N(`f7SO2E W &)(L)-€•&)(5&)+,4 ¼ ³
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³h›µhñ³ ˆV/1)+J5+J´0EB2N(4TZ&@5N4Y—>(&)3tn(w]/K&)+RP0(*dgOB&fý$'&@+Ja
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B+{&)+CB4 W &)(*L‹/1„g(&)L) hfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h ¼ ¾
³h›µh©µ Q‡[2N`[email protected]/1)+.F(&@5+'&@E[—HE5`_B5EBBj6e(7SEBB%E5paT7SO‹”15+5+L
)+S"$(*L/1NZw,&)5E¡/1„g(&)L)]hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#hþ:„?=
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µh©³hò= P0(*%[(*524-).X"$(LR7{E5N2EB24 W !'&@‹!dt¦”1(&)8“-2NL+B+ hþ:9µ,=
µh©³hñ³ /1ONZw,Z&)BEl"$24*5L+ W „tK&)(*Œ~i€kaZ:#P0(@9&@4M€•&)(5&)+,4 hMhfh#hfh#h#hþ:9µ·
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½h©³hñ³ X_%EB(B+L3¿$%BR&)Eœ”15+5+Le­\B+5N24mB+{PX&)(&)`(%'&)N h#h#hþ:dA ¼
½h©³h©µ W !(2Œ/1+,(*E‹P¡5+,4R5+ƒ!;7SO2Ek~kE5%v"$(35+S¿$%5&)E
”n5+B+Le­\5+`BN24 hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#hþ:„¾)·
½h©³hò½ /1E5EBED&)(K7SO2EB4‹/K&@+Sij+.F)(ó!f/n6OwJ5+#"$45L)+SP0(*N244h#h#hþ: ¼ ?
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ø}ä™Øeï$΄ÚqÍdä™Î^Ï>×0ÏÓFØJ̈́ӝ
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"$%[++J•”n5+B+Lk®!5E5178&)B+,Z&)B+5+L‹”15+5+L‹&@X!-/1E5E(Ta
.‘&@N2 h#h#hfhMh#hfh#hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h ==)½
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B+{Y% W (&@†3NZwJ5+L{hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h =)³)?
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·hñ½ %%E5232+,&)(*6{/1)%Z&@5+'&@El7S`!O4 h#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h [email protected]µ,=
·h©· %%E5232+,&)(*6C“-24*EB4vh#hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h [email protected]µ³
·h©·hB: ˆ–¯+ab“-5L)5C”1B+5+LR7{EH7S(MˆkN2N2(&@2EB6{P0(*2BN4-!f%'~
“&)+L)-¿‹g2(Q®!5NZ!e0%[“v~kB42::2µM/1+,(*524Q\%'~-aj"$2%2++,
”n5+B+L hfhMh#hfh#hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h [email protected]µ³
·h©·hò= “-24*524m¿‹!2( W !'&)+0%,“::9µ]&^m#:M78&963ˆ‹EB4 /1)+J(B
e%'~-aj"$2%2++,$”1B+B+L hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h [email protected]µ·
·h©·hñ³ W ! W 6O(*4B+7S&)+,ƒ0+2(*L54x®‚2(¶€Y2(T6î+4gvì!
JZ&)(T5+L3/1+G'L(&@5+C).¡!#"$45L)+ hfh#hfh#h#hfh#hMhfh#hfh#h#h [email protected]µ¾
ù sÝÍdÓFÏÌ¡ÝÜ{ÞØOß9ÓFà̘Ï>é¢ø#ç}Ï Û–Ñl̈́Ý'ÌÍï$΄ÚqÍdä™Î^Ï>×0ÏÓFØJ̈́ӝ
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Ahñ= S7 !O4vh#hfh#h#hfhMh#hfh#hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h =)·)?
Ahñ=hB: /1)%Z&@5+'&@El7S`!O4ÿh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h =)·)?
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Ah©³ “4E4fhfh#hfh#h#hfhMh#hfh#hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h =)·)·
Ah©³hB: /1)%Z&@5+'&@EqP0(5N`5)+4 hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h =)·)·
Ah©³hò= X_%2(B+,Z&)El“-24*EB4sh#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h =A^µ
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ˆ}hñ=hñ= ˆÀP0(*E5eab%2N2G'N#±\(&)%!Cij+,(%(*&@[email protected]"\Y hMhfh#hfh#h#h = ¼ ³
ˆ}h©³ ij%E5232+,&@B+úhfhMh#hfh#hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h = ¼ ³
ˆ}h›µ X_%2(*532+,Z&@El“4E4Shfh#hfh#h#hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h = ¼ µ
ˆ}hñ½»/1+NE54*5+4-&@+8—'(\®‚(w hfh#hfh#hMhfh#h#hfh#hfh#h#hfh#hMhfh#hfh#h#h = ¼ ·
í ÞØJÙX̡ӝ̙à ÷}Йè™"
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frequency in sampled human proteins
0.4
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0
−0.8
−0.6
−0.4 −0.2
0
0.2
0.4
partial atomic charge (e)
0.6
−0.4
−0.2
0
0.2
0.4
partial atom charge (e)
0.6
−20
0
20
40
overall monopole (e)
60
surface frequency in sampled human proteins
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0.4
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0
−0.8
−0.6
frequency in sampled human protein chains
tÏ{#
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0.15
0.1
0.05
0
−80
−60
−40
80
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electrostatic binding free energy (kcal/mol)
electrostatic binding free energy, kcal/mol
4
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3
-4
∆G0bind,elec
∆G0bind,elec 2
(kcal/mol) - 5
(kcal/mol)
1
-6
0
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- 0.5
0
0.5
receptorcharge
charge
value
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value
(e)
1
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receptor
chargevalue
value
receptor charge
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1
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2
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5
2.05
Π3
Promiscuity (3)
Promiscuity (3)
2
1.95
1.5
Π3
1.9
1.85
1
1.8
1.75
1.7
0
2
4
6
8
10
12
ligand
desolvation
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150
200
liganddesolvation
desolvation
penalty
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Promiscuity (3)
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100
150
200
250
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2000
1800
1600
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100
150
200
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