1
H
T
F
|
|
|
|
Z-Score 34.9
RMSD 0.4A (CACB)
Ligand G26(GR126045)
Muta
S
DifL
+ +
DifR
+
+
+
++ +
Ch
L
--001R00R000000RRG0000030QBGRG00000000000000000000R000000000R00000RRG000000000R0R00000QAAAAABR000--
Ch R
--001RG0R000000RRG0000030QBGR000000000000000000000B000000000R00000RRG000000000R0R00000QB1AAAB3000--
|
1
H
V
H
|
|
|
|
Z-Score 34.0
RMSD 0.6A (CBCA)
Ligand Q82(cyclic cyanoguanidine)
Muta
V
S
A
DifL
+
+
DifR
+
+
++
+
Ch
L
--001R00R000000RRG0000030QBGR000000000000000000000R000000000R00000RRG00000000000R00000QAAAAABR000--
Ch R
--001R00O000000RRG0000030QBGR0000000000000000000030000000000R00000RR0000000000R0R00000QAAAAABR000--
|
1
B
V
7
|
|
|
|
Z-Score 34.8
RMSD 0.4A (CACB)
Ligand XV6(XV638) Ki=8-fold
against the wild type
Muta
V
S
F
DifL
+
+
+
+
+
DifR
+
+
+
Ch
L
--00PR000000000RRG0000000QBGR000000000000000000000R000000000O00000RRG00000000030R00000QAAAAABR000--
Ch R
--001R00R000000RRG00000R0QBGRG0000000000000000000QB000000000R000000RG00000000000R00000QAAAAABR000--
|
1
B
V
9
|
|
|
|
Z-Score 35.1
RMSD 0.4A (CBCA)
Ligand XV6(XV638) Ki=8-fold
against the wild type
Muta
V
S
V
DifL
+
+
DifR
+
+
+
Ch
L
--001R00R000000RRG0000030QBGR000000000000000000000R000000000R00000RRG00000000030R00000QAAAAABR000--
Ch R
--00RR00R000000RRG00000R0QBGR000000000000000000000B000000000R00000RRG00000000000R00000QAAAAABR000--
|
1
B
W
A
|
|
|
|
Z-Score 35.1
RMSD 0.4A (CBCA)
Ligand XV6(XV638) Ki=8-fold
against the wild type
Muta
V
S
F
DifL
+
+
+
+
+
DifR
+
+
Ch
L
--00RR000000000RRG0000000QBGR000000000000000000000R000000000R00000ORG00000000000R00000QAAAAABR000--
Ch R
--001R00R000000RRG00000R0QBGR000000000000000000000B000000000R00000RR0000000000R0R00000QAAAAABR000--
|
1
Q
B
R
|
|
|
|
Z-Score 34.8
RMSD 0.5A (CACB)
Ligand XV6(XV638) Ki=0.03nM
Muta
V
S
A
DifL
+
+
+
DifR
+
+
++
+
+
++ +
Ch
L
--00RR00R000000RRG0000000QBGR000000000000000000000R000000000R00000R0G000000000R0R00000QAAAAABR000--
Ch R
--00RR00R000000RRG0000030QBGR000000000000000000001R000000001R00000RRG00000000000R00000QB1AAAB0000--
|
1
B
W
B
|
|
|
|
Z-Score 35.0
RMSD 0.5A (CBCA)
Ligand 146(SD146) Ki=8-fold
against the wild type
Muta
V
S
F
DifL
+
DifR
++
+
+
Ch
L
--00RR00R000000RRG00000R0QBGR000000000000000000000R000000000R00000RRG000000000R0R00000QAAAAABR000--
Ch R
--001R00R000000RRG00000R0QBGR0000000000000000000020000000000R00000ORG00000000000R00000QAAAAABR000--
|
1
Q
B
T
|
|
|
|
Z-Score 34.9
RMSD 0.5A (CACB)
Ligand 146(SD146) Ki=0.02nM
Muta
V
S
A
DifL
+ +
DifR
+
++
+
Ch
L
--00QR000000000RRG00000R0QBGR000000000000000000000R000000000R00000RRG000000000R0R00000QAAAAABR000--
Ch R
--001R00R000000RRG0000000QBGR000000000000000000000R000000000R00000ORG000000000R0R00000QAAAAABR000--
|
1
Q
B
U
|
|
|
|
Z-Score 34.6
RMSD 0.5A (CACB)
Ligand 846
Muta
V
S
A
DifL
+
+
+
+
DifR
+
+
+
+
Ch
L
--00RR00R000000RRG0000030QBGR000000000000000000000R000000000R00000RRG00000000000R00000QBAAAABR000--
Ch R
--00RR0OR000000RRG0000030QBGR000000000000000000000B000000000R00000RRG000000000R0R00000QAAAAABR000--
|
1
H
W
R
|
|
|
|
Z-Score 34.7
RMSD 0.5A (CACB)
Ligand 216(XK216) Ki=4.70nM
Muta
V
S
A
DifL
+
+
++
+
DifR
+
+
+
+
+
+
Ch
L
--001R00R000000RRG00000R0QBGR000000000R0R000000000R000000000R000030RG00000000000R00000QAAAAABR000--
Ch R
--001RG0O000000RRG0000000QBGR000000000000000000000B000000000R00000RRO00000000000R00000QAAAAABR000--
|
1
H
V
R
|
|
|
|
Z-Score 35.1
RMSD 0.4A (CBCA)
Ligand XK2(XK263) Ki=0.31nM
Muta
V
S
A
DifL
+
+
DifR
+
+
++
+
Ch
L
--001R00R000000RRG0000030QBGR000000000000000000000R000000000R00000RRG00000000000R00000QAAAAABR000--
Ch R
--001RG0R000000RRG00000O0QBGR00000000000000000000R0000000000R000000RG000000000R0R00000QAAAAABR000--
|
1
D
M
P
|
|
|
|
Z-Score 34.0
RMSD 0.5A (CBCA)
Ligand DMQ(DMP450) Ki=0.34nM
Muta
V
S
X
A
DifL
+
+
+ +
DifR
+
+
++
+
+
Ch
L
--001R00R000000RRG0000000QBGR000000000000000000000R000000000R000000RG00000000000RG0000QAAAAAB0000--
Ch R
--001R000000000RRG00000R0QBGRG000000000000000000000000000000R000000RG000000000R0R000001AAAAABR000--
|
1
M
E
R
|
|
|
|
Z-Score 35.0
RMSD 0.4A (CBCA)
Ligand DMQ(DMP450)
Ki=25-fold against the wild-type
Muta
V
S
V
DifL
+
+
+
DifR
+
+
Ch
L
--001R003000000RRG0000030QBGR000000000000000000000R000000000R00000RRG00000000030R00000QAAAAABR000--
Ch R
--001R00R000000RRG0000000QBGR00000000000000000000OB000000000R00000RRG000000000R0R00000QAAAAABR000--
|
1
Q
B
S
|
|
|
|
Z-Score 34.0
RMSD 0.5A (CACB)
Ligand DMP(DMP323) Ki=0.33nM
Muta
V
S
X
A
DifL
+
+
+
DifR
+
++
+
Ch
L
--001R000000000RRG0000030QBGR000000000000000000000R000000000R00000ORG000000000R0R00000QAAAAABR000--
Ch R
--001R00R000000RRG0000000QBGR000000000000000000000R000000000R00000ORG000000000R0R00000QAAAAABR000--
|
1
M
E
S
|
|
|
|
Z-Score 34.7
RMSD 0.5A (CBCA)
Ligand DMP(DMP323)
Ki=25-fold against the wild-type
Muta
V
S
V
DifL
+
+
+
DifR
+
Ch
L
--001R00R000000RRG0000000QBGR000000000000000000000B000000000R00000RRG000000000R0R00000QBAAAABR000--
Ch R
--001R00R000000RRG00000R0QBGR000000000000000000002B000000000R00000RRG000000000R0R00000QAAAAABR000--
|
1
M
E
T
|
|
|
|
Z-Score 34.7
RMSD 0.5A (CBCA)
Ligand DMP(DMP323)
Ki=0.5-fold against the wild-type
Muta
V
S
F
DifL
+
+
+
DifR
+
+
+
++
+
Ch
L
--001R000000000RRG0000000QBGR000000000000000000000R000000000R00000ORG000000000R0R00000QAAAAABR000--
Ch R
--001RG00000000RRG0000000QBGR0000000000000000000030000000000R00000RRG00000000000R00000QAAAAABR000--
|
1
M
E
U
|
|
|
|
Z-Score 34.8
RMSD 0.5A (CBCA)
Ligand Ki=1000-fold against the
wild-type
Muta
V
S
F
DifL
+
DifR
+
+
++
+
Ch
L
--001R00R000000RRG00000R0QBGR000000000000000000000R000000000R00000RRG00000000000R00000QAAAAABR000--
Ch R
--00RR00R000000RRG0000000QBGR00000000000000000000R0000000000R00000R0G000000000R0R00000QAAAAABR000--
|
1
P
R
O
|
|
|
|
Z-Score 35.3
RMSD 0.4A (CBCA)
Ligand A88(A-98881) Ki=5pM
Muta
DifL
+
DifR
Ch
L
--001R00R000000RRG00000R0QBGRG00000000000000000000R000000000R00000RRG000000000R0R00000QAAAAABR000--
Ch R
--001R00R000000RRG00000R0QBGR00000000000000000000QB000000000R00000RRG000000000R0R00000QAAAAABR000--
|