Target Binding Site Detail

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Target General Information
Ligand 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
Ligand General Information  Top
Ligand Name diphenylamine-2-carboxylic acid Ligand Info
Canonical SMILES C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O
InChI 1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
InChIKey ZWJINEZUASEZBH-UHFFFAOYSA-N
PubChem Compound ID 4386
Drug Binding Sites of Target  Top
PDB ID: 6LJW      Crystal structure of human FABP4 in complex with a novel inhibitor
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
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
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
PDB ID: 6LJX      Crystal structure of human FABP4 in complex with a novel inhibitor
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
RGSHMADAFV
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
Residue
Distance (Å)
LEU10
4.896
PHE16
3.848
TYR19
4.744
ALA33
3.559
ALA36
3.680
PRO38
3.540
MET40
3.739
SER53
3.517
SER55
3.568
Residue
Distance (Å)
PHE57
3.354
LYS58
4.772
ALA75
4.676
ILE104
3.933
ARG106
4.823
VAL115
3.269
CYS117
3.556
ARG126
2.879
TYR128
2.354
References  Top
REF 1 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.

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