Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T07217 Target Info
Target Name Fatty acid-binding protein 4 (FABP4)
Synonyms Fatty acid-binding protein, adipocyte; Adipocyte-type fatty acid-binding protein; Adipocyte lipid-binding protein; Adipocyte fatty-acid-binding protein; Adipocyte fatty binding protein; ALBP; AFABP; A-FABP
Target Type Patented-recorded Target
Gene Name FABP4
Biochemical Class Fatty acid binding protein
UniProt ID
FABP4_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Ibuprofen Ligand Info
Structure Description Human adipocyte lipid-binding protein FABP4 in complex with (S)-ibuprofen PDB:3P6H
Method X-ray diffraction Resolution 1.15 Å Mutation No [1]
PDB Sequence
QQMGRGSMCD
2
AFVGTWKLVS
12
SENFDDYMKE
22
VGVGFATRKV
32
AGMAKPNMII
42

SVNGDVITIK
52
SESTFKNTEI
62
SFILGQEFDE
72
VTADDRKVKS
82
TITLDGGVLV
92

HVQKWDGKST
102
TIKRKREDDK
112
LVVECVMKGV
122
TSTRVYERA
Residue
Distance (Å)
LEU10
4.880
PHE16
3.859
TYR19
4.232
MET20
3.731
VAL25
4.258
ALA33
4.050
SER53
4.915
PHE57
4.491
THR74
4.781
Residue
Distance (Å)
ALA75
4.280
ASP76
3.524
ARG78
4.050
ILE104
3.842
ARG106
4.057
VAL115
3.771
CYS117
4.021
ARG126
2.708
TYR128
2.656
Ligand Name: BMS309403 Ligand Info
Structure Description Crystal structure of human adipocyte fatty acid binding protein in complex with ((2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-3-biphenylyl)oxy)acetic acid PDB:2NNQ
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
CDAFVGTWKL
10
VSSENFDDYM
20
KEVGVGFATR
30
KVAGMAKPNM
40
IISVNGDVIT
50

IKSESTFKNT
60
EISFILGQEF
70
DEVTADDRKV
80
KSTITLDGGV
90
LVHVQKWDGK
100

STTIKRKRED
110
DKLVVECVMK
120
GVTSTRVYER
130
A
Residue
Distance (Å)
LEU10
4.761
PHE16
3.793
TYR19
4.617
MET20
4.005
VAL25
4.390
ALA33
3.135
ALA36
3.685
PRO38
3.609
ASN39
4.284
MET40
3.998
ILE51
3.632
LYS52
4.809
SER53
3.138
SER55
3.727
PHE57
3.821
Residue
Distance (Å)
THR60
4.206
GLU61
4.509
ILE62
3.854
GLU72
4.329
ALA75
3.529
ASP76
3.518
ARG78
3.898
HIS93
4.210
GLN95
4.011
ILE104
3.739
ARG106
3.168
VAL115
3.554
CYS117
3.466
ARG126
2.767
TYR128
2.591
Ligand Name: 4-Carbazol-9-yl-butyric acid Ligand Info
Structure Description Crystal structure of human adipocyte fatty acid binding protein in complex with a carboxylic acid ligand PDB:1TOW
Method X-ray diffraction Resolution 2.00 Å Mutation No [3]
PDB Sequence
CDAFVGTWKL
10
VSSENFDDYM
20
KEVGVGFATR
30
KVAGMAKPNM
40
IISVNGDVIT
50

IKSESTFKNT
60
EISFILGQEF
70
DEVTADDRKV
80
KSTITLDGGV
90
LVHVQKWDGK
100

STTIKRKRED
110
DKLVVECVMK
120
GVTSTRVYER
130
A
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRZ or .CRZ2 or .CRZ3 or :3CRZ;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.519
TYR19
4.506
MET20
3.856
VAL25
4.257
ALA33
4.103
ALA36
4.434
PRO38
3.686
SER53
3.866
SER55
4.802
PHE57
3.764
Residue
Distance (Å)
ALA75
3.857
ASP76
3.499
ARG78
3.661
ILE104
3.962
ARG106
4.436
VAL115
4.089
CYS117
3.839
ARG126
2.651
TYR128
2.743
Ligand Name: diphenylamine-2-carboxylic acid Ligand Info
Structure Description Crystal structure of human FABP4 in complex with a novel inhibitor PDB:6LJW
Method X-ray diffraction Resolution 1.40 Å Mutation No [4]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EHO or .EHO2 or .EHO3 or :3EHO;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:60 or .A:75 or .A:76 or .A:78 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.805
TYR19
4.096
MET20
3.590
VAL23
4.737
VAL25
3.754
ALA33
3.452
ALA36
3.781
PRO38
3.527
Residue
Distance (Å)
SER53
2.846
SER55
3.972
PHE57
3.918
THR60
3.375
ALA75
3.643
ASP76
3.449
ARG78
3.338
ARG126
4.047
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid Ligand Info
Structure Description N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors PDB:3FR4
Method X-ray diffraction Resolution 2.16 Å Mutation No [5]
PDB Sequence
CDAFVGTWKL
10
VSSENFDDYM
20
KEVGVGFATR
30
KVAGMAKPNM
40
IISVNGDVIT
50

IKSESTFKNT
60
EISFILGQEF
70
DEVTADDRKV
80
KSTITLDGGV
90
LVHVQKWDGK
100

STTIKRKRED
110
DKLVVECVMK
120
GVTSTRVYER
130
A
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F8A or .F8A2 or .F8A3 or :3F8A;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:58 or .A:59 or .A:60 or .A:75 or .A:76 or .A:78 or .A:104 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.939
PHE16
3.333
TYR19
4.084
MET20
4.378
VAL25
4.138
ALA33
3.286
ALA36
2.952
PRO38
3.155
SER53
3.659
SER55
3.076
PHE57
3.113
Residue
Distance (Å)
LYS58
3.591
ASN59
4.966
THR60
3.546
ALA75
3.704
ASP76
3.404
ARG78
3.656
ILE104
3.843
VAL115
4.407
CYS117
3.512
ARG126
2.336
TYR128
2.506
Ligand Name: 6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid Ligand Info
Structure Description FABP4 in complex with 6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid PDB:5HZ6
Method X-ray diffraction Resolution 1.14 Å Mutation No [6]
PDB Sequence
AGAFVGTWKL
11
VSSENFDDYM
21
KEVGVGFATR
31
KVAGMAKPNM
41
IISVNGDVIT
51

IKSESTFKNT
61
EISFILGQEF
71
DEVTADDRKV
81
KSTITLDGGV
91
LVHVQKWDGK
101

STTIKRKRED
111
DKLVVECVMK
121
GVTSTRVYER
131
A
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .65Y or .65Y2 or .65Y3 or :365Y;style chemicals stick;color identity;select .A:17 or .A:20 or .A:21 or .A:26 or .A:30 or .A:34 or .A:37 or .A:39 or .A:54 or .A:55 or .A:56 or .A:58 or .A:59 or .A:60 or .A:61 or .A:76 or .A:77 or .A:79 or .A:96 or .A:105 or .A:107 or .A:116 or .A:118 or .A:127 or .A:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE17
3.730
TYR20
4.407
MET21
3.696
VAL26
3.842
THR30
3.669
ALA34
3.579
ALA37
3.823
PRO39
3.675
SER54
3.782
GLU55
3.842
SER56
3.397
PHE58
3.628
LYS59
3.226
Residue
Distance (Å)
ASN60
4.111
THR61
3.673
ALA76
3.740
ASP77
3.421
ARG79
3.765
GLN96
4.797
ILE105
3.821
ARG107
3.676
VAL116
4.691
CYS118
3.420
ARG127
3.159
TYR129
3.748
Ligand Name: 6-Chloranyl-4-Phenyl-2-Piperidin-1-Yl-Quinoline-3-Carboxylic Acid Ligand Info
Structure Description human FABP4 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid at 1.29A PDB:5EDC
Method X-ray diffraction Resolution 1.29 Å Mutation No [7]
PDB Sequence
AMCDAFVGTW
8
KLVSSENFDD
18
YMKEVGVGFA
28
TRKVAGMAKP
38
NMIISVNGDV
48

ITIKSESTFK
58
NTEISFILGQ
68
EFDEVTADDR
78
KVKSTITLDG
88
GVLVHVQKWD
98

GKSTTIKRKR
108
EDDKLVVECV
118
MKGVTSTRVY
128
ERA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5M7 or .5M72 or .5M73 or :35M7;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:25 or .A:29 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:58 or .A:60 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.419
TYR19
4.216
MET20
3.722
VAL25
4.091
THR29
3.656
ALA33
3.479
ALA36
3.630
PRO38
3.819
SER53
2.756
SER55
3.272
PHE57
3.737
Residue
Distance (Å)
LYS58
3.914
THR60
4.669
ALA75
3.667
ASP76
3.427
ARG78
3.990
ILE104
3.683
ARG106
4.538
VAL115
3.893
CYS117
2.950
ARG126
3.926
TYR128
3.696
Ligand Name: 2-[(2-Oxo-2-piperidin-1-ylethyl)thio]-6-(trifluoromethyl)pyrimidin-4(1H)-one Ligand Info
Structure Description Crystal structure of human adipocyte fatty acid binding protein in complex with a non-covalent ligand PDB:1TOU
Method X-ray diffraction Resolution 2.00 Å Mutation No [8]
PDB Sequence
CDAFVGTWKL
10
VSSENFDDYM
20
KEVGVGFATR
30
KVAGMAKPNM
40
IISVNGDVIT
50

IKSESTFKNT
60
EISFILGQEF
70
DEVTADDRKV
80
KSTITLDGGV
90
LVHVQKWDGK
100

STTIKRKRED
110
DKLVVECVMK
120
GVTSTRVYER
130
A
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B1V or .B1V2 or .B1V3 or :3B1V;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:38 or .A:53 or .A:57 or .A:74 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.759
PHE16
3.674
TYR19
3.514
MET20
3.676
VAL23
4.957
VAL25
3.837
ALA33
3.623
PRO38
4.228
SER53
4.119
PHE57
3.540
Residue
Distance (Å)
THR74
4.687
ALA75
3.664
ASP76
3.305
ARG78
3.490
ILE104
3.359
ARG106
4.649
VAL115
4.035
CYS117
3.200
ARG126
2.667
TYR128
2.689
Ligand Name: 5-(3-Carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid Ligand Info
Structure Description N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors PDB:3FR5
Method X-ray diffraction Resolution 2.20 Å Mutation No [5]
PDB Sequence
CDAFVGTWKL
10
VSSENFDDYM
20
KEVGVGFATR
30
KVAGMAKPNM
40
IISVNGDVIT
50

IKSESTFKNT
60
EISFILGQEF
70
DEVTADDRKV
80
KSTITLDGGV
90
LVHVQKWDGK
100

STTIKRKRED
110
DKLVVECVMK
120
GVTSTRVYER
130
A
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I4A or .I4A2 or .I4A3 or :3I4A;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:36 or .A:38 or .A:40 or .A:53 or .A:54 or .A:55 or .A:57 or .A:58 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.645
TYR19
3.575
MET20
4.203
VAL25
4.529
ALA33
3.615
ALA36
3.676
PRO38
3.665
MET40
4.954
SER53
2.981
GLU54
4.217
SER55
2.297
Residue
Distance (Å)
PHE57
3.110
LYS58
3.116
ALA75
3.824
ASP76
3.071
ARG78
3.488
ILE104
3.865
ARG106
3.748
VAL115
3.602
CYS117
2.866
ARG126
3.072
TYR128
2.855
Ligand Name: 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid Ligand Info
Structure Description N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors PDB:3FR2
Method X-ray diffraction Resolution 2.20 Å Mutation No [5]
PDB Sequence
CDAFVGTWKL
10
VSSENFDDYM
20
KEVGVGFATR
30
KVAGMAKPNM
40
IISVNGDVIT
50

IKSESTFKNT
60
EISFILGQEF
70
DEVTADDRKV
80
KSTITLDGGV
90
LVHVQKWDGK
100

STTIKRKRED
110
DKLVVECVMK
120
GVTSTRVYER
130
A
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8CA or .8CA2 or .8CA3 or :38CA;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:36 or .A:38 or .A:40 or .A:53 or .A:55 or .A:57 or .A:58 or .A:60 or .A:75 or .A:76 or .A:78 or .A:104 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.881
PHE16
3.380
TYR19
4.086
MET20
4.299
VAL25
4.372
ALA33
4.190
ALA36
4.660
PRO38
3.553
MET40
3.954
SER53
3.822
SER55
3.260
Residue
Distance (Å)
PHE57
3.917
LYS58
3.512
THR60
3.785
ALA75
3.726
ASP76
3.237
ARG78
3.683
ILE104
3.960
VAL115
4.295
CYS117
3.566
ARG126
2.506
TYR128
2.516
Ligand Name: 6-Chloranyl-2-Methyl-4-Phenyl-Quinoline-3-Carboxylic Acid Ligand Info
Structure Description human fatty acid binding protein 4 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid at 1.18A PDB:5EDB
Method X-ray diffraction Resolution 1.18 Å Mutation No [7]
PDB Sequence
SHMCDAFVGT
8
WKLVSSENFD
18
DYMKEVGVGF
28
ATRKVAGMAK
38
PNMIISVNGD
48

VITIKSESTF
58
KNTEISFILG
68
QEFDEVTADD
78
RKVKSTITLD
88
GGVLVHVQKW
98

DGKSTTIKRK
108
REDDKLVVEC
118
VMKGVTSTRV
128
YERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5M8 or .5M82 or .5M83 or :35M8;style chemicals stick;color identity;select .A:17 or .A:20 or .A:21 or .A:26 or .A:30 or .A:34 or .A:37 or .A:39 or .A:54 or .A:56 or .A:58 or .A:59 or .A:76 or .A:77 or .A:79 or .A:105 or .A:107 or .A:118 or .A:127 or .A:129; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE17
3.680
TYR20
4.487
MET21
3.699
VAL26
3.996
THR30
3.697
ALA34
3.576
ALA37
3.749
PRO39
3.922
SER54
4.104
SER56
3.505
Residue
Distance (Å)
PHE58
3.838
LYS59
4.338
ALA76
3.693
ASP77
3.342
ARG79
3.827
ILE105
3.950
ARG107
4.605
CYS118
4.349
ARG127
3.016
TYR129
3.725
Ligand Name: 6,8-Dichloro-4-Phenyl-2-(Piperidin-1-Yl)quinoline-3-Carboxylic Acid Ligand Info
Structure Description FABP4_3 in complex with 6,8-Dichloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid PDB:5HZ8
Method X-ray diffraction Resolution 1.12 Å Mutation No [6]
PDB Sequence
GSHMCDAFVG
7
TWKLVSSENF
17
DDYMKELGVG
27
FATRKVAGMA
37
KPNTIISVNG
47

DVITLKTEST
57
FKNTEISFIL
67
GQEFDEVTAD
77
DRKVKSTITL
87
DGGVLVHVQK
97

WDGKSTTLKR
107
KREDDKLVLE
117
LVMKGVTCTR
127
VYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .65Z or .65Z2 or .65Z3 or :365Z;style chemicals stick;color identity;select .A:17 or .A:20 or .A:21 or .A:24 or .A:26 or .A:30 or .A:34 or .A:37 or .A:39 or .A:54 or .A:56 or .A:58 or .A:59 or .A:76 or .A:77 or .A:79 or .A:105 or .A:107 or .A:116 or .A:118 or .A:127 or .A:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE17
3.884
TYR20
3.766
MET21
3.825
LEU24
3.450
VAL26
4.147
THR30
3.513
ALA34
3.491
ALA37
3.766
PRO39
3.777
THR54
3.827
SER56
3.242
Residue
Distance (Å)
PHE58
3.770
LYS59
3.865
ALA76
3.582
ASP77
3.719
ARG79
3.558
LEU105
3.927
ARG107
3.530
LEU116
3.553
LEU118
3.630
ARG127
2.883
TYR129
3.459
Ligand Name: 3-(4-Methoxy-3-methylphenyl)propanoic acid Ligand Info
Structure Description Human adipocyte lipid-binding protein FABP4 in complex with 3-(4-methoxy-3-methylphenyl) propionic acid PDB:3P6D
Method X-ray diffraction Resolution 1.06 Å Mutation No [1]
PDB Sequence
QQMGRGSMCD
2
AFVGTWKLVS
12
SENFDDYMKE
22
VGVGFATRKV
32
AGMAKPNMII
42

SVNGDVITIK
52
SESTFKNTEI
62
SFILGQEFDE
72
VTADDRKVKS
82
TITLDGGVLV
92

HVQKWDGKST
102
TIKRKREDDK
112
LVVECVMKGV
122
TSTRVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZGB or .ZGB2 or .ZGB3 or :3ZGB;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:57 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.953
PHE16
3.623
TYR19
3.789
MET20
3.791
VAL23
3.839
VAL25
3.608
ALA33
3.938
PHE57
3.705
ALA75
3.815
Residue
Distance (Å)
ASP76
3.363
ARG78
3.567
ILE104
4.584
ARG106
4.539
VAL115
4.511
CYS117
4.425
ARG126
2.750
TYR128
2.605
Ligand Name: 3-(4-Methoxyphenyl)propanoic acid Ligand Info
Structure Description Human adipocyte lipid-binding protein FABP4 in complex with 3-(4-methoxyphenyl) propionic acid PDB:3P6E
Method X-ray diffraction Resolution 1.08 Å Mutation No [1]
PDB Sequence
QQMGRGSMCD
2
AFVGTWKLVS
12
SENFDDYMKE
22
VGVGFATRKV
32
AGMAKPNMII
42

SVNGDVITIK
52
SESTFKNTEI
62
SFILGQEFDE
72
VTADDRKVKS
82
TITLDGGVLV
92

HVQKWDGKST
102
TIKRKREDDK
112
LVVECVMKGV
122
TSTRVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZGC or .ZGC2 or .ZGC3 or :3ZGC;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:33 or .A:57 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.957
PHE16
3.717
TYR19
4.705
MET20
3.645
ALA33
3.830
PHE57
4.195
ALA75
3.419
ASP76
4.262
Residue
Distance (Å)
ARG78
4.895
ILE104
4.048
ARG106
4.560
VAL115
3.897
CYS117
3.609
ARG126
2.787
TYR128
2.521
Ligand Name: (R)-(-)-Ibuprofen Ligand Info
Structure Description Human adipocyte lipid-binding protein FABP4 in complex with (R)-ibuprofen PDB:3P6G
Method X-ray diffraction Resolution 1.20 Å Mutation No [1]
PDB Sequence
QQMGRGSMCD
2
AFVGTWKLVS
12
SENFDDYMKE
22
VGVGFATRKV
32
AGMAKPNMII
42

SVNGDVITIK
52
SESTFKNTEI
62
SFILGQEFDE
72
VTADDRKVKS
82
TITLDGGVLV
92

HVQKWDGKST
102
TIKRKREDDK
112
LVVECVMKGV
122
TSTRVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZP or .IZP2 or .IZP3 or :3IZP;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:38 or .A:53 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.857
TYR19
3.994
MET20
3.901
VAL23
4.258
VAL25
3.777
ALA33
4.796
PRO38
3.853
SER53
4.919
ALA75
4.782
Residue
Distance (Å)
ASP76
3.877
ARG78
3.659
ILE104
3.019
ARG106
3.730
VAL115
3.929
CYS117
3.943
ARG126
2.800
TYR128
2.705
Ligand Name: (S)-3-Phenylbutyric acid Ligand Info
Structure Description Human adipocyte lipid-binding protein FABP4 in complex with (S)-3-phenyl butyric acid PDB:3P6F
Method X-ray diffraction Resolution 1.20 Å Mutation No [1]
PDB Sequence
QQMGRGSMCD
2
AFVGTWKLVS
12
SENFDDYMKE
22
VGVGFATRKV
32
AGMAKPNMII
42

SVNGDVITIK
52
SESTFKNTEI
62
SFILGQEFDE
72
VTADDRKVKS
82
TITLDGGVLV
92

HVQKWDGKST
102
TIKRKREDDK
112
LVVECVMKGV
122
TSTRVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FBZ or .FBZ2 or .FBZ3 or :3FBZ;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:38 or .A:74 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.254
TYR19
3.593
MET20
4.339
PRO38
4.948
THR74
4.733
ALA75
4.145
ASP76
3.394
Residue
Distance (Å)
ARG78
3.824
ILE104
3.703
ARG106
4.101
VAL115
4.607
CYS117
4.349
ARG126
2.650
TYR128
2.681
Ligand Name: 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid Ligand Info
Structure Description Human adipocyte lipid-binding protein FABP4 in complex with fluorescein PDB:6AYL
Method X-ray diffraction Resolution 1.86 Å Mutation No [9]
PDB Sequence
SMCDAFVGTW
8
KLVSSENFDD
18
YMKEVGVGFA
28
TRKVAGMAKP
38
NMIISVNGDV
48

ITIKSESTFK
58
NTEISFILGQ
68
EFDEVTADDR
78
KVKSTITLDG
88
GVLVHVQKWD
98

GKSTTIKRKR
108
EDDKLVVECV
118
MKGVTSTRVY
128
ERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FLU or .FLU2 or .FLU3 or :3FLU;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:29 or .A:32 or .A:33 or .A:36 or .A:38 or .A:40 or .A:51 or .A:53 or .A:55 or .A:57 or .A:58 or .A:60 or .A:62 or .A:72 or .A:73 or .A:74 or .A:75 or .A:76 or .A:78 or .A:93 or .A:95 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.643
TYR19
3.974
MET20
3.737
VAL23
3.799
VAL25
3.499
THR29
4.506
VAL32
4.801
ALA33
3.473
ALA36
3.338
PRO38
3.498
MET40
3.404
ILE51
3.718
SER53
3.317
SER55
3.848
PHE57
4.497
LYS58
3.628
Residue
Distance (Å)
THR60
3.546
ILE62
3.395
GLU72
2.646
VAL73
4.210
THR74
3.497
ALA75
2.777
ASP76
4.826
ARG78
3.160
HIS93
4.345
GLN95
3.801
ILE104
3.630
ARG106
2.764
VAL115
4.147
CYS117
3.221
ARG126
2.717
TYR128
2.884
Ligand Name: 2-[[3-Chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid Ligand Info
Structure Description Crystal structure of human FABP4 in complex with a novel inhibitor PDB:6LJV
Method X-ray diffraction Resolution 1.40 Å Mutation No [4]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EHC or .EHC2 or .EHC3 or :3EHC;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:25 or .A:29 or .A:33 or .A:36 or .A:38 or .A:53 or .A:54 or .A:55 or .A:57 or .A:58 or .A:60 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.999
PHE16
3.361
TYR19
4.096
MET20
4.201
VAL25
4.659
THR29
4.696
ALA33
3.564
ALA36
3.995
PRO38
3.650
SER53
3.840
GLU54
4.535
SER55
2.788
Residue
Distance (Å)
PHE57
3.509
LYS58
3.539
THR60
4.331
ALA75
3.355
ASP76
3.479
ARG78
3.958
ILE104
3.468
ARG106
3.177
VAL115
3.650
CYS117
4.478
ARG126
2.901
TYR128
2.621
Ligand Name: 2-[(3-Chloranyl-2-phenyl-phenyl)amino]benzoic acid Ligand Info
Structure Description Crystal structure of human FABP4 in complex with a novel inhibitor PDB:6LJT
Method X-ray diffraction Resolution 1.45 Å Mutation No [4]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EH6 or .EH62 or .EH63 or :3EH6;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:25 or .A:29 or .A:33 or .A:36 or .A:38 or .A:40 or .A:53 or .A:55 or .A:57 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.699
PHE16
3.581
TYR19
4.179
MET20
4.135
VAL25
4.809
THR29
4.722
ALA33
3.371
ALA36
3.944
PRO38
3.773
MET40
4.468
SER53
4.176
Residue
Distance (Å)
SER55
3.914
PHE57
3.618
ALA75
3.463
ASP76
3.517
ARG78
3.840
ILE104
3.869
ARG106
3.222
VAL115
3.837
CYS117
4.701
ARG126
2.820
TYR128
2.580
Ligand Name: 2-[[3-Chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid Ligand Info
Structure Description Crystal structure of human FABP4 in complex with a novel inhibitor PDB:6LJU
Method X-ray diffraction Resolution 1.50 Å Mutation No [4]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EHU or .EHU2 or .EHU3 or :3EHU;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:29 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.721
PHE16
3.583
TYR19
4.038
MET20
4.032
VAL23
3.676
VAL25
3.522
THR29
5.000
ALA33
3.481
ALA36
4.012
PRO38
3.863
SER53
4.251
Residue
Distance (Å)
SER55
3.799
PHE57
3.781
ALA75
3.313
ASP76
3.142
ARG78
3.220
ILE104
3.664
ARG106
3.133
VAL115
3.701
ARG126
2.770
TYR128
2.597
Ligand Name: 2,4,6-Triisopropylbenzenesulfonic acid Ligand Info
Structure Description Crystal structure of FABP4 in complex with novel inhibitor PDB:4NNS
Method X-ray diffraction Resolution 1.53 Å Mutation No [10]
PDB Sequence
SHMCDAFVGT
7
WKLVSSENFD
17
DYMKEVGVGF
27
ATRKVAGMAK
37
PNMIISVNGD
47

VITIKSESTF
57
KNTEISFILG
67
QEFDEVTADD
77
RKVKSTITLD
87
GGVLVHVQKW
97

DGKSTTIKRK
107
REDDKLVVEC
117
VMKGVTSTRV
127
YERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .75D or .75D2 or .75D3 or :375D;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:58 or .A:60 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.842
TYR19
4.100
MET20
3.675
VAL23
4.989
VAL25
4.459
ALA33
3.763
ALA36
4.142
PRO38
3.463
SER53
2.772
SER55
4.818
PHE57
3.818
Residue
Distance (Å)
LYS58
4.753
THR60
4.881
ALA75
3.623
ASP76
3.624
ARG78
3.675
ILE104
3.933
ARG106
3.963
CYS117
3.499
ARG126
2.954
TYR128
3.378
Ligand Name: 2,4,6-Triisopropylbenzoic acid Ligand Info
Structure Description Crystal structure of FABP4 in complex with novel inhibitor PDB:4NNT
Method X-ray diffraction Resolution 1.53 Å Mutation No [11]
PDB Sequence
SHMCDAFVGT
7
WKLVSSENFD
17
DYMKEVGVGF
27
ATRKVAGMAK
37
PNMIISVNGD
47

VITIKSESTF
57
KNTEISFILG
67
QEFDEVTADD
77
RKVKSTITLD
87
GGVLVHVQKW
97

DGKSTTIKRK
107
REDDKLVVEC
117
VMKGVTSTRV
127
YERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .76D or .76D2 or .76D3 or :376D;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:58 or .A:60 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.764
TYR19
3.983
MET20
3.685
VAL25
4.570
ALA33
3.669
ALA36
3.958
PRO38
3.839
SER53
2.786
SER55
4.455
PHE57
3.716
LYS58
4.551
Residue
Distance (Å)
THR60
4.780
ALA75
3.562
ASP76
3.743
ARG78
3.876
ILE104
3.774
ARG106
3.914
VAL115
4.579
CYS117
3.510
ARG126
3.084
TYR128
3.459
Ligand Name: 2-Fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid Ligand Info
Structure Description Crystal structure of human FABP4 complexed with ligand 2-fluoro-5-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid PDB:5Y0F
Method X-ray diffraction Resolution 1.54 Å Mutation No [12]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8JO or .8JO2 or .8JO3 or :38JO;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:36 or .A:38 or .A:40 or .A:57 or .A:72 or .A:74 or .A:75 or .A:76 or .A:78 or .A:95 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.699
TYR19
4.334
MET20
3.478
VAL23
4.898
VAL25
4.049
ALA33
3.535
ALA36
4.353
PRO38
4.579
MET40
3.846
PHE57
3.784
GLU72
4.391
Residue
Distance (Å)
THR74
3.611
ALA75
3.587
ASP76
3.345
ARG78
3.192
GLN95
3.316
ILE104
3.464
ARG106
4.560
VAL115
3.126
CYS117
3.581
ARG126
2.903
TYR128
2.621
Ligand Name: 4-Fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid Ligand Info
Structure Description Crystal structure of human FABP4 complexed with ligand 4-Fluoro-3-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid PDB:5Y0G
Method X-ray diffraction Resolution 1.54 Å Mutation No [12]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8JL or .8JL2 or .8JL3 or :38JL;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:36 or .A:38 or .A:57 or .A:72 or .A:74 or .A:75 or .A:76 or .A:78 or .A:95 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.670
TYR19
3.134
MET20
3.532
VAL23
4.890
VAL25
4.031
ALA33
3.553
ALA36
4.480
PRO38
4.685
PHE57
3.911
GLU72
4.359
THR74
3.601
Residue
Distance (Å)
ALA75
3.612
ASP76
3.326
ARG78
3.262
GLN95
3.330
ILE104
3.458
ARG106
4.634
VAL115
3.489
CYS117
3.366
ARG126
2.856
TYR128
2.650
Ligand Name: 2-Fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid Ligand Info
Structure Description Crystal structure of human FABP4 complexed with ligand 2-fluoro-3-((4-methoxynaphthalene)-1-sulfonamido)benzoic acid PDB:5Y0X
Method X-ray diffraction Resolution 1.60 Å Mutation No [12]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8JR or .8JR2 or .8JR3 or :38JR;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:36 or .A:38 or .A:40 or .A:57 or .A:72 or .A:74 or .A:75 or .A:76 or .A:78 or .A:95 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.060
TYR19
4.252
MET20
3.406
VAL25
3.976
ALA33
3.681
ALA36
4.680
PRO38
4.432
MET40
4.564
PHE57
3.934
GLU72
4.013
THR74
3.722
Residue
Distance (Å)
ALA75
3.729
ASP76
3.300
ARG78
2.952
GLN95
3.403
ILE104
3.529
ARG106
3.290
VAL115
3.978
CYS117
3.169
ARG126
3.041
TYR128
2.521
Ligand Name: 3-(5-Cyclopropyl-2,3-Diphenyl-1h-Indol-1-Yl)propanoic Acid Ligand Info
Structure Description Crystal Structure of FABP4 in complex with 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid PDB:5D45
Method X-ray diffraction Resolution 1.65 Å Mutation No [13]
PDB Sequence
GSHMCDAFVG
6
TWKLVSSENF
16
DDYMKEVGVG
26
FATRKVAGMA
36
KPNMIISVNG
46

DVITIKSEST
56
FKNTEISFIL
66
GQEFDEVTAD
76
DRKVKSTITL
86
DGGVLVHVQK
96

WDGKSTTIKR
106
KREDDKLVVE
116
CVMKGVTSTR
126
VYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .57P or .57P2 or .57P3 or :357P;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:36 or .A:38 or .A:39 or .A:40 or .A:51 or .A:52 or .A:53 or .A:55 or .A:57 or .A:58 or .A:60 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.507
TYR19
4.063
MET20
3.731
VAL23
4.631
VAL25
3.828
ALA33
4.270
ALA36
3.831
PRO38
3.766
ASN39
4.176
MET40
3.611
ILE51
4.109
LYS52
3.743
SER53
3.478
Residue
Distance (Å)
SER55
3.301
PHE57
3.889
LYS58
3.674
THR60
4.497
ALA75
4.044
ASP76
2.715
ARG78
3.470
ILE104
4.294
ARG106
3.621
VAL115
3.907
CYS117
3.735
ARG126
2.853
TYR128
2.815
Ligand Name: 3-(2-phenyl-1H-indol-1-yl)propanoic acid Ligand Info
Structure Description Crystal Structure of FABP4 in complex with 3-(2-phenyl-1H-indol-1-yl)propanoic acid PDB:5D4A
Method X-ray diffraction Resolution 1.70 Å Mutation No [13]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .57Q or .57Q2 or .57Q3 or :357Q;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:75 or .A:76 or .A:78 or .A:95 or .A:104 or .A:106 or .A:115 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.962
PHE16
3.597
TYR19
3.511
MET20
4.161
VAL23
4.611
VAL25
4.561
ALA33
3.941
ALA36
4.057
PRO38
3.501
SER53
3.798
SER55
3.750
Residue
Distance (Å)
PHE57
3.028
ALA75
4.106
ASP76
3.498
ARG78
3.366
GLN95
4.699
ILE104
4.228
ARG106
4.309
VAL115
4.482
ARG126
2.721
TYR128
2.658
Ligand Name: 3-[5-Cyclopropyl-3-(3-Methoxypyridin-4-Yl)-2-Phenyl-1h-Indol-1-Yl]propanoic Acid Ligand Info
Structure Description Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl] propanoic acid PDB:5D47
Method X-ray diffraction Resolution 1.70 Å Mutation No [13]
PDB Sequence
GSHMCDAFVG
6
TWKLVSSENF
16
DDYMKEVGVG
26
FATRKVAGMA
36
KPNMIISVNG
46

DVITIKSEST
56
FKNTEISFIL
66
GQEFDEVTAD
76
DRKVKSTITL
86
DGGVLVHVQK
96

WDGKSTTIKR
106
KREDDKLVVE
116
CVMKGVTSTR
126
VYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L19 or .L192 or .L193 or :3L19;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:34 or .A:36 or .A:38 or .A:39 or .A:40 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:57 or .A:58 or .A:60 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.467
TYR19
4.190
MET20
3.695
VAL25
4.140
ALA33
2.899
GLY34
4.839
ALA36
3.969
PRO38
3.933
ASN39
4.039
MET40
3.346
ILE51
3.881
LYS52
3.854
SER53
2.787
GLU54
4.932
Residue
Distance (Å)
SER55
2.637
PHE57
3.777
LYS58
3.204
THR60
4.282
ALA75
4.015
ASP76
3.071
ARG78
3.941
ILE104
4.280
ARG106
3.751
VAL115
3.840
CYS117
3.755
ARG126
2.498
TYR128
2.749
Ligand Name: 5-[(4-Bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid Ligand Info
Structure Description Crystal structure of human FABP4 complexed with ligand 5-((4-bromonaphthalene)-1-sulfonamido)pentanoic acid PDB:5Y13
Method X-ray diffraction Resolution 1.75 Å Mutation No [12]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8K0 or .8K02 or .8K03 or :38K0;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:36 or .A:38 or .A:40 or .A:57 or .A:72 or .A:74 or .A:75 or .A:76 or .A:78 or .A:95 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.668
PHE16
3.715
TYR19
4.496
MET20
3.374
VAL25
4.063
ALA33
3.784
ALA36
4.691
PRO38
4.919
MET40
4.878
PHE57
3.809
GLU72
4.191
Residue
Distance (Å)
THR74
3.224
ALA75
3.823
ASP76
3.279
ARG78
3.175
GLN95
3.391
ILE104
3.331
ARG106
4.757
VAL115
3.852
CYS117
4.021
ARG126
2.813
TYR128
2.251
Ligand Name: 5-[(4-Methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid Ligand Info
Structure Description Crystal structure of human FABP4 complexed with ligand 5-((4-methoxynaphthalene)-1-sulfonamido)pentanoic acid PDB:5Y12
Method X-ray diffraction Resolution 1.75 Å Mutation No [12]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8JX or .8JX2 or .8JX3 or :38JX;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:23 or .A:25 or .A:33 or .A:36 or .A:38 or .A:40 or .A:57 or .A:72 or .A:74 or .A:75 or .A:76 or .A:78 or .A:95 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.729
PHE16
3.714
TYR19
4.588
MET20
3.461
VAL23
4.952
VAL25
3.961
ALA33
3.642
ALA36
4.256
PRO38
4.588
MET40
4.986
PHE57
3.853
GLU72
4.307
Residue
Distance (Å)
THR74
3.327
ALA75
3.649
ASP76
3.245
ARG78
3.238
GLN95
3.340
ILE104
3.492
ARG106
4.086
VAL115
3.511
CYS117
3.677
ARG126
2.714
TYR128
2.530
Ligand Name: N-(2-Biphenyl)anthranilic acid Ligand Info
Structure Description Crystal structure of human FABP4 in complex with a novel inhibitor PDB:6LJS
Method X-ray diffraction Resolution 1.75 Å Mutation No [4]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EHR or .EHR2 or .EHR3 or :3EHR;style chemicals stick;color identity;select .A:10 or .A:16 or .A:19 or .A:20 or .A:25 or .A:33 or .A:36 or .A:38 or .A:53 or .A:55 or .A:57 or .A:75 or .A:76 or .A:78 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU10
4.650
PHE16
3.559
TYR19
4.356
MET20
4.431
VAL25
4.897
ALA33
3.318
ALA36
3.650
PRO38
3.645
SER53
4.069
SER55
3.785
Residue
Distance (Å)
PHE57
3.842
ALA75
3.576
ASP76
3.413
ARG78
3.791
ILE104
3.580
ARG106
3.278
VAL115
3.648
CYS117
4.678
ARG126
2.652
TYR128
2.508
Ligand Name: 3-{5-Cyclopropyl-3-(3,5-Dimethyl-1h-Pyrazol-4-Yl)-2-[3-(Propan-2-Yloxy)phenyl]-1h-Indol-1-Yl}propanoic Acid Ligand Info
Structure Description Crystal Structure of FABP4 in complex with 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy) phenyl]-1H-indol-1-yl}propanoic acid PDB:5D48
Method X-ray diffraction Resolution 1.81 Å Mutation No [13]
PDB Sequence
RGSHMCDAFV
5
GTWKLVSSEN
15
FDDYMKEVGV
25
GFATRKVAGM
35
AKPNMIISVN
45

GDVITIKSES
55
TFKNTEISFI
65
LGQEFDEVTA
75
DDRKVKSTIT
85
LDGGVLVHVQ
95

KWDGKSTTIK
105
RKREDDKLVV
115
ECVMKGVTST
125
RVYERA
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L96 or .L962 or .L963 or :3L96;style chemicals stick;color identity;select .A:16 or .A:19 or .A:20 or .A:25 or .A:29 or .A:33 or .A:36 or .A:38 or .A:39 or .A:40 or .A:51 or .A:52 or .A:53 or .A:55 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:72 or .A:75 or .A:76 or .A:78 or .A:93 or .A:104 or .A:106 or .A:115 or .A:117 or .A:126 or .A:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE16
3.590
TYR19
4.380
MET20
3.536
VAL25
3.827
THR29
4.501
ALA33
3.934
ALA36
3.965
PRO38
3.791
ASN39
4.099
MET40
3.767
ILE51
3.208
LYS52
3.997
SER53
3.285
SER55
2.606
PHE57
3.733
LYS58
2.606
Residue
Distance (Å)
ASN59
4.791
THR60
3.313
GLU61
3.912
ILE62
3.744
GLU72
4.572
ALA75
3.822
ASP76
3.426
ARG78
4.613
HIS93
4.916
ILE104
4.422
ARG106
3.776
VAL115
4.046
CYS117
3.787
ARG126
2.591
TYR128
2.596
References  Top
REF 1 Structural analysis of ibuprofen binding to human adipocyte fatty-acid binding protein (FABP4). Acta Crystallogr F Struct Biol Commun. 2015 Feb;71(Pt 2):163-70.
REF 2 Potent and selective biphenyl azole inhibitors of adipocyte fatty acid binding protein (aFABP). Bioorg Med Chem Lett. 2007 Jun 15;17(12):3511-5.
REF 3 Discovery of inhibitors of human adipocyte fatty acid-binding protein, a potential type 2 diabetes target. Bioorg Med Chem Lett. 2004 Sep 6;14(17):4445-8.
REF 4 Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation. J Med Chem. 2020 Apr 23;63(8):4090-4106.
REF 5 N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1745-8.
REF 6 Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett. 2016 Oct 15;26(20):5092-7.
REF 7 A Real-World Perspective on Molecular Design. J Med Chem. 2016 May 12;59(9):4087-102.
REF 8 Substituted benzylamino-6-(trifluoromethyl)pyrimidin-4(1H)-ones: a novel class of selective human A-FABP inhibitors. Bioorg Med Chem Lett. 2004 Sep 6;14(17):4449-52.
REF 9 To be published
REF 10 The complex structure of FABP4 with novel inhibitors
REF 11 The complex structure of FABP4 with novel inhibitors
REF 12 From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4. Eur J Med Chem. 2018 Jun 25;154:44-59.
REF 13 Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis. ACS Med Chem Lett. 2016 Feb 16;7(4):435-9.

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