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 T59720 Target Info
Target Name Fragile histidine triad protein (FHIT)
Synonyms Fragile histidinetriad protein; Fragile histidinetriad (FHIT) gene; Dinucleosidetriphosphatase; Diadenosine 5',5'''-P1,P3-triphosphate hydrolase; Bis(5'-adenosyl)-triphosphatase; AP3AASE; AP3A hydrolase
Target Type Successful Target
Gene Name FHIT
Biochemical Class Acid anhydride hydrolase
UniProt ID
FHIT_HUMAN
Ligand General Information  Top
Ligand Name Selenomethionine Ligand Info
Canonical SMILES C[Se]CCC(C(=O)O)N
InChI 1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKey RJFAYQIBOAGBLC-UHFFFAOYSA-N
PubChem Compound ID 15103
Drug Binding Sites of Target  Top
PDB ID: 1FIT      FHIT (FRAGILE HISTIDINE TRIAD PROTEIN)
Method X-ray diffraction Resolution 1.85 Å Mutation Yes [1]
PDB Sequence
SFRFGQHLIK
11
PSVVFLKTEL
21
SFALVNRKPV
31
VPGHVLVCPL
41
RPVERFHDLR
51

PDEVADLFQT
61
TQRVGTVVEK
71
HFHGTSLTFS
81
QDGPEAGQTV
92
KHVHVHVLPR
102

KAGDASWRSE
132
EEAAEAAALR
143
VYFQ
Residue
Distance (Å)
SER13
4.461
VAL14
3.806
VAL26
3.416
ASN27
3.851
ARG28
3.765
PHE47
3.487
LEU58
4.839
PHE59
3.669
PHE80
4.500
SER81
1.321
GLN83
1.339
ASP84
3.366
VAL95
3.721
Residue
Distance (Å)
HIS96
3.694
VAL97
4.569
HIS98
4.993
ARG130
3.760
SER131
3.066
GLU132
3.343
GLU133
3.255
GLU134
1.339
ALA136
1.328
ALA137
3.232
GLU138
3.292
ALA139
2.866
ALA140
4.988
PDB ID: 2FIT      FHIT (FRAGILE HISTIDINE TRIAD PROTEIN)
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
SFRFGQHLIK
11
PSVVFLKTEL
21
SFALVNRKPV
31
VPGHVLVCPL
41
RPVERFHDLR
51

PDEVADLFQT
61
TQRVGTVVEK
71
HFHGTSLTFS
81
QDGPEAGQTV
92
KHVHVHVLPR
102

KAGDFHFPAS
128
WRSEEEAAEA
139
AALRVYFQ
Residue
Distance (Å)
SER13
4.460
VAL14
3.737
VAL26
3.519
ASN27
3.699
ARG28
3.674
PHE47
3.812
PHE59
3.816
PHE80
4.541
SER81
1.326
GLN83
1.334
ASP84
3.322
VAL95
4.092
HIS96
3.605
Residue
Distance (Å)
VAL97
4.550
HIS98
4.904
ARG130
3.910
SER131
3.149
GLU132
3.029
GLU133
3.206
GLU134
1.336
ALA136
1.323
ALA137
3.219
GLU138
3.374
ALA139
2.887
ALA140
4.987
PDB ID: 5FIT      FHIT-SUBSTRATE ANALOG
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [2]
PDB Sequence
SFRFGQHLIK
11
PSVVFLKTEL
21
SFALVNRKPV
31
VPGHVLVCPL
41
RPVERFHDLR
51

PDEVADLFQT
61
TQRVGTVVEK
71
HFHGTSLTFS
81
QDGPEAGQTV
92
KHVHVHVLPR
102

KAGDASWRSE
132
EEAAEAAALR
143
VYFQ
Residue
Distance (Å)
SER13
4.571
VAL14
3.665
VAL26
3.472
ASN27
4.338
ARG28
3.669
PHE47
3.597
LEU58
4.784
PHE59
3.867
PHE80
4.387
SER81
1.319
GLN83
1.325
ASP84
3.269
Residue
Distance (Å)
VAL95
3.833
HIS96
3.684
VAL97
4.710
ARG130
3.919
SER131
2.904
GLU132
3.467
GLU133
3.161
GLU134
1.332
ALA136
1.321
ALA137
3.228
GLU138
3.250
ALA139
2.991
PDB ID: 3FIT      FHIT (FRAGILE HISTIDINE TRIAD PROTEIN) IN COMPLEX WITH ADENOSINE/SULFATE AMP ANALOG
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [1]
PDB Sequence
MSFRFGQHLI
10
KPSVVFLKTE
20
LSFALVNRKP
30
VVPGHVLVCP
40
LRPVERFHDL
50

RPDEVADLFQ
60
TTQRVGTVVE
70
KHFHGTSLTF
80
SQDGPEAGQT
91
VKHVHVHVLP
101

RKAGDWRSEE
133
EAAEAAALRV
144
YF
Click to Show 3D Structure of This Binding Site
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Residue
Distance (Å)
SER13
4.473
VAL14
3.301
VAL26
3.456
ASN27
4.162
ARG28
3.704
PHE47
3.667
LEU58
4.991
PHE59
3.569
PHE80
4.567
SER81
1.330
GLN83
1.329
ASP84
3.199
VAL95
3.783
Residue
Distance (Å)
HIS96
3.791
VAL97
4.687
HIS98
4.891
ARG130
3.787
SER131
2.985
GLU132
3.363
GLU133
3.072
GLU134
1.328
ALA136
1.320
ALA137
3.264
GLU138
3.461
ALA139
2.963
References  Top
REF 1 MAD analysis of FHIT, a putative human tumor suppressor from the HIT protein family. Structure. 1997 Jun 15;5(6):763-74.
REF 2 Structure-based analysis of catalysis and substrate definition in the HIT protein family. Science. 1997 Oct 10;278(5336):286-90.

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