Receptor
PDB id Resolution Class Description Source Keywords
4IXH 2.11 Å EC: 1.1.1.205 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE INOSINE MON DEHYDROGENASE FROM CRYPTOSPORIDIUM PARVUM CRYPTOSPORIDIUM PARVUM STRUCTURAL GENOMICS NIAID NATIONAL INSTITUTE OF ALLERGY ANINFECTIOUS DISEASES CENTER FOR STRUCTURAL GENOMICS OF INFEDISEASES CSGID ALPHA-BETA FOLD TIM BARREL OXIDOREDUCTAS
Ref.: OPTIMIZATION OF BENZOXAZOLE-BASED INHIBITORS OF CRYPTOSPORIDIUM PARVUM INOSINE 5'-MONOPHOSPHATE DEHYDROGENASE. J.MED.CHEM. V. 56 4028 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMP D:501;
A:501;
B:502;
C:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
348.206 C10 H13 N4 O8 P c1nc2...
Q21 A:504;
C:502;
B:501;
B:503;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 6.1 nM
409.437 C25 H19 N3 O3 C[C@@...
EDO C:503;
C:504;
A:503;
A:505;
A:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IXH 2.11 Å EC: 1.1.1.205 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE INOSINE MON DEHYDROGENASE FROM CRYPTOSPORIDIUM PARVUM CRYPTOSPORIDIUM PARVUM STRUCTURAL GENOMICS NIAID NATIONAL INSTITUTE OF ALLERGY ANINFECTIOUS DISEASES CENTER FOR STRUCTURAL GENOMICS OF INFEDISEASES CSGID ALPHA-BETA FOLD TIM BARREL OXIDOREDUCTAS
Ref.: OPTIMIZATION OF BENZOXAZOLE-BASED INHIBITORS OF CRYPTOSPORIDIUM PARVUM INOSINE 5'-MONOPHOSPHATE DEHYDROGENASE. J.MED.CHEM. V. 56 4028 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4IXH ic50 = 6.1 nM Q21 C25 H19 N3 O3 C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4IXH ic50 = 6.1 nM Q21 C25 H19 N3 O3 C[C@@H](C(....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Z87 Ki = 210 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 1PVN Ki = 0.15 nM MZP C9 H12 N3 O9 P c1[nH+]c(c....
3 5J5R Ki = 0.1 uM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
4 2BLE - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
7 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
8 2C6Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
10 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
11 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
12 4IXH ic50 = 6.1 nM Q21 C25 H19 N3 O3 C[C@@H](C(....
13 4Z0G Ki = 600 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IMP; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 IMP 1 1
2 IDP 0.824324 0.986111
3 NOS 0.724638 0.835616
4 5GP 0.609756 0.972603
5 G 0.609756 0.972603
6 DI 0.578313 0.92
7 SIB 0.549451 0.772152
8 93A 0.523256 0.841463
9 GDP 0.505495 0.959459
10 GP3 0.494505 0.934211
11 C2R 0.493827 0.891892
12 GTP 0.489362 0.959459
13 GP2 0.48913 0.922078
14 GNH 0.483871 0.946667
15 G2P 0.479167 0.922078
16 AMZ 0.47561 0.90411
17 SNI 0.475 0.8
18 GMV 0.473684 0.934211
19 GAV 0.469388 0.922078
20 G1R 0.46875 0.946667
21 GCP 0.46875 0.934211
22 AIR 0.468354 0.888889
23 NIA 0.464286 0.835443
24 GNP 0.463918 0.934211
25 GSP 0.463918 0.910256
26 GDP MG 0.463158 0.909091
27 A 0.458824 0.90411
28 1RB 0.458824 0.847222
29 AMP 0.458824 0.90411
30 ALF 5GP 0.458333 0.875
31 GDP BEF 0.458333 0.886076
32 6SW 0.456522 0.930556
33 RBZ 0.453488 0.837838
34 GPG 0.45098 0.922078
35 7RP 0.448276 0.888889
36 GDC 0.447619 0.922078
37 GDD 0.447619 0.922078
38 GKE 0.447619 0.922078
39 GTP MG 0.444444 0.909091
40 BEF GDP 0.444444 0.875
41 7RA 0.443182 0.891892
42 IMO 0.443182 0.890411
43 JLN 0.443182 0.90411
44 AAM 0.443182 0.90411
45 P2P 0.443182 0.864865
46 RMB 0.443182 0.835616
47 FAI 0.443182 0.90411
48 G2R 0.441176 0.922078
49 GCP G 0.44 0.921053
50 G7M 0.43956 0.934211
51 XMP 0.438202 0.932432
52 IRN 0.435897 0.830986
53 Y9Z 0.433962 0.865854
54 PMO 0.433333 0.813333
55 71V 0.433333 0.825
56 GDP AF3 0.431373 0.875
57 GDP ALF 0.431373 0.875
58 GKD 0.431193 0.922078
59 JB2 0.431193 0.922078
60 GFB 0.429907 0.922078
61 GDR 0.429907 0.922078
62 6CK 0.425926 0.898734
63 G3A 0.425926 0.934211
64 YGP 0.424528 0.8875
65 G5P 0.422018 0.934211
66 PGS 0.419355 0.825
67 G G 0.419048 0.921053
68 RVP 0.416667 0.837838
69 GTG 0.416667 0.898734
70 GDX 0.414414 0.934211
71 GUO 0.41 0.931507
72 GMP 0.406977 0.84
73 U2G 0.405172 0.898734
74 2SA 0.40404 0.894737
75 6C6 0.402062 0.846154
76 GPD 0.401786 0.8875
Ligand no: 2; Ligand: Q21; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 Q21 1 1
2 Q67 0.495327 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IXH; Ligand: IMP; Similar sites found: 112
This union binding pocket(no: 1) in the query (biounit: 4ixh.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HJQ I3P 0.02358 0.40091 1.10803
2 2VD9 IN5 0.01013 0.40682 1.38504
3 4HA6 FAD 0.01199 0.40721 1.66205
4 5HCN GCP 0.01574 0.40509 1.91571
5 4RDH AMP 0.009665 0.40776 2.08333
6 2B4G FMN 0.003527 0.41166 2.2082
7 4DSG FAD 0.02995 0.40152 2.21607
8 3U6B GDP 0.01284 0.41757 2.49307
9 5JBQ GDP 0.0219 0.40183 2.49307
10 3WE0 FAD 0.01707 0.40044 2.49307
11 1UJP CIT 0.007495 0.40925 2.58303
12 2Q3O FMN 0.003879 0.40688 2.77008
13 5EYW PGA 0.0001859 0.51045 2.81124
14 2OFD NGA 0.01084 0.42744 2.8169
15 3B0P FMN 0.0002369 0.42265 2.85714
16 3MI2 PFU 0.01663 0.40424 2.86738
17 1M2Z BOG 0.03042 0.40961 3.11284
18 1QDS PGA 0.0001911 0.40995 3.18725
19 3PQC GDP 0.009354 0.42925 3.58974
20 4YMZ 13P 0.0003471 0.49678 3.60111
21 4XFR CIT 0.03136 0.40299 3.60111
22 2BSA NAP 0.02036 0.40258 3.63036
23 2BSA FAD 0.0196 0.40258 3.63036
24 3TAO PGH 0.0004053 0.40259 3.74532
25 1GTE FMN 0.004824 0.41521 3.87812
26 4L80 OXL 0.009735 0.41757 4.02299
27 3CV6 NAP 0.01303 0.40097 4.02477
28 3CV6 HXS 0.01372 0.40097 4.02477
29 4WZH FMN 0.0008016 0.42192 4.03458
30 1OFD FMN 0.001829 0.43435 4.15512
31 3KDN CAP 0.01257 0.40884 4.15512
32 1OFD AKG 0.006776 0.40775 4.15512
33 1Q6O LG6 0.001178 0.4028 4.16667
34 2CBZ ATP 0.0178 0.40582 4.21941
35 4Z2S NAG 0.015 0.41823 4.22535
36 4Z2S NDG 0.015 0.41823 4.22535
37 3N9R TD3 0.01139 0.41592 4.23453
38 4WZ6 ATP 0.0295 0.40326 4.48276
39 1JI0 ATP 0.02165 0.41024 4.58333
40 2FJK 13P 0.003498 0.44121 4.59016
41 3KRU FMN 0.006597 0.40705 4.66472
42 2F6U CIT 0.0003751 0.50165 4.70085
43 4IGH ORO 0.005138 0.43741 4.70914
44 4IGH 1EA 0.005138 0.43741 4.70914
45 4IGH FMN 0.005138 0.43741 4.70914
46 1UUO BRF 0.01104 0.41748 4.70914
47 1UUO ORO 0.01026 0.41748 4.70914
48 1KBJ FMN 0.003507 0.41024 4.70914
49 1KBI PYR 0.005294 0.40438 4.70914
50 1GOJ ADP 0.03348 0.40612 4.78873
51 3OVR 5SP 0.0007002 0.43105 4.82456
52 2HSA FMN 0.001633 0.42847 4.98615
53 3CV2 OXL 0.007523 0.42477 4.98615
54 1Z44 FMN 0.003726 0.43091 5.02959
55 1Z42 FMN 0.01454 0.40676 5.02959
56 3BFX A3P 0.008372 0.40372 5.06757
57 1OVD ORO 0.002376 0.43067 5.46624
58 1OVD FMN 0.002376 0.43067 5.46624
59 2V68 CAP 0.003346 0.41768 5.54017
60 2V67 CAP 0.003451 0.4137 5.54017
61 1IR2 CAP 0.00361 0.41287 5.54017
62 2V63 CAP 0.003171 0.40179 5.54017
63 2VDH CAP 0.003225 0.40146 5.54017
64 2V6A CAP 0.002685 0.40102 5.54017
65 5FQK 6NT 0.03305 0.40279 5.57621
66 1SW0 PGA 0.0004909 0.40265 5.64516
67 4O48 ASP 0.0141 0.42127 5.72289
68 3OIX FMN 0.003327 0.40795 5.7971
69 3B9Q MLI 0.002717 0.45705 5.96026
70 4K79 GAL A2G 0.026 0.40197 6.36364
71 5TCI MLI 0.0009261 0.48433 6.37119
72 1D8C GLV 0.007634 0.40637 6.6482
73 1LYX PGA 0.00031 0.41467 6.85484
74 2J5V PCA 0.009783 0.43564 6.92521
75 3MJY FMN 0.00202 0.42875 7.22543
76 3MJY IJZ 0.00202 0.42875 7.22543
77 1ICP FMN 0.005246 0.40736 7.47922
78 4YDS ATP 0.03031 0.40257 7.89474
79 4CCW VKC 0.02152 0.40971 8.02676
80 2VVL FAD 0.01477 0.40144 8.03324
81 2Y88 2ER 0.00005557 0.49907 8.19672
82 4UTW RFW 0.00133 0.44735 8.29694
83 2YPI PGA 0.0007975 0.47281 8.50202
84 5A5W GUO 0.00008093 0.49751 8.69565
85 1TRD PGH 0.0002617 0.41015 8.8
86 4ORM 2V6 0.01096 0.42166 8.86427
87 4ORM ORO 0.01096 0.42166 8.86427
88 4ORM FMN 0.01096 0.42166 8.86427
89 4NAE 1GP 0.0003846 0.50148 8.88889
90 1M5W DXP 0.002663 0.42619 9.0535
91 3C3N FMN 0.008309 0.40626 9.29487
92 3G2O SAM 0.009468 0.40136 9.699
93 1TB3 FMN 0.008217 0.40053 9.94318
94 2XTZ GSP 0.00483 0.40454 10.452
95 4JEJ 1GP 0.00003745 0.44231 10.6557
96 2Z6I FMN 0.0002165 0.46017 10.8434
97 3OTH TYD 0.01368 0.40081 11.0803
98 3N5C GDP 0.01736 0.40684 11.7284
99 1LBF 137 0.0009938 0.43435 12.5506
100 1RBL CAP 0.003888 0.40179 12.844
101 3BW2 FMN 0.0001634 0.42665 13.5734
102 1WDD CAP 0.002577 0.4016 14.0625
103 4Q4K FMN 0.0001064 0.4725 15.4062
104 3EXS 5RP 0.002357 0.44966 15.8371
105 3CTL S6P 0.002556 0.40006 16.0173
106 4EWN 0VR 0.00001761 0.4625 16.2055
107 1JCM 137 0.0003196 0.42287 16.6023
108 2FLI DX5 0.0002628 0.44087 20.4545
109 5CSS G3P 0.0001305 0.42002 20.7965
110 2GJN FMN 0.000487 0.43002 25.3049
111 2GJN NIS 0.0004681 0.42022 25.3049
112 2Z6J FMN 0.00009314 0.48023 28.6145
Pocket No.: 2; Query (leader) PDB : 4IXH; Ligand: Q21; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 4ixh.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E4U GLU 0.01207 0.40404 1.93906
2 4LNU GTP 0.006517 0.42021 12.426
Pocket No.: 3; Query (leader) PDB : 4IXH; Ligand: IMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ixh.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4IXH; Ligand: Q21; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ixh.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4IXH; Ligand: Q21; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ixh.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4IXH; Ligand: IMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ixh.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4IXH; Ligand: Q21; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4ixh.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4IXH; Ligand: IMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4ixh.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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