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Navigate through KLIFS
Kinase classification
Ligand
Similarity and (sub)structure
PhysChem properties
Kinaseligand interactions
Targeted (sub)pockets
Structure
Annotation and properties
Binding pocket sequence
Binding pocket waters
SEARCH
Kinase classification
Kinase (HGNC):
All
4921509C19Rik
AATK
ABL1
ABL2
ACVR1
ACVR1B
ACVR1C
ACVR2B
ACVRL1
ADCK1
ADCK2
ADCK5
AKT2
AKT3
ALK
ALPK1
ANKK1
ANTXR1
ARAF
ATM
ATR
AURKA
AXL
Aak1
Acvr2a
Adrbk1
Adrbk2
Akt1
Alpk2
Alpk3
Amhr2
Aurkb
Aurkc
BC021891
BC030499
BCR
BMPR1B
BMPR2
BRAF
BRD2
BRD3
BRDT
BRSK2
Bckdk
Blk
Bmp2k
Bmpr1a
Bmx
Brd4
Brsk1
Btk
Bub1
Bub1b
CAMK1
CAMK1D
CAMK1G
CAMK2A
CAMK2B
CAMK2G
CAMK4
CAMKV
CASK
CDC42BPB
CDK3
CDK4
CDK5
CDK11A
CDK11B
CDK12
CDK14
CDK15
CDK18
CDK20
CDKL2
CDKL3
CDKL4
CDKL5
CHEK1
CHEK2
CLK1
COQ8B
CRK7
CSF1R
CSK
CSNK1A1L
CSNK1G2
CSNK2A3
Camk2d
Camkk1
Camkk2
Cdc7
Cdc42bpa
Cdc42bpg
Cdk1
Cdk2
Cdk6
Cdk7
Cdk8
Cdk9
Cdk10
Cdk13
Cdk16
Cdk17
Cdk19
Cdkl1
Chuk
Cit
Clk2
Clk3
Clk4
Coq8a
Csnk1a1
Csnk1d
Csnk1e
Csnk1g1
Csnk1g3
Csnk2a1
Csnk2a2
D8Ertd82e
DCLK1
DDR2
DSTYK
DYRK1B
DYRK2
DYRK4
Dapk1
Dapk2
Dapk3
Dclk2
Dclk3
Ddr1
Dmpk
Dyrk1a
Dyrk3
EIF2AK2
EIF2AK4
EPHA3
EPHA5
EPHA7
EPHB4
ERBB3
ERK5
Eef2k
Efna2
Egfr
Eif2ak1
Eif2ak3
Eif2ak4b
Epha1
Epha2
Epha4
Epha6
Epha8
Epha10
Ephb1
Ephb2
Ephb3
Ephb6
Erbb2
Erbb4
Erk2
Ern1
Ern2
FER
FES
FGFR1
FGFR3
FGFR4
FLT3
FRK
FYN
Fastk
Fgfr2
Fgr
Flt1
Flt4
GAK
GCK
GRK2
GRK3
GRK4
GRK5
GRK6
GRK7
GSK3B
GUCY2F
Gm4922
Gm7168
Grk1
Gsg2
Gsk3a
Gucy2c
Gucy2d
Gucy2e
Gucy2g
HASPIN
HIPK1
HIPK2
HIPK4
HSPB8
Hck
Hipk3
Hunk
ICK
IKBKB
ILK
INSRR
IRAK2
IRAK3
Igf1r
Ikbke
Insr
Irak1
Irak4
Itk
Jak1
Jak1b
Jak2
Jak2b
Jak3
Jak3b
KALRN
KDR
KIT
KSR2
Ksr1
LATS2
LCK
LIMK1
LKB1
LMTK2
LMTK3
LRRK1
Lats1
Limk2
Lrrk2
Ltk
Lyn
MAK
MAP2K2
MAP2K4
MAP2K5
MAP2K7
MAP3K1
MAP3K4
MAP3K5
MAP3K8
MAP3K9
MAP3K10
MAP3K12
MAP3K14
MAP3K15
MAP3K19
MAP3K20
MAP3K21
MAP4K3
MAP4K4
MAPK1
MAPK3
MAPK4
MAPK6
MAPK7
MAPK9
MAPK12
MAPK14
MAPKAPK5
MARK3
MARK4
MAST2
MAST3
MELK
MERTK
MKNK2
MLKL
MOK
MOS
MST1R
MTOR
MUSK
MYLK2
MYLK4
MYO3A
MYO3B
Map2k1
Map2k3
Map2k6
Map3k2
Map3k3
Map3k6
Map3k7
Map3k11
Map3k13
Map4k1
Map4k2
Map4k5
Mapk8
Mapk10
Mapk11
Mapk13
Mapk15
Mapkapk2
Mapkapk3
Mark1
Mark2
MarkmA2
MarkmB2
MarkmB3
MarkmC1
MarkmC2
MarkmD1
MarkmD2
MarkmD3
MarkmD4
Mast1
Mast4
Mastl
Matk
Met
Mink1
Mknk1
Mylk
Mylk3
NEK1
NEK2
NEK7
NEK11
NPR1
NPR2
NRBP1
NRBP2
NRK
NUAK1
Nek3
Nek4
Nek5
Nek6
Nek8
Nek9
Nek10
Nim1k
Nlk
Ntrk1
Ntrk2
Ntrk3
Nuak2
OXSR1
Obscn
Obscnb
PAK2
PAK3
PAK4
PAK5
PASK
PBK
PDGFRB
PDIK1L
PDK1
PDK2
PDPK1
PDPK2P
PEAK1
PHKG1
PHKG2
PI4K2A
PI4KAP1
PI4KAP2
PI4KB
PIK3C2A
PIK3C2B
PIK3C2G
PIK3CB
PIK3CD
PIK3R4
PIM2
PINK1
PIP4K2C
PIP5K1B
PKDCC
PKMYT1
PLK1
PLK4
PRAG1
PRKAA1
PRKAA2
PRKACB
PRKACG
PRKCA
PRKCB
PRKCD
PRKCG
PRKCI
PRKCZ
PRKY
PRPF4B
PRPK
PSKH2
PTK2
PTK2B
PTK6
PTK7
PXK
Pak1
Pak6
Pak7
Pan3
Pdgfra
Pdk3
Pdk4
Pi4k2b
Pi4ka
Pik3c3
Pik3ca
Pik3cg
Pim1
Pim3
Pip4k2a
Pip4k2b
Pip5k1a
Pip5k1c
Pkn1
Pkn2
Pkn3
Plk2
Plk3
Plk5
Pnck
Pomk
Prkaca
Prkce
Prkch
Prkcq
Prkd1
Prkd2
Prkd3
Prkdc
Prkg1
Prkg2
Prkx
Pskh1
RAF1
RET
RIOK2
RIOK3
RIPK2
RNASEL
ROCK1
ROCK2
ROR1
RPS6KA2
RPS6KA3
RPS6KA4b
RPS6KA5b
RPS6KA6b
RPS6KB1
RPS6KB2
RPS6KC1
RPS6KL1
Riok1
Ripk1
Ripk3
Ripk4
Ror2
Ros1
Rps6ka1
Rps6ka1b
Rps6ka2b
Rps6ka3b
Rps6ka4
Rps6ka5
Rps6ka6
Ryk
SBK1
SBK2
SCYL1
SGK1
SGK3
SGK494
SIK1
SIK2
SLK
SPEG
SPEGb
SRC
STK4
STK10
STK11
STK16
STK17A
STK19
STK24
STK26
STK32B
STK35
STKLD1
STRADA
STRADB
STYK1
Sbk3
Scyl2
Scyl3
SgK424
Sgk2
Sik3
Smg1
Smok1
Smok2a
Smok2b
Smok3a
Smok3c
Smok4a
Snrk
Srms
Srpk1
Srpk2
Srpk3
Stkps2
Stk3
Stk17b
Stk25
Stk31
Stk32a
Stk32c
Stk33
Stk36
Stk38
Stk38l
Stk39
Stk40
Syk
TAF1
TAF1L
TAOK2
TAOK3
TBCK
TBK1
TEC
TEK
TESK1
TESK2
TIE1
TLK1
TNIK
TNK1
TNK2
TP53RK
TRIB1
TRIB2
TRIM24
TRIM28
TRPM6
TRPM7
TRRAP
TSSK1B
TTBK1
TTBK2
TTK
TTN
TYK2b
Taok1
Tex14
Tgfbr1
Tgfbr2
Tlk2
Tnni3k
Trib3
Trim33
Trio
Tssk1
Tssk2
Tssk3
Tssk4
Tssk5
Tssk6
Txk
Tyk2
Tyro3
UHMK1
ULK4
Ulk1
Ulk2
Ulk3
VRK1
Vrk2
Vrk3
WEE1
WNK1
WNK2
Wee2
Wnk3
Wnk4
YES1
Zak
Zap70
Family:
All
A6
ABC1
AKT
ALK
AUR
Abl
Ack
Akt
Alk
Alpha
Aur
Axl
BCR
BRD
BUB
Bud32
CAMKUnique
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
OtherUnique
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
STEUnique
STE7
STE11
STE20
STKR
Sev
SgK071
SgK493
SgK495
SgK496
Slob
Src
Syk
TAF1
TBCK
TIF1
TKUnique
TKLUnique
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 (ECFP4like) ≥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
PhysChem properties
Lipinski rule of 5
Fragmentlike
Rule of three
Leadlike
Reset
Min:
Max:
Molecular Weight
LogP
Hydrogen Donors
Hydrogen Acceptors
Heavy Atoms
Rotatable Bonds
Rings
Kinaseligand interactions
(* = Any interaction, H = Hbond, 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 IIin
Yes
No
Back pocket IIAin
Yes
No
Back pocket IIBin
Yes
No
Back pocket IIout
Yes
No
Back pocket IIB
Yes
No
Back pocket III
Yes
No
Back pocket IV
Yes
No
Back pocket V
Yes
No
Annotation and properties
DFG conformation:
All
IN
OUT
OUTlike
αChelix conformation:
All
IN
OUT
OUTlike
Ligandbound:

No
Yes
Within main pocket
Outside main pocket
Include deprecated structures
Min:
Max:
KLIFS quality score
Release date:
Resolution
Grich loop angle:
Grich loop rotation
Grich loop distance:
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 wildtype sequence instead of structure sequence
Binding pocket waters
I1

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I2

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I3

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I4

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I5

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I6

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I7

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I8

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I9

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I10

Present
Absent
Hbond protein
Hbond ligand
Hbond both
I11

Present
Absent
Hbond protein
Hbond ligand
Hbond both
O1

Present
Absent
Hbond protein
Hbond ligand
Hbond both
O2

Present
Absent
Hbond protein
Hbond ligand
Hbond both
O3

Present
Absent
Hbond protein
Hbond ligand
Hbond both
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