A0PJE2_Q53GQ0.1
contacts (residues)
Receptor
R: Secondary Structure
R: Residue
R; Chain
R: Residue number
Ligand
L: Secondary Structure
L: Residue
L: Chain
L: Residue Number
R
H
GLU
A
163
L
H
PRO
V
174
R
H
GLU
A
163
L
H
VAL
V
177
R
H
GLU
A
163
L
H
TYR
V
220
R
H
GLU
A
163
L
H
LYS
V
223
R
H
LYS
A
164
L
H
GLU
V
178
R
-
GLU
A
165
L
H
PRO
V
174
R
-
HIS
A
166
L
H
LYS
V
119
R
-
ASP
A
167
L
H
LYS
V
119
R
-
PRO
A
168
L
H
PRO
V
174
R
S
ARG
A
169
L
H
LYS
V
119
R
H
GLY
A
218
L
H
GLU
V
219
R
H
GLY
A
218
L
H
TYR
V
220
R
-
HIS
A
219
L
H
TYR
V
220
R
-
PRO
A
220
L
H
THR
V
169
R
-
PRO
A
220
L
H
GLN
V
170
R
-
PRO
A
220
L
H
LEU
V
173
R
-
PRO
A
220
L
H
PHE
V
212
R
-
PRO
A
220
L
H
LEU
V
216
R
-
PRO
A
220
L
H
TYR
V
220
R
-
ALA
A
221
L
H
GLN
V
170
R
-
ALA
A
221
L
H
LEU
V
173
R
-
ALA
A
221
L
H
PRO
V
174
R
-
ALA
A
221
L
H
TYR
V
220
R
-
ILE
A
222
L
H
GLN
V
170
R
S
HIS
A
223
L
H
LYS
V
167
R
S
HIS
A
223
L
H
GLN
V
170
R
H
SER
A
269
L
H
ASP
V
116
R
H
ALA
A
270
L
H
ASP
V
116
R
H
ALA
A
272
L
H
LYS
V
119
R
H
ALA
A
272
L
H
LYS
V
167
R
-
ALA
A
273
L
-
GLU
V
112
R
-
ALA
A
273
L
H
TYR
V
115
R
-
ALA
A
273
L
H
ASP
V
116
R
-
ALA
A
273
L
H
LYS
V
167
R
-
GLN
A
274
L
H
LYS
V
167
R
-
PRO
A
275
L
-
GLU
V
112
R
-
PRO
A
275
L
H
LEU
V
163
R
-
PRO
A
275
L
H
LYS
V
167
R
-
SER
A
276
L
H
LYS
V
167
R
-
SER
A
276
L
H
GLN
V
170
A0PJE2_Q53GQ0.1
contacts (residues & atoms)
Receptor
R: Secondary Structure
R: Atom
R: Residue
R; Chain
R: Residue number
Ligand
L: Secondary Structure
L; Atom
L: Residue
L: Chain
L: Residue Number
R
H
C
GLU
A
163
L
H
HA
PRO
V
174
R
H
C
GLU
A
163
L
H
HB3
PRO
V
174
R
H
C
GLU
A
163
L
H
HG12
VAL
V
177
R
H
CB
GLU
A
163
L
H
HG12
VAL
V
177
R
H
CB
GLU
A
163
L
H
HZ3
LYS
V
223
R
H
O
GLU
A
163
L
H
CA
PRO
V
174
R
H
O
GLU
A
163
L
H
C
PRO
V
174
R
H
O
GLU
A
163
L
H
CB
PRO
V
174
R
H
O
GLU
A
163
L
H
O
PRO
V
174
R
H
O
GLU
A
163
L
H
HA
PRO
V
174
R
H
O
GLU
A
163
L
H
HB3
PRO
V
174
R
H
O
GLU
A
163
L
H
CB
VAL
V
177
R
H
O
GLU
A
163
L
H
CG1
VAL
V
177
R
H
O
GLU
A
163
L
H
HB
VAL
V
177
R
H
O
GLU
A
163
L
H
HG11
VAL
V
177
R
H
O
GLU
A
163
L
H
HG12
VAL
V
177
R
H
CG
GLU
A
163
L
H
HE1
TYR
V
220
R
H
CG
GLU
A
163
L
H
HZ3
LYS
V
223
R
H
CD
GLU
A
163
L
H
CE1
TYR
V
220
R
H
CD
GLU
A
163
L
H
OH
TYR
V
220
R
H
CD
GLU
A
163
L
H
HE1
TYR
V
220
R
H
CD
GLU
A
163
L
H
NZ
LYS
V
223
R
H
CD
GLU
A
163
L
H
HZ1
LYS
V
223
R
H
CD
GLU
A
163
L
H
HZ2
LYS
V
223
R
H
CD
GLU
A
163
L
H
HZ3
LYS
V
223
R
H
OE1
GLU
A
163
L
H
CE1
TYR
V
220
R
H
OE1
GLU
A
163
L
H
OH
TYR
V
220
R
H
OE1
GLU
A
163
L
H
CZ
TYR
V
220
R
H
OE1
GLU
A
163
L
H
HE1
TYR
V
220
R
H
OE1
GLU
A
163
L
H
HH
TYR
V
220
R
H
OE1
GLU
A
163
L
H
NZ
LYS
V
223
R
H
OE1
GLU
A
163
L
H
HZ1
LYS
V
223
R
H
OE1
GLU
A
163
L
H
HZ2
LYS
V
223
R
H
OE1
GLU
A
163
L
H
HZ3
LYS
V
223
R
H
OE2
GLU
A
163
L
H
HG12
VAL
V
177
R
H
OE2
GLU
A
163
L
H
CE1
TYR
V
220
R
H
OE2
GLU
A
163
L
H
HE1
TYR
V
220
R
H
OE2
GLU
A
163
L
H
CE
LYS
V
223
R
H
OE2
GLU
A
163
L
H
NZ
LYS
V
223
R
H
OE2
GLU
A
163
L
H
HD2
LYS
V
223
R
H
OE2
GLU
A
163
L
H
HE2
LYS
V
223
R
H
OE2
GLU
A
163
L
H
HZ1
LYS
V
223
R
H
OE2
GLU
A
163
L
H
HZ2
LYS
V
223
R
H
OE2
GLU
A
163
L
H
HZ3
LYS
V
223
R
H
CA
LYS
A
164
L
H
HA
GLU
V
178
R
H
CA
LYS
A
164
L
H
HB3
GLU
V
178
R
H
C
LYS
A
164
L
H
HB3
GLU
V
178
R
H
CB
LYS
A
164
L
H
HG3
GLU
V
178
R
H
O
LYS
A
164
L
H
CB
GLU
V
178
R
H
O
LYS
A
164
L
H
CG
GLU
V
178
R
H
O
LYS
A
164
L
H
CD
GLU
V
178
R
H
O
LYS
A
164
L
H
OE1
GLU
V
178
R
H
O
LYS
A
164
L
H
OE2
GLU
V
178
R
H
O
LYS
A
164
L
H
HB3
GLU
V
178
R
H
O
LYS
A
164
L
H
HG3
GLU
V
178
R
H
CG
LYS
A
164
L
H
HA
GLU
V
178
R
-
C
GLU
A
165
L
H
HB3
PRO
V
174
R
-
O
GLU
A
165
L
H
CB
PRO
V
174
R
-
O
GLU
A
165
L
H
HB2
PRO
V
174
R
-
O
GLU
A
165
L
H
HB3
PRO
V
174
R
-
ND1
HIS
A
166
L
H
CE
LYS
V
119
R
-
ND1
HIS
A
166
L
H
HE2
LYS
V
119
R
-
ND1
HIS
A
166
L
H
HE3
LYS
V
119
R
-
ND1
HIS
A
166
L
H
HZ1
LYS
V
119
R
-
CE1
HIS
A
166
L
H
CE
LYS
V
119
R
-
CE1
HIS
A
166
L
H
NZ
LYS
V
119
R
-
CE1
HIS
A
166
L
H
HG3
LYS
V
119
R
-
CE1
HIS
A
166
L
H
HE2
LYS
V
119
R
-
CE1
HIS
A
166
L
H
HE3
LYS
V
119
R
-
CE1
HIS
A
166
L
H
HZ1
LYS
V
119
R
-
NE2
HIS
A
166
L
H
CE
LYS
V
119
R
-
NE2
HIS
A
166
L
H
HG3
LYS
V
119
R
-
NE2
HIS
A
166
L
H
HE2
LYS
V
119
R
-
NE2
HIS
A
166
L
H
HE3
LYS
V
119
R
-
CA
ASP
A
167
L
H
HZ1
LYS
V
119
R
-
CB
ASP
A
167
L
H
CE
LYS
V
119
R
-
CB
ASP
A
167
L
H
NZ
LYS
V
119
R
-
CB
ASP
A
167
L
H
HE3
LYS
V
119
R
-
CB
ASP
A
167
L
H
HZ1
LYS
V
119
R
-
CB
ASP
A
167
L
H
HZ2
LYS
V
119
R
-
CB
ASP
A
167
L
H
HZ3
LYS
V
119
R
-
CG
ASP
A
167
L
H
NZ
LYS
V
119
R
-
CG
ASP
A
167
L
H
HZ1
LYS
V
119
R
-
CG
ASP
A
167
L
H
HZ2
LYS
V
119
R
-
CG
ASP
A
167
L
H
HZ3
LYS
V
119
R
-
OD1
ASP
A
167
L
H
NZ
LYS
V
119
R
-
OD1
ASP
A
167
L
H
HZ1
LYS
V
119
R
-
OD1
ASP
A
167
L
H
HZ2
LYS
V
119
R
-
OD1
ASP
A
167
L
H
HZ3
LYS
V
119
R
-
OD2
ASP
A
167
L
H
NZ
LYS
V
119
R
-
OD2
ASP
A
167
L
H
HZ1
LYS
V
119
R
-
OD2
ASP
A
167
L
H
HZ2
LYS
V
119
R
-
OD2
ASP
A
167
L
H
HZ3
LYS
V
119
R
-
CG
PRO
A
168
L
H
HB3
PRO
V
174
R
-
CG
PRO
A
168
L
H
HG3
PRO
V
174
R
-
CD
PRO
A
168
L
H
HG2
PRO
V
174
R
S
NH2
ARG
A
169
L
H
HZ2
LYS
V
119
R
H
C
GLY
A
218
L
H
OE2
GLU
V
219
R
H
O
GLY
A
218
L
H
CD
GLU
V
219
R
H
O
GLY
A
218
L
H
OE1
GLU
V
219
R
H
O
GLY
A
218
L
H
OE2
GLU
V
219
R
H
O
GLY
A
218
L
H
HE2
TYR
V
220
R
-
CA
HIS
A
219
L
H
OH
TYR
V
220
R
-
CA
HIS
A
219
L
H
HH
TYR
V
220
R
-
C
HIS
A
219
L
H
HH
TYR
V
220
R
-
ND1
HIS
A
219
L
H
OH
TYR
V
220
R
-
N
PRO
A
220
L
H
HH
TYR
V
220
R
-
C
PRO
A
220
L
H
CA
GLN
V
170
R
-
C
PRO
A
220
L
H
CB
GLN
V
170
R
-
C
PRO
A
220
L
H
CG
GLN
V
170
R
-
C
PRO
A
220
L
H
HA
GLN
V
170
R
-
C
PRO
A
220
L
H
HB2
GLN
V
170
R
-
C
PRO
A
220
L
H
HG3
GLN
V
170
R
-
C
PRO
A
220
L
H
HD21
LEU
V
173
R
-
CB
PRO
A
220
L
H
HG23
THR
V
169
R
-
CB
PRO
A
220
L
H
HE2
PHE
V
212
R
-
CB
PRO
A
220
L
H
HZ
PHE
V
212
R
-
O
PRO
A
220
L
H
N
GLN
V
170
R
-
O
PRO
A
220
L
H
CA
GLN
V
170
R
-
O
PRO
A
220
L
H
CB
GLN
V
170
R
-
O
PRO
A
220
L
H
CG
GLN
V
170
R
-
O
PRO
A
220
L
H
CD
GLN
V
170
R
-
O
PRO
A
220
L
H
NE2
GLN
V
170
R
-
O
PRO
A
220
L
H
HA
GLN
V
170
R
-
O
PRO
A
220
L
H
HB2
GLN
V
170
R
-
O
PRO
A
220
L
H
HB3
GLN
V
170
R
-
O
PRO
A
220
L
H
HG2
GLN
V
170
R
-
O
PRO
A
220
L
H
HG3
GLN
V
170
R
-
O
PRO
A
220
L
H
HE21
GLN
V
170
R
-
CG
PRO
A
220
L
H
HG21
THR
V
169
R
-
CG
PRO
A
220
L
H
HG23
THR
V
169
R
-
CG
PRO
A
220
L
H
HD21
LEU
V
173
R
-
CG
PRO
A
220
L
H
HD22
LEU
V
173
R
-
CG
PRO
A
220
L
H
HE2
PHE
V
212
R
-
CG
PRO
A
220
L
H
HZ
PHE
V
212
R
-
CG
PRO
A
220
L
H
CD1
LEU
V
216
R
-
CG
PRO
A
220
L
H
HD11
LEU
V
216
R
-
CG
PRO
A
220
L
H
HD12
LEU
V
216
R
-
CG
PRO
A
220
L
H
HD13
LEU
V
216
R
-
CG
PRO
A
220
L
H
HH
TYR
V
220
R
-
CD
PRO
A
220
L
H
CD1
LEU
V
216
R
-
CD
PRO
A
220
L
H
HD11
LEU
V
216
R
-
CD
PRO
A
220
L
H
HD12
LEU
V
216
R
-
CD
PRO
A
220
L
H
HD13
LEU
V
216
R
-
CD
PRO
A
220
L
H
OH
TYR
V
220
R
-
CD
PRO
A
220
L
H
HE2
TYR
V
220
R
-
CD
PRO
A
220
L
H
HH
TYR
V
220
R
-
N
ALA
A
221
L
H
HA
GLN
V
170
R
-
N
ALA
A
221
L
H
HG3
GLN
V
170
R
-
N
ALA
A
221
L
H
HD21
LEU
V
173
R
-
N
ALA
A
221
L
H
HH
TYR
V
220
R
-
CA
ALA
A
221
L
H
HA
GLN
V
170
R
-
CA
ALA
A
221
L
H
HG3
GLN
V
170
R
-
CA
ALA
A
221
L
H
HB3
LEU
V
173
R
-
CA
ALA
A
221
L
H
HD21
LEU
V
173
R
-
CA
ALA
A
221
L
H
CG
PRO
V
174
R
-
CA
ALA
A
221
L
H
HG3
PRO
V
174
R
-
CA
ALA
A
221
L
H
HD2
PRO
V
174
R
-
C
ALA
A
221
L
H
HA
GLN
V
170
R
-
C
ALA
A
221
L
H
HG3
GLN
V
170
R
-
C
ALA
A
221
L
H
HE21
GLN
V
170
R
-
C
ALA
A
221
L
H
HG3
PRO
V
174
R
-
CB
ALA
A
221
L
H
CG
LEU
V
173
R
-
CB
ALA
A
221
L
H
CD2
LEU
V
173
R
-
CB
ALA
A
221
L
H
HB3
LEU
V
173
R
-
CB
ALA
A
221
L
H
HG
LEU
V
173
R
-
CB
ALA
A
221
L
H
HD21
LEU
V
173
R
-
CB
ALA
A
221
L
H
CG
PRO
V
174
R
-
CB
ALA
A
221
L
H
CD
PRO
V
174
R
-
CB
ALA
A
221
L
H
HA
PRO
V
174
R
-
CB
ALA
A
221
L
H
HG3
PRO
V
174
R
-
CB
ALA
A
221
L
H
HD2
PRO
V
174
R
-
CB
ALA
A
221
L
H
HH
TYR
V
220
R
-
O
ALA
A
221
L
H
O
GLN
V
170
R
-
O
ALA
A
221
L
H
HG2
GLN
V
170
R
-
O
ALA
A
221
L
H
HG3
GLN
V
170
R
-
O
ALA
A
221
L
H
HE21
GLN
V
170
R
-
O
ALA
A
221
L
H
CG
PRO
V
174
R
-
O
ALA
A
221
L
H
HG2
PRO
V
174
R
-
O
ALA
A
221
L
H
HG3
PRO
V
174
R
-
O
ALA
A
221
L
H
HD2
PRO
V
174
R
-
N
ILE
A
222
L
H
HG3
GLN
V
170
R
-
N
ILE
A
222
L
H
HE21
GLN
V
170
R
-
CA
ILE
A
222
L
H
HE21
GLN
V
170
R
-
C
ILE
A
222
L
H
NE2
GLN
V
170
R
-
C
ILE
A
222
L
H
HE21
GLN
V
170
R
-
C
ILE
A
222
L
H
HE22
GLN
V
170
R
-
O
ILE
A
222
L
H
NE2
GLN
V
170
R
-
O
ILE
A
222
L
H
HE21
GLN
V
170
R
-
O
ILE
A
222
L
H
HE22
GLN
V
170
R
S
N
HIS
A
223
L
H
NE2
GLN
V
170
R
S
N
HIS
A
223
L
H
HE21
GLN
V
170
R
S
N
HIS
A
223
L
H
HE22
GLN
V
170
R
S
CA
HIS
A
223
L
H
NE2
GLN
V
170
R
S
CA
HIS
A
223
L
H
HE21
GLN
V
170
R
S
CA
HIS
A
223
L
H
HE22
GLN
V
170
R
S
CB
HIS
A
223
L
H
NE2
GLN
V
170
R
S
CB
HIS
A
223
L
H
HE21
GLN
V
170
R
S
CB
HIS
A
223
L
H
HE22
GLN
V
170
R
S
CG
HIS
A
223
L
H
NE2
GLN
V
170
R
S
CG
HIS
A
223
L
H
HE22
GLN
V
170
R
S
CD2
HIS
A
223
L
H
HZ3
LYS
V
167
R
S
CD2
HIS
A
223
L
H
NE2
GLN
V
170
R
S
CD2
HIS
A
223
L
H
HE22
GLN
V
170
R
S
NE2
HIS
A
223
L
H
HZ3
LYS
V
167
R
S
NE2
HIS
A
223
L
H
HE22
GLN
V
170
R
H
CA
SER
A
269
L
H
OD1
ASP
V
116
R
H
CA
SER
A
269
L
H
OD2
ASP
V
116
R
H
C
SER
A
269
L
H
CG
ASP
V
116
R
H
C
SER
A
269
L
H
OD1
ASP
V
116
R
H
C
SER
A
269
L
H
OD2
ASP
V
116
R
H
CB
SER
A
269
L
H
CG
ASP
V
116
R
H
CB
SER
A
269
L
H
OD1
ASP
V
116
R
H
CB
SER
A
269
L
H
OD2
ASP
V
116
R
H
CB
SER
A
269
L
H
HB3
ASP
V
116
R
H
O
SER
A
269
L
H
CG
ASP
V
116
R
H
O
SER
A
269
L
H
OD1
ASP
V
116
R
H
O
SER
A
269
L
H
OD2
ASP
V
116
R
H
OG
SER
A
269
L
H
OD2
ASP
V
116
R
H
N
ALA
A
270
L
H
OD2
ASP
V
116
R
H
CA
ALA
A
270
L
H
OD2
ASP
V
116
R
H
C
ALA
A
272
L
H
HZ2
LYS
V
167
R
H
CB
ALA
A
272
L
H
HZ3
LYS
V
119
R
H
O
ALA
A
272
L
H
NZ
LYS
V
167
R
H
O
ALA
A
272
L
H
HZ2
LYS
V
167
R
H
O
ALA
A
272
L
H
HZ3
LYS
V
167
R
-
N
ALA
A
273
L
H
OD1
ASP
V
116
R
-
CA
ALA
A
273
L
H
HB2
TYR
V
115
R
-
CA
ALA
A
273
L
H
HZ2
LYS
V
167
R
-
C
ALA
A
273
L
H
NZ
LYS
V
167
R
-
C
ALA
A
273
L
H
HZ1
LYS
V
167
R
-
C
ALA
A
273
L
H
HZ2
LYS
V
167
R
-
CB
ALA
A
273
L
H
HB2
TYR
V
115
R
-
CB
ALA
A
273
L
H
CG
ASP
V
116
R
-
CB
ALA
A
273
L
H
OD1
ASP
V
116
R
-
CB
ALA
A
273
L
H
OD2
ASP
V
116
R
-
CB
ALA
A
273
L
H
H
ASP
V
116
R
-
O
ALA
A
273
L
-
O
GLU
V
112
R
-
O
ALA
A
273
L
H
HD2
TYR
V
115
R
-
O
ALA
A
273
L
H
NZ
LYS
V
167
R
-
O
ALA
A
273
L
H
HE3
LYS
V
167
R
-
O
ALA
A
273
L
H
HZ1
LYS
V
167
R
-
O
ALA
A
273
L
H
HZ2
LYS
V
167
R
-
N
GLN
A
274
L
H
HZ1
LYS
V
167
R
-
N
GLN
A
274
L
H
HZ2
LYS
V
167
R
-
CA
GLN
A
274
L
H
NZ
LYS
V
167
R
-
CA
GLN
A
274
L
H
HZ1
LYS
V
167
R
-
CA
GLN
A
274
L
H
HZ2
LYS
V
167
R
-
C
GLN
A
274
L
H
CE
LYS
V
167
R
-
C
GLN
A
274
L
H
NZ
LYS
V
167
R
-
C
GLN
A
274
L
H
HE3
LYS
V
167
R
-
C
GLN
A
274
L
H
HZ1
LYS
V
167
R
-
C
GLN
A
274
L
H
HZ2
LYS
V
167
R
-
C
GLN
A
274
L
H
HZ3
LYS
V
167
R
-
O
GLN
A
274
L
H
CE
LYS
V
167
R
-
O
GLN
A
274
L
H
NZ
LYS
V
167
R
-
O
GLN
A
274
L
H
HE2
LYS
V
167
R
-
O
GLN
A
274
L
H
HE3
LYS
V
167
R
-
O
GLN
A
274
L
H
HZ1
LYS
V
167
R
-
O
GLN
A
274
L
H
HZ2
LYS
V
167
R
-
O
GLN
A
274
L
H
HZ3
LYS
V
167
R
-
N
PRO
A
275
L
H
CE
LYS
V
167
R
-
N
PRO
A
275
L
H
NZ
LYS
V
167
R
-
N
PRO
A
275
L
H
HE2
LYS
V
167
R
-
N
PRO
A
275
L
H
HE3
LYS
V
167
R
-
N
PRO
A
275
L
H
HZ1
LYS
V
167
R
-
N
PRO
A
275
L
H
HZ2
LYS
V
167
R
-
N
PRO
A
275
L
H
HZ3
LYS
V
167
R
-
CA
PRO
A
275
L
H
CE
LYS
V
167
R
-
CA
PRO
A
275
L
H
NZ
LYS
V
167
R
-
CA
PRO
A
275
L
H
HE2
LYS
V
167
R
-
CA
PRO
A
275
L
H
HE3
LYS
V
167
R
-
CA
PRO
A
275
L
H
HZ1
LYS
V
167
R
-
CA
PRO
A
275
L
H
HZ2
LYS
V
167
R
-
CA
PRO
A
275
L
H
HZ3
LYS
V
167
R
-
C
PRO
A
275
L
H
NZ
LYS
V
167
R
-
C
PRO
A
275
L
H
HZ1
LYS
V
167
R
-
C
PRO
A
275
L
H
HZ3
LYS
V
167
R
-
CB
PRO
A
275
L
H
HD13
LEU
V
163
R
-
CB
PRO
A
275
L
H
HE2
LYS
V
167
R
-
CB
PRO
A
275
L
H
HZ1
LYS
V
167
R
-
O
PRO
A
275
L
H
HZ1
LYS
V
167
R
-
CG
PRO
A
275
L
-
OE2
GLU
V
112
R
-
CG
PRO
A
275
L
H
HD13
LEU
V
163
R
-
CG
PRO
A
275
L
H
HZ1
LYS
V
167
R
-
CD
PRO
A
275
L
-
OE2
GLU
V
112
R
-
CD
PRO
A
275
L
H
HZ1
LYS
V
167
R
-
N
SER
A
276
L
H
NZ
LYS
V
167
R
-
N
SER
A
276
L
H
HE2
LYS
V
167
R
-
N
SER
A
276
L
H
HZ1
LYS
V
167
R
-
N
SER
A
276
L
H
HZ3
LYS
V
167
R
-
CB
SER
A
276
L
H
HE22
GLN
V
170