A1IGU5_Q96DA2.1
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
285
L
H
SER
V
73
R
H
GLU
A
285
L
H
ILE
V
74
R
H
ASN
A
288
L
H
ILE
V
74
R
H
ASN
A
289
L
H
ILE
V
74
R
H
ALA
A
292
L
-
GLY
V
42
R
H
ALA
A
292
L
S
VAL
V
43
R
H
ALA
A
292
L
H
ILE
V
74
R
H
ALA
A
292
L
H
TYR
V
78
R
H
ASN
A
296
L
S
VAL
V
43
R
H
ASN
A
296
L
S
ASP
V
44
R
H
ASN
A
296
L
S
PHE
V
45
R
H
ASN
A
296
L
S
TRP
V
63
R
H
ASN
A
296
L
H
TYR
V
78
R
H
ALA
A
299
L
S
PHE
V
45
R
H
PHE
A
300
L
S
PHE
V
45
R
H
PRO
A
316
L
-
MET
V
1
R
H
ALA
A
317
L
-
MET
V
1
R
H
GLN
A
319
L
-
MET
V
1
R
H
TYR
A
320
L
-
MET
V
1
R
H
TYR
A
320
L
-
ILE
V
4
R
H
TYR
A
320
L
-
TRP
V
5
R
H
GLU
A
440
L
-
HIS
V
199
R
-
LEU
A
446
L
-
MET
V
1
R
-
HIS
A
448
L
-
MET
V
1
R
-
HIS
A
448
L
-
ASN
V
196
R
-
HIS
A
449
L
-
VAL
V
198
R
-
HIS
A
449
L
-
HIS
V
199
R
-
VAL
A
451
L
-
VAL
V
198
R
-
PRO
A
452
L
-
VAL
V
198
R
H
GLU
A
453
L
-
PRO
V
195
R
H
GLU
A
453
L
-
VAL
V
198
R
H
PHE
A
456
L
-
MET
V
1
R
H
PHE
A
456
L
-
ASN
V
196
R
H
VAL
A
460
L
-
PHE
V
193
R
H
VAL
A
460
L
-
GLU
V
2
R
H
ALA
A
463
L
-
GLU
V
2
R
H
LEU
A
464
L
-
GLU
V
2
R
-
GLY
A
519
L
H
ARG
V
169
R
-
THR
A
520
L
H
ARG
V
169
R
-
THR
A
520
L
S
GLU
V
53
R
-
THR
A
520
L
-
PRO
V
54
R
-
GLY
A
521
L
H
ARG
V
169
R
-
THR
A
522
L
H
ARG
V
169
R
-
THR
A
522
L
H
GLU
V
173
R
-
HIS
A
555
L
-
ASN
V
159
R
-
HIS
A
555
L
H
LYS
V
162
A1IGU5_Q96DA2.1
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
CD
GLU
A
285
L
H
OG
SER
V
73
R
H
CD
GLU
A
285
L
H
HB3
SER
V
73
R
H
CD
GLU
A
285
L
H
HG
SER
V
73
R
H
OE1
GLU
A
285
L
H
OG
SER
V
73
R
H
OE1
GLU
A
285
L
H
HB3
SER
V
73
R
H
OE1
GLU
A
285
L
H
HG
SER
V
73
R
H
OE1
GLU
A
285
L
H
CG1
ILE
V
74
R
H
OE1
GLU
A
285
L
H
HA
ILE
V
74
R
H
OE1
GLU
A
285
L
H
HG12
ILE
V
74
R
H
OE1
GLU
A
285
L
H
HG13
ILE
V
74
R
H
OE2
GLU
A
285
L
H
OG
SER
V
73
R
H
OE2
GLU
A
285
L
H
HB3
SER
V
73
R
H
OE2
GLU
A
285
L
H
HG
SER
V
73
R
H
CB
ASN
A
288
L
H
CD1
ILE
V
74
R
H
CB
ASN
A
288
L
H
HD11
ILE
V
74
R
H
CB
ASN
A
288
L
H
HD13
ILE
V
74
R
H
O
ASN
A
288
L
H
HD13
ILE
V
74
R
H
CG
ASN
A
288
L
H
HD11
ILE
V
74
R
H
ND2
ASN
A
288
L
H
HD11
ILE
V
74
R
H
CG
ASN
A
289
L
H
HG13
ILE
V
74
R
H
OD1
ASN
A
289
L
H
CG1
ILE
V
74
R
H
OD1
ASN
A
289
L
H
CG2
ILE
V
74
R
H
OD1
ASN
A
289
L
H
HA
ILE
V
74
R
H
OD1
ASN
A
289
L
H
HG13
ILE
V
74
R
H
OD1
ASN
A
289
L
H
HG22
ILE
V
74
R
H
CB
ALA
A
292
L
-
HA3
GLY
V
42
R
H
CB
ALA
A
292
L
S
H
VAL
V
43
R
H
CB
ALA
A
292
L
H
HG21
ILE
V
74
R
H
CB
ALA
A
292
L
H
HH
TYR
V
78
R
H
CA
ASN
A
296
L
S
HB3
PHE
V
45
R
H
CB
ASN
A
296
L
S
HB2
PHE
V
45
R
H
CB
ASN
A
296
L
S
HB3
PHE
V
45
R
H
CB
ASN
A
296
L
S
HZ3
TRP
V
63
R
H
O
ASN
A
296
L
S
HB3
PHE
V
45
R
H
CG
ASN
A
296
L
S
C
VAL
V
43
R
H
CG
ASN
A
296
L
S
O
VAL
V
43
R
H
CG
ASN
A
296
L
S
HA
ASP
V
44
R
H
CG
ASN
A
296
L
S
H
PHE
V
45
R
H
CG
ASN
A
296
L
S
HB2
PHE
V
45
R
H
CG
ASN
A
296
L
S
CZ3
TRP
V
63
R
H
CG
ASN
A
296
L
S
HZ3
TRP
V
63
R
H
ND2
ASN
A
296
L
S
C
VAL
V
43
R
H
ND2
ASN
A
296
L
S
O
VAL
V
43
R
H
ND2
ASN
A
296
L
S
HB
VAL
V
43
R
H
ND2
ASN
A
296
L
S
CZ3
TRP
V
63
R
H
ND2
ASN
A
296
L
S
HZ3
TRP
V
63
R
H
ND2
ASN
A
296
L
H
OH
TYR
V
78
R
H
ND2
ASN
A
296
L
H
CZ
TYR
V
78
R
H
ND2
ASN
A
296
L
H
HE1
TYR
V
78
R
H
ND2
ASN
A
296
L
H
HH
TYR
V
78
R
H
OD1
ASN
A
296
L
S
C
VAL
V
43
R
H
OD1
ASN
A
296
L
S
O
VAL
V
43
R
H
OD1
ASN
A
296
L
S
HG11
VAL
V
43
R
H
OD1
ASN
A
296
L
S
N
ASP
V
44
R
H
OD1
ASN
A
296
L
S
CA
ASP
V
44
R
H
OD1
ASN
A
296
L
S
C
ASP
V
44
R
H
OD1
ASN
A
296
L
S
HA
ASP
V
44
R
H
OD1
ASN
A
296
L
S
N
PHE
V
45
R
H
OD1
ASN
A
296
L
S
CB
PHE
V
45
R
H
OD1
ASN
A
296
L
S
H
PHE
V
45
R
H
OD1
ASN
A
296
L
S
HB2
PHE
V
45
R
H
OD1
ASN
A
296
L
S
HB3
PHE
V
45
R
H
OD1
ASN
A
296
L
S
HZ3
TRP
V
63
R
H
CB
ALA
A
299
L
S
O
PHE
V
45
R
H
CB
ALA
A
299
L
S
H
PHE
V
45
R
H
N
PHE
A
300
L
S
HD1
PHE
V
45
R
H
CA
PHE
A
300
L
S
HD1
PHE
V
45
R
H
CB
PHE
A
300
L
S
HD1
PHE
V
45
R
H
CD2
PHE
A
300
L
S
HE1
PHE
V
45
R
H
CA
PRO
A
316
L
-
CG
MET
V
1
R
H
CA
PRO
A
316
L
-
HG2
MET
V
1
R
H
CA
PRO
A
316
L
-
HG3
MET
V
1
R
H
CA
PRO
A
316
L
-
HE2
MET
V
1
R
H
C
PRO
A
316
L
-
CG
MET
V
1
R
H
C
PRO
A
316
L
-
SD
MET
V
1
R
H
C
PRO
A
316
L
-
HG2
MET
V
1
R
H
C
PRO
A
316
L
-
HG3
MET
V
1
R
H
C
PRO
A
316
L
-
HE2
MET
V
1
R
H
CB
PRO
A
316
L
-
CG
MET
V
1
R
H
CB
PRO
A
316
L
-
HA
MET
V
1
R
H
CB
PRO
A
316
L
-
HG2
MET
V
1
R
H
CB
PRO
A
316
L
-
HG3
MET
V
1
R
H
CB
PRO
A
316
L
-
H2
MET
V
1
R
H
CB
PRO
A
316
L
-
HE2
MET
V
1
R
H
O
PRO
A
316
L
-
CG
MET
V
1
R
H
O
PRO
A
316
L
-
SD
MET
V
1
R
H
O
PRO
A
316
L
-
CE
MET
V
1
R
H
O
PRO
A
316
L
-
HG2
MET
V
1
R
H
O
PRO
A
316
L
-
HG3
MET
V
1
R
H
O
PRO
A
316
L
-
HE1
MET
V
1
R
H
O
PRO
A
316
L
-
HE2
MET
V
1
R
H
CG
PRO
A
316
L
-
HG3
MET
V
1
R
H
CG
PRO
A
316
L
-
H2
MET
V
1
R
H
N
ALA
A
317
L
-
HG2
MET
V
1
R
H
C
GLN
A
319
L
-
HE1
MET
V
1
R
H
CB
GLN
A
319
L
-
HE2
MET
V
1
R
H
N
TYR
A
320
L
-
SD
MET
V
1
R
H
N
TYR
A
320
L
-
CE
MET
V
1
R
H
N
TYR
A
320
L
-
HE1
MET
V
1
R
H
N
TYR
A
320
L
-
HE2
MET
V
1
R
H
CA
TYR
A
320
L
-
SD
MET
V
1
R
H
CA
TYR
A
320
L
-
HE1
MET
V
1
R
H
CB
TYR
A
320
L
-
SD
MET
V
1
R
H
CB
TYR
A
320
L
-
CE
MET
V
1
R
H
CB
TYR
A
320
L
-
HE1
MET
V
1
R
H
CG
TYR
A
320
L
-
SD
MET
V
1
R
H
CE1
TYR
A
320
L
-
HD11
ILE
V
4
R
H
CE1
TYR
A
320
L
-
HD13
ILE
V
4
R
H
OH
TYR
A
320
L
-
HH2
TRP
V
5
R
H
CG
GLU
A
440
L
-
HE2
HIS
V
199
R
H
CD
GLU
A
440
L
-
HE2
HIS
V
199
R
H
OE1
GLU
A
440
L
-
HE2
HIS
V
199
R
H
OE2
GLU
A
440
L
-
HE2
HIS
V
199
R
-
CG
LEU
A
446
L
-
CE
MET
V
1
R
-
CG
LEU
A
446
L
-
HE2
MET
V
1
R
-
CG
LEU
A
446
L
-
HE3
MET
V
1
R
-
CD1
LEU
A
446
L
-
CE
MET
V
1
R
-
CD1
LEU
A
446
L
-
HE1
MET
V
1
R
-
CD1
LEU
A
446
L
-
HE2
MET
V
1
R
-
CD1
LEU
A
446
L
-
HE3
MET
V
1
R
-
CD2
LEU
A
446
L
-
CE
MET
V
1
R
-
CD2
LEU
A
446
L
-
HG3
MET
V
1
R
-
CD2
LEU
A
446
L
-
H2
MET
V
1
R
-
CD2
LEU
A
446
L
-
HE1
MET
V
1
R
-
CD2
LEU
A
446
L
-
HE2
MET
V
1
R
-
CD2
LEU
A
446
L
-
HE3
MET
V
1
R
-
C
HIS
A
448
L
-
HD21
ASN
V
196
R
-
C
HIS
A
448
L
-
HD22
ASN
V
196
R
-
CB
HIS
A
448
L
-
HD22
ASN
V
196
R
-
O
HIS
A
448
L
-
ND2
ASN
V
196
R
-
O
HIS
A
448
L
-
HD21
ASN
V
196
R
-
O
HIS
A
448
L
-
HD22
ASN
V
196
R
-
CD2
HIS
A
448
L
-
N
MET
V
1
R
-
CD2
HIS
A
448
L
-
H1
MET
V
1
R
-
CD2
HIS
A
448
L
-
H2
MET
V
1
R
-
NE2
HIS
A
448
L
-
H1
MET
V
1
R
-
C
HIS
A
449
L
-
HG23
VAL
V
198
R
-
O
HIS
A
449
L
-
CG1
VAL
V
198
R
-
O
HIS
A
449
L
-
CG2
VAL
V
198
R
-
O
HIS
A
449
L
-
HA
VAL
V
198
R
-
O
HIS
A
449
L
-
HG12
VAL
V
198
R
-
O
HIS
A
449
L
-
HG23
VAL
V
198
R
-
CE1
HIS
A
449
L
-
HB3
HIS
V
199
R
-
NE2
HIS
A
449
L
-
H
HIS
V
199
R
-
NE2
HIS
A
449
L
-
HD2
HIS
V
199
R
-
C
VAL
A
451
L
-
HG22
VAL
V
198
R
-
C
VAL
A
451
L
-
HG23
VAL
V
198
R
-
O
VAL
A
451
L
-
CG2
VAL
V
198
R
-
O
VAL
A
451
L
-
HG21
VAL
V
198
R
-
O
VAL
A
451
L
-
HG22
VAL
V
198
R
-
O
VAL
A
451
L
-
HG23
VAL
V
198
R
-
N
PRO
A
452
L
-
HG22
VAL
V
198
R
-
CA
PRO
A
452
L
-
HG22
VAL
V
198
R
-
C
PRO
A
452
L
-
HG22
VAL
V
198
R
H
N
GLU
A
453
L
-
HG22
VAL
V
198
R
H
CG
GLU
A
453
L
-
HB2
PRO
V
195
R
H
CD
GLU
A
453
L
-
HB2
PRO
V
195
R
H
OE1
GLU
A
453
L
-
HB2
PRO
V
195
R
H
OE2
GLU
A
453
L
-
HB2
PRO
V
195
R
H
CG
PHE
A
456
L
-
HD21
ASN
V
196
R
H
CD1
PHE
A
456
L
-
HD21
ASN
V
196
R
H
CD2
PHE
A
456
L
-
HD21
ASN
V
196
R
H
CE2
PHE
A
456
L
-
H1
MET
V
1
R
H
CE2
PHE
A
456
L
-
H3
MET
V
1
R
H
CE2
PHE
A
456
L
-
HD22
ASN
V
196
R
H
CZ
PHE
A
456
L
-
O
MET
V
1
R
H
CZ
PHE
A
456
L
-
H1
MET
V
1
R
H
CZ
PHE
A
456
L
-
H3
MET
V
1
R
H
CZ
PHE
A
456
L
-
HD22
ASN
V
196
R
H
CA
VAL
A
460
L
-
HG3
GLU
V
2
R
H
CB
VAL
A
460
L
-
HG3
GLU
V
2
R
H
CB
VAL
A
460
L
-
HE1
PHE
V
193
R
H
O
VAL
A
460
L
-
OE1
GLU
V
2
R
H
CG1
VAL
A
460
L
-
HG3
GLU
V
2
R
H
CG1
VAL
A
460
L
-
CE1
PHE
V
193
R
H
CG1
VAL
A
460
L
-
HE1
PHE
V
193
R
H
CG1
VAL
A
460
L
-
HZ
PHE
V
193
R
H
CG2
VAL
A
460
L
-
HA
GLU
V
2
R
H
CG2
VAL
A
460
L
-
HG3
GLU
V
2
R
H
CG2
VAL
A
460
L
-
HE1
PHE
V
193
R
H
CB
ALA
A
463
L
-
OE1
GLU
V
2
R
H
N
LEU
A
464
L
-
OE1
GLU
V
2
R
H
CG
LEU
A
464
L
-
OE1
GLU
V
2
R
-
C
GLY
A
519
L
H
NH2
ARG
V
169
R
-
C
GLY
A
519
L
H
HH21
ARG
V
169
R
-
C
GLY
A
519
L
H
HH22
ARG
V
169
R
-
O
GLY
A
519
L
H
NH2
ARG
V
169
R
-
O
GLY
A
519
L
H
HH21
ARG
V
169
R
-
O
GLY
A
519
L
H
HH22
ARG
V
169
R
-
CA
THR
A
520
L
S
HG2
GLU
V
53
R
-
CA
THR
A
520
L
H
HH21
ARG
V
169
R
-
C
THR
A
520
L
S
HG2
GLU
V
53
R
-
C
THR
A
520
L
H
HH21
ARG
V
169
R
-
CB
THR
A
520
L
S
HG2
GLU
V
53
R
-
O
THR
A
520
L
S
CG
GLU
V
53
R
-
O
THR
A
520
L
S
CD
GLU
V
53
R
-
O
THR
A
520
L
S
OE1
GLU
V
53
R
-
O
THR
A
520
L
S
HG2
GLU
V
53
R
-
O
THR
A
520
L
S
HG3
GLU
V
53
R
-
O
THR
A
520
L
H
HE
ARG
V
169
R
-
O
THR
A
520
L
H
HH21
ARG
V
169
R
-
CG2
THR
A
520
L
S
HA
GLU
V
53
R
-
CG2
THR
A
520
L
S
HG2
GLU
V
53
R
-
CG2
THR
A
520
L
-
CD
PRO
V
54
R
-
CG2
THR
A
520
L
-
HD2
PRO
V
54
R
-
CG2
THR
A
520
L
-
HD3
PRO
V
54
R
-
C
GLY
A
521
L
H
HD3
ARG
V
169
R
-
O
GLY
A
521
L
H
NE
ARG
V
169
R
-
O
GLY
A
521
L
H
HD3
ARG
V
169
R
-
N
THR
A
522
L
H
HD3
ARG
V
169
R
-
CA
THR
A
522
L
H
HD3
ARG
V
169
R
-
OG1
THR
A
522
L
H
HG2
GLU
V
173
R
-
CG
HIS
A
555
L
H
CE
LYS
V
162
R
-
CG
HIS
A
555
L
H
HE3
LYS
V
162
R
-
CD2
HIS
A
555
L
H
HD3
LYS
V
162
R
-
CD2
HIS
A
555
L
H
HE3
LYS
V
162
R
-
ND1
HIS
A
555
L
H
CE
LYS
V
162
R
-
ND1
HIS
A
555
L
H
HD3
LYS
V
162
R
-
ND1
HIS
A
555
L
H
HE2
LYS
V
162
R
-
ND1
HIS
A
555
L
H
HE3
LYS
V
162
R
-
CE1
HIS
A
555
L
-
OD1
ASN
V
159
R
-
CE1
HIS
A
555
L
-
HD22
ASN
V
159
R
-
CE1
HIS
A
555
L
H
CD
LYS
V
162
R
-
CE1
HIS
A
555
L
H
CE
LYS
V
162
R
-
CE1
HIS
A
555
L
H
HD2
LYS
V
162
R
-
CE1
HIS
A
555
L
H
HD3
LYS
V
162
R
-
CE1
HIS
A
555
L
H
HE3
LYS
V
162
R
-
NE2
HIS
A
555
L
-
CG
ASN
V
159
R
-
NE2
HIS
A
555
L
-
OD1
ASN
V
159
R
-
NE2
HIS
A
555
L
-
HD22
ASN
V
159
R
-
NE2
HIS
A
555
L
H
CD
LYS
V
162
R
-
NE2
HIS
A
555
L
H
CE
LYS
V
162
R
-
NE2
HIS
A
555
L
H
HD2
LYS
V
162
R
-
NE2
HIS
A
555
L
H
HD3
LYS
V
162
R
-
NE2
HIS
A
555
L
H
HE3
LYS
V
162