Receptor
PDB id Resolution Class Description Source Keywords
3RHN 2.1 Å EC: 3.-.-.- HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBI COMPLEXED WITH GMP ORYCTOLAGUS CUNICULUS HISTIDINE NUCLEOTIDE-BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HINT DEMONSTRATE THAT HISTIDI PROTEINS ARE GALT-RELATED NUCLEOTIDE-BINDING PROTEI NAT.STRUCT.BIOL. V. 4 231 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:201;
Valid;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I2E 1.6 Å EC: 3.-.-.- HUMAN HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HINT1) W SULFAMATE INHIBITOR 3A:3-(5-O-{[3-(1H-INDOL-3-YL) P ROPANOYL]SULFAMOYL}-BETA-D-RIBOFURANOSYL)-3H-IMIDAZO[2,1-I HOMO SAPIENS HINT HISTIDINE TRIAD HIT HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: DESIGN, SYNTHESIS, AND CHARACTERIZATION OF SULFAMID SULFAMATE NUCLEOTIDOMIMETIC INHIBITORS OF HHINT1. ACS MED.CHEM.LETT. V. 7 780 2016
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
13 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
14 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
15 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
13 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
14 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
15 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
16 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
17 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
13 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
14 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
15 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
16 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
17 3N1T - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
18 3N1S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GP; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 5GP 1 1
2 G 1 1
3 GDP 0.828947 0.986486
4 GP3 0.815789 0.960526
5 GP2 0.805195 0.948052
6 GTP 0.797468 0.986486
7 GNH 0.794872 0.973333
8 G2P 0.777778 0.948052
9 GMV 0.775 0.960526
10 GCP 0.765432 0.960526
11 G1R 0.765432 0.973333
12 GDP MG 0.7625 0.935065
13 GAV 0.759036 0.948052
14 GSP 0.756098 0.935897
15 GNP 0.756098 0.960526
16 GDP BEF 0.753086 0.911392
17 ALF 5GP 0.753086 0.9
18 GMP 0.732394 0.866667
19 GTP MG 0.72619 0.935065
20 BEF GDP 0.72619 0.9
21 GPG 0.724138 0.948052
22 GCP G 0.717647 0.947368
23 G2R 0.712644 0.948052
24 GDP AF3 0.701149 0.9
25 GDP ALF 0.701149 0.9
26 Y9Z 0.692308 0.890244
27 GDC 0.692308 0.948052
28 GKE 0.692308 0.948052
29 GDD 0.692308 0.948052
30 YGP 0.681319 0.9125
31 G G 0.677778 0.947368
32 G3A 0.677419 0.960526
33 G5P 0.670213 0.960526
34 GFB 0.666667 0.948052
35 GDR 0.666667 0.948052
36 GTG 0.666667 0.924051
37 6CK 0.659574 0.924051
38 3GP 0.65 0.959459
39 GKD 0.645833 0.948052
40 JB2 0.645833 0.948052
41 GPD 0.639175 0.9125
42 GDX 0.639175 0.960526
43 GDP 7MG 0.635417 0.923077
44 G3D 0.617977 0.972973
45 U2G 0.617647 0.924051
46 IMP 0.609756 0.972603
47 2GP 0.609756 0.946667
48 JB3 0.607843 0.935897
49 CG2 0.605769 0.924051
50 G4P 0.604396 0.972973
51 DGP 0.60241 0.922078
52 DG 0.60241 0.922078
53 FEG 0.601942 0.890244
54 NGD 0.601942 0.948052
55 ZGP 0.596154 0.879518
56 0O2 0.595745 0.972973
57 2MD 0.584906 0.879518
58 G7M 0.583333 0.960526
59 CAG 0.583333 0.869048
60 G A A A 0.579439 0.935065
61 U A G G 0.574074 0.947368
62 MGD 0.568807 0.879518
63 DBG 0.566372 0.935897
64 PGD 0.5625 0.9125
65 MD1 0.5625 0.879518
66 P2G 0.55814 0.894737
67 FE9 0.553571 0.784946
68 I2C FE2 CMO CMO 0.54955 0.818182
69 P1G 0.545455 0.883117
70 GH3 0.542553 0.96
71 TPG 0.53913 0.829545
72 GPX 0.53125 0.933333
73 DGI 0.527473 0.910256
74 G1R G1R 0.525862 0.911392
75 PGD O 0.521368 0.83908
76 DGT 0.521277 0.910256
77 G4M 0.520325 0.869048
78 G G U 0.519231 0.947368
79 G C 0.513514 0.911392
80 93A 0.511364 0.821429
81 IDP 0.505495 0.959459
82 MGQ 0.505155 0.948052
83 C2R 0.5 0.893333
84 BGO 0.5 0.911392
85 AMP 0.5 0.905405
86 AMZ 0.5 0.905405
87 A 0.5 0.905405
88 AIR 0.493671 0.890411
89 MGV 0.49 0.901235
90 SGP 0.488889 0.8375
91 U G A 0.488189 0.9
92 NIA 0.488095 0.8375
93 GPC 0.474138 0.890244
94 G G G RPC 0.473684 0.886076
95 GGM 0.473684 0.888889
96 71V 0.47191 0.85
97 APC G U 0.470085 0.897436
98 MGP 0.46875 0.948052
99 C2E 0.468085 0.933333
100 35G 0.468085 0.945946
101 PCG 0.468085 0.945946
102 G1G 0.466102 0.9125
103 7RA 0.465909 0.918919
104 AAM 0.465909 0.905405
105 RMB 0.465909 0.813333
106 FAI 0.465909 0.905405
107 1RB 0.465116 0.824324
108 6G0 0.463918 0.948052
109 5GP 5GP 0.463158 0.894737
110 G G G C 0.462185 0.924051
111 RBZ 0.45977 0.815789
112 UCG 0.459016 0.923077
113 A G C C 0.458333 0.923077
114 DG DG 0.456311 0.876543
115 G U34 0.45614 0.9
116 IMO 0.449438 0.866667
117 A G U 0.446154 0.9
118 G C C C 0.443548 0.935897
119 IRN 0.443038 0.808219
120 PMO 0.43956 0.792208
121 7RP 0.438202 0.864865
122 GTA 0.436364 0.924051
123 P2P 0.433333 0.842105
124 JLN 0.433333 0.88
125 XMP 0.428571 0.907895
126 PGS 0.425532 0.804878
127 RVP 0.423529 0.84
128 G2Q 0.423077 0.948052
129 ADP 0.419355 0.906667
130 A2D 0.417582 0.881579
131 ABM 0.417582 0.857143
132 GUO 0.415842 0.932432
133 CA0 0.410526 0.883117
134 2SA 0.41 0.871795
135 1YD 0.409091 0.933333
136 4BW 0.409091 0.933333
137 AP2 0.408602 0.871795
138 A12 0.408602 0.871795
139 BA3 0.408602 0.881579
140 6C6 0.408163 0.825
141 25A 0.407767 0.906667
142 NOS 0.406977 0.813333
143 AMP MG 0.406593 0.833333
144 ATP 0.40625 0.906667
145 AP5 0.404255 0.881579
146 B4P 0.404255 0.881579
147 6IA 0.40404 0.785714
148 ACQ 0.40404 0.883117
149 ANP 0.40404 0.883117
150 CGP 0.403361 0.878049
151 3ZE 0.402062 0.871795
152 APC 0.402062 0.871795
153 5FA 0.402062 0.906667
154 AQP 0.402062 0.906667
155 N6P 0.4 0.853333
156 AN2 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I2E; Ligand: 67D; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 5i2e.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JGP PYR 0.0007032 0.51834 None
2 5XG5 A2G 0.02441 0.43406 None
3 3LQV ADE 0.0221 0.42182 None
4 1OFZ FUC 0.04528 0.41553 None
5 4QBK 3NZ 0.04779 0.4056 None
6 4CSD MFU 0.03911 0.4199 2.32558
7 4LWU 20U 0.0136 0.42702 2.35294
8 5F90 GLA GAL 0.02009 0.43984 3.10078
9 5F90 GLA GAL BGC 5VQ 0.02303 0.43616 3.10078
10 4CS9 AMP 0.02102 0.43428 3.10078
11 5F90 LMR 0.02993 0.42226 3.10078
12 2QX0 PH2 0.04479 0.41628 3.10078
13 5TVI O8N 0.04717 0.41569 3.26087
14 3QRC SCR 0.02149 0.42343 3.87597
15 4JOB TLA 0.01232 0.40607 3.87597
16 5AVF TAU 0.006332 0.45683 4.65116
17 4LH7 1X8 0.0196 0.43866 4.65116
18 5CDH TLA 0.005007 0.43228 4.65116
19 1TZD ADP 0.03637 0.42094 4.65116
20 2QL9 CIT 0.01211 0.44735 5.15464
21 2XOC ADP 0.0003109 0.52635 5.42636
22 1SQL GUN 0.01578 0.44185 5.42636
23 4Y7E BMA BMA BMA 0.04771 0.42153 5.42636
24 1U6R IOM 0.03728 0.41065 5.42636
25 5BV3 M7G 0.00003912 0.53734 6.20155
26 3VSV XYS 0.03384 0.42697 6.20155
27 4AMF ACP 0.04754 0.4112 6.20155
28 1VRP IOM 0.03612 0.41068 6.20155
29 3ZW0 FUC 0.04083 0.41878 6.89655
30 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.01597 0.42349 7.75194
31 4AVB CMP 0.01944 0.42271 7.75194
32 3ANY 2A3 0.02667 0.41158 9.30233
33 3BP1 GUN 0.005462 0.46942 10.0775
34 4BTV RB3 0.0111 0.45243 10.0775
35 3PUR 2HG 0.01915 0.43642 10.0775
36 3TY5 ADP 0.01521 0.42456 10.0775
37 2AF6 FAD 0.01349 0.44806 10.8527
38 3CBC DBS 0.03858 0.4201 10.8527
39 3HAV ATP 0.02478 0.43142 11.6279
40 1OIJ AKG 0.02557 0.42445 11.6279
41 1YQC GLV 0.001638 0.49457 12.4031
42 4CQK PIO 0.008823 0.45629 12.766
43 3IT7 TLA 0.04692 0.40339 13.1783
44 4PZ6 GMP 0.03272 0.42273 15.5039
45 3X01 AMP 0.005455 0.46748 26.3566
46 2Q4H AMP 0.000006364 0.53739 27.1318
47 4XBA 5GP 0.0000002835 0.66254 34.1085
48 4XBA GMP 0.0000006967 0.65138 34.1085
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