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Navigate through KLIFS
Kinase classification
Ligand
Similarity and (sub)structure
PhysChem properties
Kinase-ligand interactions
Targeted (sub)pockets
Structure
Properties
Conformation
Binding pocket sequence
Binding pocket waters
SEARCH
Kinase classification
Kinase (HGNC):
All
4921509C19Rik
AATK
ACVR1B
ACVR2A
ADCK1
ADCK5
AKT2
AKT3
ALK
ALPK2
ALPK3
AMHR2
ANTXR1
ATM
ATR
AURKA
AURKB
AURKC
Aak1
Abl1
Abl2
Acvr1
Acvr1c
Acvr2b
Acvrl1
Adck2
Adrbk1
Adrbk2
Akt1
Alpk1
Ankk1
Araf
Axl
BC021891
BC030499
BCR
BMX
BRD2
BRD4
BRDT
BRSK2
BUB1B
Bckdk
Blk
Bmp2k
Bmpr1a
Bmpr1b
Bmpr2
Braf
Brd3
Brsk1
Btk
Bub1
CAMK1G
CAMK2A
CAMK2B
CAMK2D
CAMK2G
CAMKK2
CAMKV
CDC7
CDC42BPA
CDC42BPB
CDK1
CDK2
CDK3
CDK5
CDK6
CDK8
CDK10
CDK11A
CDK11B
CDK12
CDK17
CDK19
CDK20
CDKL1
CDKL3
CDKL5
CHEK1
CHUK
CLK1
CLK3
COQ8A
CRK7
CSNK1A1L
CSNK1D
CSNK1G3
CSNK2A1
CSNK2A2
CSNK2A3
Camk1
Camk1d
Camk4
Camkk1
Cask
Cdc42bpg
Cdk4
Cdk7
Cdk9
Cdk13
Cdk14
Cdk15
Cdk16
Cdk18
Cdkl2
Cdkl4
Chek2
Cit
Clk2
Clk4
Coq8b
Csf1r
Csk
Csnk1a1
Csnk1e
Csnk1g1
Csnk1g2
D8Ertd82e
DAPK1
DDR2
DSTYK
DYRK1B
DYRK2
DYRK3
Dapk2
Dapk3
Dclk1
Dclk2
Dclk3
Ddr1
Dmpk
Dyrk1a
Dyrk4
EGFR
EIF2AK3
EIF2AK4
EPHA1
EPHA2
EPHA4
EPHA5
EPHB4
EPHB6
ERBB2
ERBB4
ERK5
ERN2
Eef2k
Efna2
Eif2ak1
Eif2ak2
Eif2ak4-b
Epha3
Epha6
Epha7
Epha8
Epha10
Ephb1
Ephb2
Ephb3
Erbb3
Erk2
Ern1
FASTK
FES
FLT4
FRK
FYN
Fer
Fgfr1
Fgfr2
Fgfr3
Fgfr4
Fgr
Flt1
Flt3
GCK
GRK2
GRK3
GRK6
GRK7
GSK3A
Gak
Gm4922
Gm7168
Grk1
Grk4
Grk5
Gsg2
Gsk3b
Gucy2c
Gucy2d
Gucy2e
Gucy2f
Gucy2g
HASPIN
HIPK1
HIPK3
HIPK4
Hck
Hipk2
Hspb8
Hunk
INSR
IRAK1
IRAK2
IRAK4
ITK
Ick
Igf1r
Ikbkb
Ikbke
Ilk
Insrr
Irak3
JAK1-b
JAK2-b
Jak1
Jak2
Jak3
Jak3-b
KALRN
KDR
KIT
KSR1
Ksr2
LKB1
LRRK1
LTK
Lats1
Lats2
Lck
Limk1
Limk2
Lmtk2
Lmtk3
Lrrk2
Lyn
MAK
MAP2K1
MAP3K1
MAP3K2
MAP3K3
MAP3K5
MAP3K10
MAP3K13
MAP3K15
MAP3K20
MAP3K21
MAP4K1
MAPK1
MAPK3
MAPK7
MAPK12
MAPK13
MAPK14
MAPKAPK3
MAPKAPK5
MARK1
MARK2
MARK3
MAST1
MAST2
MAST3
MASTL
MELK
MERTK
MKNK1
MLKL
MOK
MTOR
MUSK
MYLK3
MYLK4
MYO3A
MYO3B
Map2k2
Map2k3
Map2k4
Map2k5
Map2k6
Map2k7
Map3k4
Map3k6
Map3k7
Map3k8
Map3k9
Map3k11
Map3k12
Map3k14
Map3k19
Map4k2
Map4k3
Map4k4
Map4k5
Mapk4
Mapk6
Mapk8
Mapk9
Mapk10
Mapk11
Mapk15
Mapkapk2
Mark4
MarkmA2
MarkmB2
MarkmB3
MarkmC1
MarkmC2
MarkmD1
MarkmD2
MarkmD3
MarkmD4
Mast4
Matk
Met
Mink1
Mknk2
Mos
Mst1r
Mylk
Mylk2
NEK5
NEK8
NEK9
NEK10
NEK11
NIM1K
NLK
NPR1
NRBP2
NTRK3
Nek1
Nek2
Nek3
Nek4
Nek6
Nek7
Npr2
Nrbp1
Nrk
Ntrk1
Ntrk2
Nuak1
Nuak2
OBSCN-b
Obscn
Oxsr1
PAK1
PAK5
PDGFRB
PDK3
PDK4
PDPK1
PDPK2P
PI4KAP1
PI4KAP2
PI4KB
PIK3C2A
PIK3C2B
PIK3C2G
PIK3C3
PIK3CA
PIK3CB
PIK3CD
PIK3CG
PIM1
PIM2
PIM3
PIP4K2B
PKDCC
PKN2
PLK1
PLK2
PRAG1
PRKACB
PRKACG
PRKCB
PRKCE
PRKCG
PRKCI
PRKD3
PRKG2
PRKY
PRPF4B
PRPK
PSKH2
PTK2
PTK2B
PXK
Pak2
Pak3
Pak4
Pak6
Pak7
Pan3
Pask
Pbk
Pdgfra
Pdik1l
Pdk1
Pdk2
Peak1
Phkg1
Phkg2
Pi4k2a
Pi4k2b
Pi4ka
Pik3r4
Pink1
Pip4k2a
Pip4k2c
Pip5k1a
Pip5k1b
Pip5k1c
Pkmyt1
Pkn1
Pkn3
Plk3
Plk4
Plk5
Pnck
Pomk
Prkaa1
Prkaa2
Prkaca
Prkca
Prkcd
Prkch
Prkcq
Prkcz
Prkd1
Prkd2
Prkdc
Prkg1
Prkx
Pskh1
Ptk6
Ptk7
RAF1
RIOK1
RIPK1
RIPK2
RIPK4
ROCK1
ROR1
ROS1
RPS6KA2
RPS6KA2-b
RPS6KA3
RPS6KA3-b
RPS6KA5
RPS6KA5-b
RPS6KB1
RPS6KB2
RPS6KC1
Ret
Riok2
Riok3
Ripk3
Rnasel
Rock2
Ror2
Rps6ka1
Rps6ka1-b
Rps6ka4
Rps6ka4-b
Rps6ka6
Rps6ka6-b
Rps6kl1
Ryk
SBK1
SBK3
SCYL2
SGK2
SGK494
SIK1
SIK2
SLK
SPEG-b
SRC
SRPK2
SRPK3
STK3
STK4
STK10
STK11
STK16
STK17A
STK17B
STK24
STK31
STK32A
STK32B
STK33
STK35
STK38L
STK39
STK40
STKLD1
STRADA
STYK1
SYK
Sbk2
Scyl1
Scyl3
SgK424
Sgk1
Sgk3
Sik3
Smg1
Smok1
Smok2a
Smok2b
Smok3a
Smok3c
Smok4a
Snrk
Speg
Srms
Srpk1
Stk-ps2
Stk19
Stk25
Stk26
Stk32c
Stk36
Stk38
Stradb
TAF1
TAF1L
TEC
TESK1
TESK2
TEX14
TGFBR1
TNK2
TP53RK
TRIM28
TRIO
TRPM7
TSSK1B
TSSK4
TSSK6
TTBK1
TTBK2
TTK
TXK
Taok1
Taok2
Taok3
Tbck
Tbk1
Tek
Tgfbr2
Tie1
Tlk1
Tlk2
Tnik
Tnk1
Tnni3k
Trib1
Trib2
Trib3
Trim24
Trim33
Trpm6
Trrap
Tssk1
Tssk2
Tssk3
Tssk5
Ttn
Tyk2
Tyk2-b
Tyro3
UHMK1
ULK1
ULK2
Ulk3
Ulk4
VRK2
VRK3
Vrk1
WEE2
WNK1
WNK3
Wee1
Wnk2
Wnk4
Yes1
ZAP70
Zak
Family:
All
A6
ABC1
AKT
ALK
AUR
Abl
Ack
Akt
Alk
Alpha
Aur
Axl
BCR
BRD
BUB
Bud32
CAMK-Unique
CAMK1
CAMK2
CAMKK
CAMKL
CASK
CCK4
CDC7
CDK
CDKL
CK1
CK2
CLK
Csk
DAPK
DCAMKL
DDR
DMPK
DYRK
EGFR
Eph
FAK
FAST
FGFR
Fer
G11
GRK
GSK
H11
Haspin
IKK
IRAK
IRE
InsR
JakA
JakB
KIS
LISK
LRRK
Lmr
MAPK
MAPKAPK
MAST
MLCK
MLK
MOS
Met
Musk
NAK
NDR
NEK
NKF1
NKF2
NKF3
NKF4
NKF5
NRBP
Other-Unique
PAN3
PDGFR
PDHK
PDK1
PEK
PHK
PIK
PIKK
PIM
PIP
PIPK
PKA
PKC
PKD
PKG
PKN
PLK
PSK
RAD53
RAF
RCK
RGC
RIO
RIPK
RSK
RSKL
RSKR
RSKb
Ret
Ror
Ryk
SCY1
SGK
SRPK
STE-Unique
STE7
STE11
STE20
STKR
Sev
SgK071
SgK493
SgK495
SgK496
Slob
Src
Syk
TAF1
TBCK
TIF1
TK-Unique
TKL-Unique
TLK
TOPK
TSSK
TTBK
TTK
Tec
Tie
Trbl
Trio
Trk
ULK
VEGFR
VPS15
VRK
WEE
WNK
Wnk
YANK
Group:
All
AGC
Atypical
CAMK
CK1
CMGC
Other
RGC
STE
TK
TKL
Organism:
All
Human
Mouse
Similarity and (sub)structure
SMILES:
Type of search:
Exact structure
Presence of substructure
Absence of substructure
Morgan fingerprint (ECFP4-like) ≥0.75
Morgan fingerprint ≥0.5
Morgan fingerprint ≥0.25
MACCS fingerprint ≥0.8
MACCS fingerprint ≥0.7
MACCS fingerprint ≥0.6
Morgan fingerprint ≤0.75
Morgan fingerprint ≤0.5
Morgan fingerprint ≤0.25
MACCS fingerprint ≤0.8
MACCS fingerprint ≤0.7
MACCS fingerprint ≤0.6
Include tautomers
Only search macrocycles
PhysChem properties
Lipinski rule of 5
Fragment-like
Rule of three
Lead-like
Reset
Min:
Max:
Molecular Weight
LogP
Hydrogen Donors
Hydrogen Acceptors
Heavy Atoms
Rotatable Bonds
Rings
Kinase-ligand interactions
(* = Any interaction, H = H-bond, A = Aromatic, I = Ionic, X = No interaction)
I
g.l
II
III
αC
1
⥥
*
H
A
I
X
2
⥥
*
H
A
I
X
3
⥥
*
H
A
I
X
4
⥥
*
H
A
I
X
5
⥥
*
H
A
I
X
6
⥥
*
H
A
I
X
7
⥥
*
H
A
I
X
8
⥥
*
H
A
I
X
9
⥥
*
H
A
I
X
10
⥥
*
H
A
I
X
11
⥥
*
H
A
I
X
12
⥥
*
H
A
I
X
13
⥥
*
H
A
I
X
14
⥥
*
H
A
I
X
15
⥥
*
H
A
I
X
16
⥥
*
H
A
I
X
17
⥥
*
H
A
I
X
18
⥥
*
H
A
I
X
19
⥥
*
H
A
I
X
20
⥥
*
H
A
I
X
αC
b.l
IV
21
⥥
*
H
A
I
X
22
⥥
*
H
A
I
X
23
⥥
*
H
A
I
X
24
⥥
*
H
A
I
X
25
⥥
*
H
A
I
X
26
⥥
*
H
A
I
X
27
⥥
*
H
A
I
X
28
⥥
*
H
A
I
X
29
⥥
*
H
A
I
X
30
⥥
*
H
A
I
X
31
⥥
*
H
A
I
X
32
⥥
*
H
A
I
X
33
⥥
*
H
A
I
X
34
⥥
*
H
A
I
X
35
⥥
*
H
A
I
X
36
⥥
*
H
A
I
X
37
⥥
*
H
A
I
X
38
⥥
*
H
A
I
X
39
⥥
*
H
A
I
X
40
⥥
*
H
A
I
X
IV
V
GK
hinge
linker
αD
αE
41
⥥
*
H
A
I
X
42
⥥
*
H
A
I
X
43
⥥
*
H
A
I
X
44
⥥
*
H
A
I
X
45
⥥
*
H
A
I
X
46
⥥
*
H
A
I
X
47
⥥
*
H
A
I
X
48
⥥
*
H
A
I
X
49
⥥
*
H
A
I
X
50
⥥
*
H
A
I
X
51
⥥
*
H
A
I
X
52
⥥
*
H
A
I
X
53
⥥
*
H
A
I
X
54
⥥
*
H
A
I
X
55
⥥
*
H
A
I
X
56
⥥
*
H
A
I
X
57
⥥
*
H
A
I
X
58
⥥
*
H
A
I
X
59
⥥
*
H
A
I
X
60
⥥
*
H
A
I
X
αE
VI
c.l
VII
VIII
x
61
⥥
*
H
A
I
X
62
⥥
*
H
A
I
X
63
⥥
*
H
A
I
X
64
⥥
*
H
A
I
X
65
⥥
*
H
A
I
X
66
⥥
*
H
A
I
X
67
⥥
*
H
A
I
X
68
⥥
*
H
A
I
X
69
⥥
*
H
A
I
X
70
⥥
*
H
A
I
X
71
⥥
*
H
A
I
X
72
⥥
*
H
A
I
X
73
⥥
*
H
A
I
X
74
⥥
*
H
A
I
X
75
⥥
*
H
A
I
X
76
⥥
*
H
A
I
X
77
⥥
*
H
A
I
X
78
⥥
*
H
A
I
X
79
⥥
*
H
A
I
X
80
⥥
*
H
A
I
X
DFG
a.l
81
⥥
*
H
A
I
X
82
⥥
*
H
A
I
X
83
⥥
*
H
A
I
X
84
⥥
*
H
A
I
X
85
⥥
*
H
A
I
X
Targeted (sub)pockets
Main pocket:
Front cleft
Yes
No
Gate area
Yes
No
Back cleft
Yes
No
Subpockets:
Front pocket I
Yes
No
Front pocket II
Yes
No
Back pocket I A
Yes
No
Back pocket I B
Yes
No
Back pocket II-in
Yes
No
Back pocket IIA-in
Yes
No
Back pocket IIB-in
Yes
No
Back pocket II-out
Yes
No
Back pocket IIB
Yes
No
Back pocket III
Yes
No
Back pocket IV
Yes
No
Back pocket V
Yes
No
Properties
Min:
Max:
KLIFS quality score
Release date:
Resolution
Include deprecated structures
Ligand-bound:
-
No
Yes
Within main pocket
Outside main pocket
Conformation
DFG
:
All
IN
OUT
OUT-like
αC-helix
:
All
IN
OUT
Salt bridge K
III.17
and E
αC.24
All
No
Yes
Min:
Max:
G-rich loop angle
:
G-rich loop rotation
:
G-rich loop distance
:
Activation loop position
Asp. (xDFG.81) rotation
Reset
Phe. (xDFG.82) rotation
Reset
αC-helix position
Binding pocket sequence
I
g.l
II
III
αC
1
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
2
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
3
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
4
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
5
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
6
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
7
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
8
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
9
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
10
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
11
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
12
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
13
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
14
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
15
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
16
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
17
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
18
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
19
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
20
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
αC
b.l
IV
21
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
22
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
23
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
24
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
25
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
26
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
27
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
28
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
29
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
30
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
31
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
32
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
33
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
34
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
35
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
36
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
37
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
38
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
39
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
40
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
IV
V
GK
hinge
linker
αD
αE
41
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
42
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
43
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
44
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
45
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
46
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
47
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
48
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
49
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
50
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
51
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
52
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
53
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
54
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
55
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
56
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
57
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
58
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
59
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
60
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
αE
VI
c.l
VII
VIII
x
61
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
62
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
63
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
64
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
65
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
66
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
67
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
68
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
69
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
70
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
71
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
72
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
73
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
74
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
75
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
76
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
77
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
78
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
79
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
80
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
DFG
a.l
81
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
82
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
83
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
84
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
85
⥥
A
C
D
E
F
G
H
I
K
L
M
N
P
Q
R
S
T
U
V
W
Y
Match wild-type sequence instead of structure sequence
Binding pocket waters
I1
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I2
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I3
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I4
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I5
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I6
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I7
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I8
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I9
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I10
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
I11
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
O1
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
O2
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
O3
-
Present
Absent
H-bond protein
H-bond ligand
H-bond both
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