Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T39977 Target Info
Target Name Macrophage migration inhibitory factor (MIF)
Synonyms Phenylpyruvate tautomerase; MMIF; L-dopachrome tautomerase; L-dopachrome isomerase; Glycosylation-inhibiting factor; GLIF; GIF
Target Type Clinical trial Target
Gene Name MIF
Biochemical Class Intramolecular oxidoreductase
UniProt ID
MIF_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: 4-hydroxyphenylpyruvic acid Ligand Info
Structure Description Ternary Complex of Macrophage Migration Inhibitory Factor (MIF) Bound Both to 4-hydroxyphenylpyruvate and to the Allosteric Inhibitor AV1013 (R-stereoisomer) PDB:3IJJ
Method X-ray diffraction Resolution 1.25 Å Mutation No [1]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Residue
Distance (Å)
PRO1
1.994
MET2
3.573
LYS32
2.650
TYR36
3.987
HIS62
3.018
Residue
Distance (Å)
SER63
3.201
ILE64
2.745
MET101
3.337
VAL106
3.939
PHE113
3.815
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Ligand Name: Dimethylformamide Ligand Info
Structure Description Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in complex with Dimethylformamide PDB:4P0H
Method X-ray diffraction Resolution 1.93 Å Mutation No [2]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Residue
Distance (Å)
PRO1
1.464
MET2
3.446
TYR36
3.550
HIS62
3.546
Residue
Distance (Å)
SER63
4.182
ILE64
3.610
VAL106
4.404
PHE113
4.097
Ligand Name: 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE Ligand Info
Structure Description Crystal structure of macrophage migration inhibitory factor (MIF) with benzothiazole inhibitor at 1.90A resolution PDB:3L5U
Method X-ray diffraction Resolution 1.90 Å Mutation No [3]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFALE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZEC or .ZEC2 or .ZEC3 or :3ZEC;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
2.901
MET2
3.221
LYS32
3.062
TYR36
3.492
HIS62
3.619
Residue
Distance (Å)
SER63
3.146
ILE64
3.076
MET101
4.115
VAL106
3.480
PHE113
4.818
Ligand Name: Ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate Ligand Info
Structure Description MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) COMPLEXED WITH INHIBITOR. PDB:1GCZ
Method X-ray diffraction Resolution 1.90 Å Mutation No [4]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFALEHH
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YZ9 or .YZ92 or .YZ93 or :3YZ9;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.347
MET2
3.330
LYS32
2.661
TYR36
3.558
HIS62
3.220
Residue
Distance (Å)
SER63
3.114
ILE64
2.756
MET101
4.318
VAL106
3.462
PHE113
4.100
Ligand Name: 7,3',4'-trihydroxyisoflavone Ligand Info
Structure Description Crystal structure of macrophage migration inhibitory factor (MIF) with phenylchromenone inhibitor at 1.94A resolution PDB:3L5R
Method X-ray diffraction Resolution 1.94 Å Mutation No [3]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .47X or .47X2 or .47X3 or :347X;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:33 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.092
MET2
3.902
LYS32
2.950
PRO33
4.412
TYR36
3.540
HIS62
3.460
Residue
Distance (Å)
SER63
3.476
ILE64
3.042
MET101
3.920
VAL106
3.618
PHE113
3.476
Ligand Name: 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one Ligand Info
Structure Description Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a) PDB:6B1K
Method X-ray diffraction Resolution 1.17 Å Mutation No [5]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C9G or .C9G2 or .C9G3 or :3C9G;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:33 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.233
MET2
2.495
LYS32
1.997
PRO33
3.046
TYR36
3.216
HIS62
3.012
Residue
Distance (Å)
SER63
3.034
ILE64
2.199
MET101
3.420
VAL106
3.094
PHE113
3.452
Ligand Name: (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid Ligand Info
Structure Description Ternary Complex of Macrophage Migration Inhibitory Factor (MIF) Bound Both to 4-hydroxyphenylpyruvate and to the Allosteric Inhibitor AV1013 (R-stereoisomer) PDB:3IJJ
Method X-ray diffraction Resolution 1.25 Å Mutation No [1]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EN1 or .EN12 or .EN13 or :3EN1;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.294
MET2
3.463
LYS32
2.871
TYR36
2.974
HIS62
3.078
Residue
Distance (Å)
SER63
3.774
ILE64
2.974
MET101
3.750
VAL106
3.499
PHE113
4.049
Ligand Name: 2-Pyridin-3-Yl-1,3-Benzothiazin-4-One Ligand Info
Structure Description Crystal structure of Macrophage Migration Inhibitory Factor in complex with BTZO-14 PDB:5B4O
Method X-ray diffraction Resolution 1.37 Å Mutation No [6]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6DQ or .6DQ2 or .6DQ3 or :36DQ;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:65 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.093
MET2
2.985
LYS32
2.487
TYR36
3.631
HIS62
3.411
SER63
3.188
Residue
Distance (Å)
ILE64
3.130
GLY65
4.861
MET101
3.424
VAL106
3.805
PHE113
3.575
Ligand Name: N-Phenylthioformamide Ligand Info
Structure Description Macrophage Migration Inhibitory Factor (MIF) with Covalently Bound PITC PDB:6FVH
Method X-ray diffraction Resolution 1.40 Å Mutation No [7]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0FI or .0FI2 or .0FI3 or :30FI;style chemicals stick;color identity;select .A:1 or .A:2 or .A:36 or .A:37 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.310
MET2
3.416
TYR36
3.156
ILE37
4.393
HIS62
3.679
Residue
Distance (Å)
SER63
3.694
ILE64
3.775
MET101
4.172
VAL106
3.599
Ligand Name: 2-(3-Hydroxy-6-oxo-6H-xanthene-9-yl)-5-(thioxomethylamino)benzoic acid Ligand Info
Structure Description Macrophage Migration Inhibitory Factor (MIF) with Covalently Bound FITC PDB:6FVE
Method X-ray diffraction Resolution 1.41 Å Mutation No [7]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6B9 or .6B92 or .6B93 or :36B9;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:103 or .A:108 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.516
MET2
4.017
LYS32
3.692
TYR36
3.447
HIS62
4.113
Residue
Distance (Å)
SER63
4.541
ILE64
3.641
ALA103
3.614
TRP108
3.458
PHE113
3.352
Ligand Name: N-(2-Phenylethyl)thioformamide Ligand Info
Structure Description Macrophage Migration Inhibitory Factor covalently complexed with phenethylisothiocyanate PDB:4F2K
Method X-ray diffraction Resolution 1.53 Å Mutation No [8]
PDB Sequence
PMFIVNTNVP
11
RASVPDGFLS
21
ELTQQLAQAT
31
GKPPQYIAVH
41
VVPDQLMAFG
51

GSSEPCALCS
61
LHSIGKIGGA
71
QNRSYSKLLC
81
GLLAERLRIS
91
PDRVYINYYD
101

MNAANVGWNN
111
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LE2 or .LE22 or .LE23 or :3LE2;style chemicals stick;color identity;select .A:2 or .A:3 or .A:33 or .A:37 or .A:38 or .A:63 or .A:64 or .A:65 or .A:102 or .A:107 or .A:114; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO2
1.296
MET3
3.506
LYS33
3.624
TYR37
3.365
ILE38
4.122
HIS63
3.594
Residue
Distance (Å)
SER64
3.697
ILE65
3.544
MET102
4.122
VAL107
3.558
PHE114
3.967
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Ligand Name: 1-[(5s)-3-(3-Fluoro-4-Hydroxyphenyl)-4,5-Dihydro-1,2-Oxazol-5-Yl]propan-2-One Ligand Info
Structure Description 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor bound to ISO-66 and a related compound PDB:4K9G
Method X-ray diffraction Resolution 1.55 Å Mutation No [9]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1Q1 or .1Q12 or .1Q13 or :31Q1;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.606
MET2
3.875
LYS32
3.038
TYR36
3.241
HIS62
3.609
Residue
Distance (Å)
SER63
3.151
ILE64
3.295
MET101
3.977
VAL106
3.244
PHE113
3.297
Ligand Name: Phenylmethanesulfonic acid Ligand Info
Structure Description Structure of Macrophage Migration Inhibitory Factor Covalently Inhibited by PMSF Treatment PDB:3CE4
Method X-ray diffraction Resolution 1.55 Å Mutation No [10]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PMS or .PMS2 or .PMS3 or :3PMS;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.655
MET2
3.664
LYS32
3.461
TYR36
3.800
HIS62
3.592
Residue
Distance (Å)
SER63
3.384
ILE64
3.302
MET101
4.044
VAL106
3.637
PHE113
4.206
Ligand Name: N-[2-(4-Hydroxyphenyl)ethyl]thioformamide Ligand Info
Structure Description 4-(2-isothiocyanatoethyl)phenol inhibitor complexed with Macrophage Migration Inhibitory Factor PDB:4OSF
Method X-ray diffraction Resolution 1.62 Å Mutation No [11]
PDB Sequence
PMFIVNTNVP
11
RASVPDGFLS
21
ELTQQLAQAT
31
GKPPQYIAVH
41
VVPDQLMAFG
51

GSSEPCALCS
61
LHSIGKIGGA
71
QNRSYSKLLC
81
GLLAERLRIS
91
PDRVYINYYD
101

MNAANVGWNN
111
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4MT or .4MT2 or .4MT3 or :34MT;style chemicals stick;color identity;select .A:2 or .A:3 or .A:33 or .A:37 or .A:38 or .A:63 or .A:64 or .A:65 or .A:102 or .A:107 or .A:114; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO2
1.330
MET3
3.639
LYS33
3.850
TYR37
3.425
ILE38
4.446
HIS63
3.131
Residue
Distance (Å)
SER64
3.726
ILE65
3.534
MET102
3.658
VAL107
3.438
PHE114
4.122
Ligand Name: Benzaldehyde Ligand Info
Structure Description Crystal structure of Macrophage Migration Inhibitory Factor in complex with benzaldehyde PDB:4PLU
Method X-ray diffraction Resolution 1.63 Å Mutation No [2]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HBX or .HBX2 or .HBX3 or :3HBX;style chemicals stick;color identity;select .A:1 or .A:2 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.597
MET2
3.477
TYR36
4.045
HIS62
3.814
Residue
Distance (Å)
SER63
3.739
ILE64
3.681
MET101
4.325
VAL106
3.761
Ligand Name: N-(Pyridin-3-Ylmethyl)thioformamide Ligand Info
Structure Description Crystal structure of Macrophage Migration Inhibitory Factor in complex with N-(pyridin-3-ylmethyl)thioformamide PDB:4TRF
Method X-ray diffraction Resolution 1.63 Å Mutation No [2]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .35J or .35J2 or .35J3 or :335J;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.256
MET2
3.996
LYS32
3.932
TYR36
3.572
Residue
Distance (Å)
HIS62
3.937
SER63
4.015
ILE64
4.026
PHE113
3.382
Ligand Name: N-Prop-2-En-1-Ylthioformamide Ligand Info
Structure Description Allyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor PDB:3WNS
Method X-ray diffraction Resolution 1.66 Å Mutation No [11]
PDB Sequence
PMFIVNTNVP
11
RASVPDGFLS
21
ELTQQLAQAT
31
GKPPQYIAVH
41
VVPDQLMAFG
51

GSSEPCALCS
61
LHSIGKIGGA
71
QNRSYSKLLC
81
GLLAERLRIS
91
PDRVYINYYD
101

MNAANVGWNN
111
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9AI or .9AI2 or .9AI3 or :39AI;style chemicals stick;color identity;select .A:2 or .A:3 or .A:33 or .A:37 or .A:63 or .A:64 or .A:65 or .A:102 or .A:107 or .A:114; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO2
1.334
MET3
3.314
LYS33
4.760
TYR37
3.664
HIS63
3.606
Residue
Distance (Å)
SER64
4.493
ILE65
4.700
MET102
4.969
VAL107
3.447
PHE114
4.735
Ligand Name: 6-Phenylhexyl isothiocyanate Ligand Info
Structure Description (6-isothiocyanatohexyl)benzene inhibitor complexed with Macrophage Migration Inhibitory Factor PDB:4OYQ
Method X-ray diffraction Resolution 1.70 Å Mutation No [12]
PDB Sequence
PMFIVNTNVP
11
RASVPDGFLS
21
ELTQQLAQAT
31
GKPPQYIAVH
41
VVPDQLMAFG
51

GSSEPCALCS
61
LHSIGKIGGA
71
QNRSYSKLLC
81
GLLAERLRIS
91
PDRVYINYYD
101

MNAANVGWNN
111
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1X2 or .1X22 or .1X23 or :31X2;style chemicals stick;color identity;select .A:2 or .A:3 or .A:33 or .A:37 or .A:63 or .A:64 or .A:65 or .A:104 or .A:114; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO2
1.336
MET3
3.931
LYS33
4.132
TYR37
3.184
HIS63
3.927
Residue
Distance (Å)
SER64
3.986
ILE65
3.663
ALA104
4.477
PHE114
3.436
Ligand Name: 3-((2-(1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl)quinolin-5-yl)oxy)benzoic acid Ligand Info
Structure Description Crystal Structure of Macrophage Migration Inhibitory Factor (MIF) with a Biaryltriazole Inhibitor (3i-305) PDB:5HVS
Method X-ray diffraction Resolution 1.75 Å Mutation No [13]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .65V or .65V2 or .65V3 or :365V;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:33 or .A:35 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.262
MET2
3.447
LYS32
3.017
PRO33
3.694
GLN35
3.968
TYR36
3.194
Residue
Distance (Å)
HIS62
3.160
SER63
3.728
ILE64
2.967
MET101
3.211
VAL106
3.407
PHE113
3.641
Ligand Name: 3-Fluoro-4-Hydroxybenzaldehyde O-(Cyclohexylcarbonyl)oxime Ligand Info
Structure Description MIF Bound to a Fluorinated OXIM Derivative PDB:2OOW
Method X-ray diffraction Resolution 1.75 Å Mutation No [14]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OX4 or .OX42 or .OX43 or :3OX4;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:103 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
2.762
MET2
3.673
LYS32
2.860
TYR36
3.589
HIS62
3.522
SER63
3.296
Residue
Distance (Å)
ILE64
3.372
MET101
3.973
ALA103
4.175
VAL106
3.664
PHE113
4.448
Ligand Name: 7-Hydroxy-3-(4-Methoxyphenyl)-3,4-Dihydro-2h-1,3-Benzoxazin-2-One Ligand Info
Structure Description Crystal Structure of Macrophage Migration Inhibitory Factor (MIF) with a Potent Inhibitor (NVS-2) PDB:5HVT
Method X-ray diffraction Resolution 1.75 Å Mutation No [13]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NVS or .NVS2 or .NVS3 or :3NVS;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.305
MET2
3.381
LYS32
2.815
TYR36
3.288
HIS62
3.181
Residue
Distance (Å)
SER63
3.346
ILE64
3.060
MET101
3.532
VAL106
3.419
PHE113
3.549
Ligand Name: (Z)-[(Furan-2-Ylmethyl)imino]methanethiol Ligand Info
Structure Description Crystal structure of Macrophage Migration inhibitory factor in complex with furan-2-ylmethyl)imino methanethiol PDB:4PKK
Method X-ray diffraction Resolution 1.78 Å Mutation No [15]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .31E or .31E2 or .31E3 or :331E;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:37 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.392
MET2
3.509
LYS32
3.950
TYR36
3.980
ILE37
4.872
Residue
Distance (Å)
HIS62
3.519
SER63
3.254
ILE64
3.339
MET101
3.849
VAL106
3.635
Ligand Name: 2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid Ligand Info
Structure Description Macrophage Migration Inhibitory Factor in complex with a Pyrazole Inhibitor (8g) PDB:6CB5
Method X-ray diffraction Resolution 1.78 Å Mutation No [16]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EV7 or .EV72 or .EV73 or :3EV7;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:65 or .A:101 or .A:103 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
2.071
MET2
3.116
LYS32
1.890
TYR36
2.494
HIS62
2.720
SER63
2.951
Residue
Distance (Å)
ILE64
1.836
GLY65
4.892
MET101
3.069
ALA103
4.047
VAL106
3.172
PHE113
3.153
Ligand Name: 4-Hydroxybenzaldehyde O-(3,3-Dimethylbutanoyl)oxime Ligand Info
Structure Description Macrophage Migration Inhibitory Factor (MIF) Complexed with OXIM6 (an OXIM Derivative Not Containing a Ring in its R-group) PDB:2OOZ
Method X-ray diffraction Resolution 1.80 Å Mutation No [14]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OX5 or .OX52 or .OX53 or :3OX5;style chemicals stick;color identity;select .A:1 or .A:2 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
2.518
MET2
3.523
TYR36
3.308
HIS62
2.827
SER63
3.646
Residue
Distance (Å)
ILE64
3.707
MET101
3.245
VAL106
3.558
PHE113
3.896
Ligand Name: 4-Phenylpyrimidine Ligand Info
Structure Description Macrophage Migration Inhibitory Factor (MIF) complexed with Inhibitor, 4-IPP. PDB:3B9S
Method X-ray diffraction Resolution 1.80 Å Mutation No [17]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RW1 or .RW12 or .RW13 or :3RW1;style chemicals stick;color identity;select .A:1 or .A:2 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:107 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.442
MET2
3.172
TYR36
3.669
HIS62
3.729
SER63
4.672
Residue
Distance (Å)
ILE64
4.020
MET101
4.152
VAL106
2.715
GLY107
4.576
PHE113
3.749
Ligand Name: N-{4-[(R)-Methylsulfinyl]butyl}thioformamide Ligand Info
Structure Description Macrophage Migration Inhibitory Factor (MIF) with Covalently Bound L-sulforaphane PDB:3SMC
Method X-ray diffraction Resolution 1.80 Å Mutation No [18]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LE3 or .LE32 or .LE33 or :3LE3;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:33 or .A:36 or .A:62 or .A:63 or .A:64 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.342
MET2
3.664
LYS32
3.124
PRO33
4.910
TYR36
3.417
Residue
Distance (Å)
HIS62
4.039
SER63
4.131
ILE64
3.500
VAL106
4.824
PHE113
3.565
Ligand Name: 4-{4-[6-(2-Methoxyethoxy)quinolin-2-Yl]-1h-1,2,3-Triazol-1-Yl}phenol Ligand Info
Structure Description Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-190) PDB:4WRB
Method X-ray diffraction Resolution 1.81 Å Mutation No [19]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TW or .3TW2 or .3TW3 or :33TW;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:33 or .A:35 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.172
MET2
3.161
LYS32
3.008
PRO33
3.624
GLN35
4.968
TYR36
3.311
Residue
Distance (Å)
HIS62
3.690
SER63
3.701
ILE64
3.001
MET101
4.068
VAL106
3.759
PHE113
3.586
Ligand Name: 6-{[4-(Trifluoromethyl)phenyl]methyl}-2h-1,3-Benzodioxol-5-Ol Ligand Info
Structure Description Macrophage Migration Inhibitory Factor bound to Covalent Inhibitor RDR03785 PDB:5J7P
Method X-ray diffraction Resolution 1.85 Å Mutation No [20]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6H1 or .6H12 or .6H13 or :36H1;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.491
MET2
3.302
LYS32
4.158
TYR36
3.482
HIS62
3.096
Residue
Distance (Å)
SER63
3.539
ILE64
3.371
MET101
3.279
VAL106
3.134
PHE113
3.102
Ligand Name: 3-(4-Hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester Ligand Info
Structure Description Crystal Structure of Macrophage Migration Inhibitory Factor complexed with (S,R)-3-(4-hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester (ISO-1) PDB:1LJT
Method X-ray diffraction Resolution 2.00 Å Mutation No [21]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HDI or .HDI2 or .HDI3 or :3HDI;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.313
MET2
3.381
LYS32
3.092
TYR36
3.186
HIS62
3.477
Residue
Distance (Å)
SER63
3.772
ILE64
3.392
MET101
4.048
VAL106
3.765
PHE113
3.982
Ligand Name: N-Benzylthioformamide Ligand Info
Structure Description Multiple binding modes of benzyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor PDB:3WNR
Method X-ray diffraction Resolution 2.01 Å Mutation No [11]
PDB Sequence
PMFIVNTNVP
11
RASVPDGFLS
21
ELTQQLAQAT
31
GKPPQYIAVH
41
VVPDQLMAFG
51

GSSEPCALCS
61
LHSIGKIGGA
71
QNRSYSKLLC
81
GLLAERLRIS
91
PDRVYINYYD
101

MNAANVGWNN
111
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9BE or .9BE2 or .9BE3 or :39BE;style chemicals stick;color identity;select .A:2 or .A:3 or .A:33 or .A:37 or .A:63 or .A:64 or .A:65 or .A:114; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO2
1.344
MET3
3.559
LYS33
3.767
TYR37
3.258
Residue
Distance (Å)
HIS63
3.924
SER64
4.001
ILE65
3.530
PHE114
3.455
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 4-(Imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol Ligand Info
Structure Description Macrophage Migration Inhibitory Factor bound to Inhibitor K664 Derivative PDB:5J7Q
Method X-ray diffraction Resolution 2.05 Å Mutation No [20]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6H2 or .6H22 or .6H23 or :36H2;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:101 or .A:106; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
2.444
MET2
3.281
LYS32
3.203
TYR36
4.103
HIS62
3.808
SER63
3.697
Residue
Distance (Å)
ILE64
2.766
GLY65
4.980
LYS66
4.918
MET101
4.262
VAL106
3.706
Ligand Name: N-[(4-Cyanophenyl)methyl]methanethioamide Ligand Info
Structure Description Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in complex with N-[(4-cyanophenyl)methyl]methanethioamide PDB:4P01
Method X-ray diffraction Resolution 2.07 Å Mutation No [2]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1ZW or .1ZW2 or .1ZW3 or :31ZW;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.446
MET2
3.702
LYS32
3.820
TYR36
3.182
Residue
Distance (Å)
HIS62
3.876
SER63
4.004
ILE64
3.517
PHE113
3.523
Ligand Name: 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one Ligand Info
Structure Description Macrophage Migration Inhibitory Factor in complex with a Naphthyridinone Inhibitor (4a) PDB:6B1C
Method X-ray diffraction Resolution 2.16 Å Mutation No [5]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C9J or .C9J2 or .C9J3 or :3C9J;style chemicals stick;color identity;select .A:1 or .A:2 or .A:31 or .A:32 or .A:33 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.169
MET2
3.295
GLY31
4.406
LYS32
2.693
PRO33
3.742
TYR36
3.311
Residue
Distance (Å)
HIS62
3.317
SER63
3.672
ILE64
3.073
MET101
3.026
VAL106
3.465
PHE113
3.947
Ligand Name: 2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid Ligand Info
Structure Description Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (6a) PDB:6CBF
Method X-ray diffraction Resolution 2.30 Å Mutation No [16]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EWD or .EWD2 or .EWD3 or :3EWD;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:33 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
2.627
MET2
3.625
LYS32
3.229
PRO33
3.917
TYR36
3.170
HIS62
3.425
Residue
Distance (Å)
SER63
3.717
ILE64
3.251
MET101
3.781
VAL106
3.850
PHE113
3.598
Ligand Name: D-Amethopterin Ligand Info
Structure Description Crystal Structure of Macrophage Migration Inhibitory Factor bound to MTX PDB:5XEJ
Method X-ray diffraction Resolution 2.50 Å Mutation No [22]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6UV or .6UV2 or .6UV3 or :36UV;style chemicals stick;color identity;select .A:1 or .A:2 or .A:31 or .A:32 or .A:33 or .A:36 or .A:62 or .A:63 or .A:64 or .A:66 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.137
MET2
3.216
GLY31
4.172
LYS32
2.637
PRO33
3.270
TYR36
3.557
HIS62
3.651
Residue
Distance (Å)
SER63
3.508
ILE64
3.005
LYS66
3.229
MET101
4.033
VAL106
3.914
PHE113
3.574
Ligand Name: 7-(Pyridin-3-ylmethyl)quinolin-8-ol Ligand Info
Structure Description Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 707 at 1.58a resolution PDB:3JSG
Method X-ray diffraction Resolution 1.58 Å Mutation No [23]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFALEHH
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0IN or .0IN2 or .0IN3 or :30IN;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.471
MET2
3.218
LYS32
2.837
TYR36
3.662
HIS62
3.342
Residue
Distance (Å)
SER63
3.488
ILE64
2.931
MET101
3.771
VAL106
3.638
PHE113
3.498
Ligand Name: 2-(1-Methylethyl)imidazo[1,2-b]pyridazin-6-ol Ligand Info
Structure Description Crystal structure of macrophage migration inhibitory factor (MIF) with imidazopyridazinol inhibitor at 1.80A resolution PDB:3L5P
Method X-ray diffraction Resolution 1.80 Å Mutation No [3]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .428 or .4282 or .4283 or :3428;style chemicals stick;color identity;select .A:1 or .A:32 or .A:35 or .A:36 or .A:64 or .A:108 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
4.348
LYS32
4.196
GLN35
3.513
TYR36
3.331
Residue
Distance (Å)
ILE64
3.818
TRP108
3.575
PHE113
3.202
Ligand Name: 1-Methyl-2-Oxo-4-[4-(Thiophen-2-Ylcarbonyl)piperazin-1-Yl]-1,2-Dihydroquinoline-3-Carbonitrile Ligand Info
Structure Description Crystal structure of macrophage migration inhibitory factor (MIF) with thiophenepiperazinylquinolinone inhibitor at 1.86A resolution PDB:3L5T
Method X-ray diffraction Resolution 1.86 Å Mutation No [3]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .956 or .9562 or .9563 or :3956;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:35 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:108 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.123
MET2
3.679
LYS32
4.415
GLN35
4.317
TYR36
3.302
HIS62
3.839
Residue
Distance (Å)
SER63
3.473
ILE64
2.975
MET101
4.076
VAL106
3.861
TRP108
3.299
PHE113
3.231
Ligand Name: 5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H)-one Ligand Info
Structure Description Crystal structure of macrophage migration inhibitory factor (MIF) with imidazopyrimidinylphenyl inhibitor at 1.86A resolution PDB:3L5S
Method X-ray diffraction Resolution 1.86 Å Mutation No [3]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .88X or .88X2 or .88X3 or :388X;style chemicals stick;color identity;select .A:1 or .A:32 or .A:35 or .A:36 or .A:64 or .A:108 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.858
LYS32
3.694
GLN35
4.024
TYR36
3.360
Residue
Distance (Å)
ILE64
3.846
TRP108
3.515
PHE113
3.334
Ligand Name: 7-(Pyridin-2-ylmethyl)quinolin-8-ol Ligand Info
Structure Description Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 708 at 1.86a resolution PDB:3JTU
Method X-ray diffraction Resolution 1.86 Å Mutation No [23]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFALEHH
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZIN or .ZIN2 or .ZIN3 or :3ZIN;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.470
MET2
3.478
LYS32
2.917
TYR36
3.410
HIS62
3.431
Residue
Distance (Å)
SER63
3.288
ILE64
3.074
MET101
3.991
VAL106
3.713
PHE113
3.641
Ligand Name: 7-(2-Fluorobenzyl)quinolin-8-ol Ligand Info
Structure Description Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 638 at 1.93a resolution PDB:3JSF
Method X-ray diffraction Resolution 1.93 Å Mutation No [23]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFAL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XV1 or .XV12 or .XV13 or :3XV1;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
1.472
MET2
3.477
LYS32
2.796
TYR36
3.506
HIS62
3.756
Residue
Distance (Å)
SER63
3.085
ILE64
2.947
MET101
4.392
VAL106
3.799
PHE113
3.408
Ligand Name: (4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one Ligand Info
Structure Description 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor bound to ISO-66 and a related compound PDB:4K9G
Method X-ray diffraction Resolution 1.55 Å Mutation No [9]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1Q2 or .1Q22 or .1Q23 or :31Q2;style chemicals stick;color identity;select .A:1 or .A:2 or .A:32 or .A:36 or .A:62 or .A:63 or .A:64 or .A:101 or .A:106 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO1
3.421
MET2
3.118
LYS32
3.323
TYR36
2.945
HIS62
3.363
Residue
Distance (Å)
SER63
3.340
ILE64
3.465
MET101
3.509
VAL106
3.743
PHE113
3.572
Ligand Name: 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid) Ligand Info
Structure Description Chicago Sky Blue 6B, A Novel Inhibitor for Macrophage Migration Inhibitory Factor PDB:3U18
Method X-ray diffraction Resolution 1.90 Å Mutation No [24]
PDB Sequence
PMFIVNTNVP
10
RASVPDGFLS
20
ELTQQLAQAT
30
GKPPQYIAVH
40
VVPDQLMAFG
50

GSSEPCALCS
60
LHSIGKIGGA
70
QNRSYSKLLC
80
GLLAERLRIS
90
PDRVYINYYD
100

MNAANVGWNN
110
STFA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y0X or .Y0X2 or .Y0X3 or :3Y0X;style chemicals stick;color identity;select .A:32 or .A:36 or .A:64 or .A:65 or .A:66 or .A:101 or .A:103 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS32
3.110
TYR36
3.337
ILE64
3.501
GLY65
3.523
LYS66
3.498
MET101
4.685
ALA103
3.743
Residue
Distance (Å)
TRP108
3.210
ASN109
3.088
ASN110
3.075
SER111
3.699
THR112
3.324
PHE113
3.360
References  Top
REF 1 Allosteric inhibition of macrophage migration inhibitory factor revealed by ibudilast. Proc Natl Acad Sci U S A. 2010 Jun 22;107(25):11313-8.
REF 2 An Analysis of MIF Structural Features that Control Functional Activation of CD74. Chem Biol. 2015 Sep 17;22(9):1197-205.
REF 3 Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site. Bioorg Med Chem Lett. 2010 Mar 15;20(6):1821-4.
REF 4 Coumarin and chromen-4-one analogues as tautomerase inhibitors of macrophage migration inhibitory factor: discovery and X-ray crystallography. J Med Chem. 2001 Feb 15;44(4):540-7.
REF 5 Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett. 2017 Nov 14;8(12):1287-1291.
REF 6 BTZO-1, a cardioprotective agent, reveals that macrophage migration inhibitory factor regulates ARE-mediated gene expression. Chem Biol. 2010 Dec 22;17(12):1282-94.
REF 7 Structural Study of the Complex Formed by Ceruloplasmin and Macrophage Migration Inhibitory Factor. Biochemistry (Mosc). 2018 Jun;83(6):701-707.
REF 8 Macrophage migration inhibitory factor covalently complexed with phenethyl isothiocyanate. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Sep 1;68(Pt 9):999-1002.
REF 9 ISO-66, a novel inhibitor of macrophage migration, shows efficacy in melanoma and colon cancer models. Int J Oncol. 2014 Oct;45(4):1457-68.
REF 10 Structural and kinetic analyses of macrophage migration inhibitory factor active site interactions. Biochemistry. 2009 Jan 13;48(1):132-9.
REF 11 Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor. Eur J Med Chem. 2015 Mar 26;93:501-10.
REF 12 To be published
REF 13 A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors. J Am Chem Soc. 2016 Jul 13;138(27):8630-8.
REF 14 Alternative chemical modifications reverse the binding orientation of a pharmacophore scaffold in the active site of macrophage migration inhibitory factor. J Biol Chem. 2007 Aug 10;282(32):23089-95.
REF 15 Crystal structure of Macrophage Migration inhibitory factor with a covalent inhibitor
REF 16 Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem. 2018 Jun 6;13(11):1092-1097.
REF 17 A novel, macrophage migration inhibitory factor suicide substrate inhibits motility and growth of lung cancer cells. Cancer Res. 2008 Sep 15;68(18):7253-7.
REF 18 Structural interactions dictate the kinetics of macrophage migration inhibitory factor inhibition by different cancer-preventive isothiocyanates. Biochemistry. 2012 Sep 25;51(38):7506-14.
REF 19 Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor. J Am Chem Soc. 2015 Mar 4;137(8):2996-3003.
REF 20 Irregularities in enzyme assays: The case of macrophage migration inhibitory factor. Bioorg Med Chem Lett. 2016 Jun 15;26(12):2764-2767.
REF 21 The tautomerase active site of macrophage migration inhibitory factor is a potential target for discovery of novel anti-inflammatory agents. J Biol Chem. 2002 Jul 12;277(28):24976-82.
REF 22 Structure of macrophage migration inhibitory factor in complex with methotrexate. Acta Crystallogr D Struct Biol. 2021 Mar 1;77(Pt 3):293-299.
REF 23 Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6717-20.
REF 24 A novel allosteric inhibitor of macrophage migration inhibitory factor (MIF). J Biol Chem. 2012 Aug 31;287(36):30653-63.

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