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 Ado-P-Ch2-P-Ps-Ado Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=S)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)N
InChI 1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,48?/m1/s1
InChIKey UJCWOSLCGXVJOD-VEBDTVEDSA-N
PubChem Compound ID 6858209
Drug Binding Sites of Target  Top
PDB ID: 2FHI      SUBSTRATE ANALOG (IB2) COMPLEX WITH THE HIS 96 ASN SUBSTITUTION OF THE FRAGILE HISTIDINE TRIAD PROTEIN, FHIT
Method X-ray diffraction Resolution 2.60 Å Mutation Yes [1]
PDB Sequence
SFRFGQHLIK
11
PSVVFLKTEL
21
SFALVNRKPV
31
VPGHVLVCPL
41
RPVERFHDLR
51

PDEVADLFQT
61
TQRVGTVVEK
71
HFHGTSLTFS
81
MQDGPEAGQT
91
VKHVNVHVLP
101

RKAGDWRSEE
133
EMAAEAAALR
143
VYFQ
Residue
Distance (Å)
PHE5
2.885
HIS8
4.583
ILE10
3.797
LEU25
4.254
VAL26
3.560
ASN27
3.222
ARG28
3.767
LYS29
4.896
VAL31
4.092
HIS35
3.749
LEU37
2.815
THR79
2.813
Residue
Distance (Å)
PHE80
3.588
SER81
2.413
GLN83
2.372
GLY89
3.542
GLN90
3.776
THR91
2.899
VAL92
3.636
ASN96
3.122
HIS98
2.530
LEU100
3.425
ARG102
3.853
PDB ID: 1FHI      SUBSTRATE ANALOG (IB2) COMPLEX WITH THE FRAGILE HISTIDINE TRIAD PROTEIN, FHIT
Method X-ray diffraction Resolution 3.10 Å Mutation No [1]
PDB Sequence
SFRFGQHLIK
11
PSVVFLKTEL
21
SFALVNRKPV
31
VPGHVLVCPL
41
RPVERFHDLR
51

PDEVADLFQT
61
TQRVGTVVEK
71
HFHGTSLTFS
81
MQDGPEAGQT
91
VKHVHVHVLP
101

RKAGDSWRSE
132
EEMAAEAAAL
142
RVYFQ
Residue
Distance (Å)
PHE5
3.375
HIS8
3.815
LEU9
4.306
ILE10
3.091
LEU25
4.143
VAL26
3.758
ASN27
3.120
ARG28
3.921
LYS29
4.752
VAL31
4.486
HIS35
4.747
LEU37
3.529
THR79
2.740
Residue
Distance (Å)
PHE80
4.611
SER81
3.044
GLN83
2.556
ALA88
4.662
GLY89
3.828
GLN90
3.820
THR91
2.851
VAL92
3.347
HIS96
2.782
HIS98
2.772
LEU100
2.871
ARG102
2.913
MET135
4.697
References  Top
REF 1 Genetic, biochemical, and crystallographic characterization of Fhit-substrate complexes as the active signaling form of Fhit. Proc Natl Acad Sci U S A. 1998 May 12;95(10):5484-9.

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