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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
AAK1
ABL1
ABL2
ACVR1
ACVR1C
ACVR2B
ACVRL1
ADCK1
ADCK2
AKT1
AKT3
ALK
ALPK1
AMHR2
ANTXR1
AURKB
AXL
Aatk
Acvr1b
Acvr2a
Adck5
Adrbk1
Adrbk2
Akt2
Alpk2
Alpk3
Ankk1
Araf
Atm
Atr
Aurka
Aurkc
BC021891
BC030499
BCKDK
BLK
BMP2K
BMPR1A
BMPR1B
BMX
BRAF
BRD3
BRDT
BRSK2
BTK
BUB1
BUB1B
Bcr
Bmpr2
Brd2
Brd4
Brsk1
CAMK1G
CAMK2A
CAMK2D
CAMK4
CAMKV
CDC7
CDC42BPA
CDC42BPB
CDK3
CDK4
CDK8
CDK9
CDK11A
CDK11B
CDK12
CDK13
CDK15
CDK16
CDK17
CDK18
CDKL1
CDKL4
CHEK1
CLK1
CLK2
CLK3
COQ8A
COQ8B
CRK7
CSF1R
CSK
CSNK1A1L
CSNK1D
CSNK1G1
CSNK1G2
CSNK2A1
CSNK2A2
CSNK2A3
Camk1
Camk1d
Camk2b
Camk2g
Camkk1
Camkk2
Cask
Cdc42bpg
Cdk1
Cdk2
Cdk5
Cdk6
Cdk7
Cdk10
Cdk14
Cdk19
Cdk20
Cdkl2
Cdkl3
Cdkl5
Chek2
Chuk
Cit
Clk4
Csnk1a1
Csnk1e
Csnk1g3
D8Ertd82e
DAPK1
DAPK3
DCLK1
DDR1
DDR2
DSTYK
DYRK2
DYRK3
Dapk2
Dclk2
Dclk3
Dmpk
Dyrk1a
Dyrk1b
Dyrk4
EFNA2
EIF2AK1
EIF2AK2
EPHA1
EPHA2
EPHA3
EPHA7
EPHA8
EPHB1
EPHB3
EPHB4
ERBB2
ERBB3
ERBB4
ERK5
ERN1
Eef2k
Egfr
Eif2ak3
Eif2ak4
Eif2ak4-b
Epha4
Epha5
Epha6
Epha10
Ephb2
Ephb6
Erk2
Ern2
FASTK
FER
FGFR3
FLT3
FRK
FYN
Fes
Fgfr1
Fgfr2
Fgfr4
Fgr
Flt1
Flt4
GAK
GCK
GRK1
GRK2
GRK3
GRK4
GRK5
GRK7
GSK3A
GSK3B
GUCY2C
GUCY2D
GUCY2F
Gm4922
Gm7168
Grk6
Gsg2
Gucy2e
Gucy2g
HASPIN
HIPK1
HIPK4
HSPB8
HUNK
Hck
Hipk2
Hipk3
ICK
IGF1R
IKBKB
IKBKE
ILK
INSRR
IRAK1
IRAK3
IRAK4
ITK
Insr
Irak2
JAK2-b
JAK3
Jak1
Jak1-b
Jak2
Jak3-b
KIT
KSR1
Kalrn
Kdr
Ksr2
LATS2
LCK
LIMK1
LIMK2
LKB1
LRRK1
LRRK2
LTK
Lats1
Lmtk2
Lmtk3
Lyn
MAP2K2
MAP2K7
MAP3K1
MAP3K3
MAP3K5
MAP3K9
MAP3K10
MAP3K13
MAP3K15
MAP3K19
MAP3K20
MAP3K21
MAP4K1
MAP4K4
MAPK1
MAPK3
MAPK6
MAPK7
MAPK8
MAPK9
MAPK12
MAPK14
MAPK15
MAPKAPK2
MAPKAPK3
MARK4
MAST2
MATK
MELK
MOS
MST1R
MTOR
MYLK
MYLK2
MYLK3
MYO3A
Mak
Map2k1
Map2k3
Map2k4
Map2k5
Map2k6
Map3k2
Map3k4
Map3k6
Map3k7
Map3k8
Map3k11
Map3k12
Map3k14
Map4k2
Map4k3
Map4k5
Mapk4
Mapk10
Mapk11
Mapk13
Mapkapk5
Mark1
Mark2
Mark3
MarkmA2
MarkmB2
MarkmB3
MarkmC1
MarkmC2
MarkmD1
MarkmD2
MarkmD3
MarkmD4
Mast1
Mast3
Mast4
Mastl
Mertk
Met
Mink1
Mknk1
Mknk2
Mlkl
Mok
Musk
Mylk4
Myo3b
NEK2
NEK6
NEK7
NEK8
NEK10
NIM1K
NLK
NPR1
NPR2
NRBP1
NRBP2
NRK
NTRK2
NUAK1
NUAK2
Nek1
Nek3
Nek4
Nek5
Nek9
Nek11
Ntrk1
Ntrk3
OXSR1
Obscn
Obscn-b
PAK1
PAK4
PAK5
PBK
PDGFRA
PDIK1L
PDK2
PDPK1
PDPK2P
PEAK1
PHKG1
PHKG2
PI4K2A
PI4KA
PI4KAP1
PI4KAP2
PI4KB
PIK3C2A
PIK3C2B
PIK3CA
PIK3CB
PIK3R4
PIM2
PINK1
PIP4K2A
PIP4K2B
PIP5K1C
PKDCC
PKMYT1
PKN1
PKN2
PKN3
PLK1
PLK2
PLK3
PLK4
PLK5
POMK
PRAG1
PRKAA1
PRKACB
PRKACG
PRKCB
PRKCD
PRKCE
PRKCH
PRKD1
PRKD2
PRKD3
PRKG1
PRKX
PRKY
PRPF4B
PRPK
PSKH2
PTK2
PTK2B
Pak2
Pak3
Pak6
Pak7
Pan3
Pask
Pdgfrb
Pdk1
Pdk3
Pdk4
Pi4k2b
Pik3c2g
Pik3c3
Pik3cd
Pik3cg
Pim1
Pim3
Pip4k2c
Pip5k1a
Pip5k1b
Pnck
Prkaa2
Prkaca
Prkca
Prkcg
Prkci
Prkcq
Prkcz
Prkdc
Prkg2
Pskh1
Ptk6
Ptk7
Pxk
RIOK2
RIOK3
RIPK1
ROCK2
ROR2
RPS6KA1
RPS6KA2
RPS6KA2-b
RPS6KA4
RPS6KA5
RPS6KA6-b
RPS6KB1
RPS6KB2
RPS6KL1
Raf1
Ret
Riok1
Ripk2
Ripk3
Ripk4
Rnasel
Rock1
Ror1
Ros1
Rps6ka1-b
Rps6ka3
Rps6ka3-b
Rps6ka4-b
Rps6ka5-b
Rps6ka6
Rps6kc1
Ryk
SBK2
SBK3
SCYL1
SCYL2
SGK1
SGK2
SGK3
SGK494
SIK2
SMG1
SNRK
SPEG
SRC
SRPK1
SRPK2
STK11
STK16
STK17A
STK17B
STK24
STK25
STK31
STK32B
STK33
STK35
STK36
STK38
STK40
STRADA
STRADB
SYK
Sbk1
Scyl3
SgK424
Sik1
Sik3
Slk
Smok1
Smok2a
Smok2b
Smok3a
Smok3c
Smok4a
Speg-b
Srms
Srpk3
Stk-ps2
Stk3
Stk4
Stk10
Stk19
Stk26
Stk32a
Stk32c
Stk38l
Stk39
Stkld1
Styk1
TAF1L
TBCK
TEK
TESK1
TEX14
TIE1
TNK1
TP53RK
TRIB1
TRIB3
TRIM24
TRIM33
TRPM6
TSSK1B
TSSK2
TSSK3
TSSK6
TTBK1
TTBK2
TYRO3
Taf1
Taok1
Taok2
Taok3
Tbk1
Tec
Tesk2
Tgfbr1
Tgfbr2
Tlk1
Tlk2
Tnik
Tnk2
Tnni3k
Trib2
Trim28
Trio
Trpm7
Trrap
Tssk1
Tssk4
Tssk5
Ttk
Ttn
Txk
Tyk2
Tyk2-b
UHMK1
ULK2
ULK3
Ulk1
Ulk4
VRK1
Vrk2
Vrk3
WEE2
WNK3
Wee1
Wnk1
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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