Receptor
PDB id Resolution Class Description Source Keywords
1RBO 2.3 Å EC: 4.1.1.39 SPINACH RUBISCO IN COMPLEX WITH THE INHIBITOR 2-CARBOXYARABI DIPHOSPHATE SPINACIA OLERACEA LYASE CARBON-CARBON
Ref.: A COMMON STRUCTURAL BASIS FOR THE INHIBITION OF RIB 1,5-BISPHOSPHATE CARBOXYLASE BY 4-CARBOXYARABINITOL 1,5-BISPHOSPHATE AND XYLULOSE 1,5-BISPHOSPHATE. J.BIOL.CHEM. V. 271 32894 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAP B:476;
E:476;
H:476;
L:476;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.19 pM
356.115 C6 H14 O13 P2 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RBO 2.3 Å EC: 4.1.1.39 SPINACH RUBISCO IN COMPLEX WITH THE INHIBITOR 2-CARBOXYARABI DIPHOSPHATE SPINACIA OLERACEA LYASE CARBON-CARBON
Ref.: A COMMON STRUCTURAL BASIS FOR THE INHIBITION OF RIB 1,5-BISPHOSPHATE CARBOXYLASE BY 4-CARBOXYARABINITOL 1,5-BISPHOSPHATE AND XYLULOSE 1,5-BISPHOSPHATE. J.BIOL.CHEM. V. 271 32894 1996
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 8RUC - CAP C6 H14 O13 P2 C([C@H]([C....
2 1UPM - CAP C6 H14 O13 P2 C([C@H]([C....
3 1AA1 - 3PG C3 H7 O7 P C([C@H](C(....
4 1RCO - XDP C5 H14 O12 P2 C([C@H]([C....
5 1RBO Kd = 0.19 pM CAP C6 H14 O13 P2 C([C@H]([C....
6 1RXO - RUB C5 H12 O11 P2 C([C@H]([C....
7 1UPP - CAP C6 H14 O13 P2 C([C@H]([C....
8 1RCX - RUB C5 H12 O11 P2 C([C@H]([C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1UWA - CAP C6 H14 O13 P2 C([C@H]([C....
2 1UW9 - CAP C6 H14 O13 P2 C([C@H]([C....
3 1AA1 - 3PG C3 H7 O7 P C([C@H](C(....
4 1RCO - XDP C5 H14 O12 P2 C([C@H]([C....
5 1RBO Kd = 0.19 pM CAP C6 H14 O13 P2 C([C@H]([C....
6 1RXO - RUB C5 H12 O11 P2 C([C@H]([C....
7 1UPP - CAP C6 H14 O13 P2 C([C@H]([C....
8 1RCX - RUB C5 H12 O11 P2 C([C@H]([C....
9 1UZD - CAP C6 H14 O13 P2 C([C@H]([C....
10 1UZH - CAP C6 H14 O13 P2 C([C@H]([C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1UWA - CAP C6 H14 O13 P2 C([C@H]([C....
2 1UW9 - CAP C6 H14 O13 P2 C([C@H]([C....
3 8RUC - CAP C6 H14 O13 P2 C([C@H]([C....
4 1UPM - CAP C6 H14 O13 P2 C([C@H]([C....
5 1AA1 - 3PG C3 H7 O7 P C([C@H](C(....
6 1RCO - XDP C5 H14 O12 P2 C([C@H]([C....
7 1RBO Kd = 0.19 pM CAP C6 H14 O13 P2 C([C@H]([C....
8 1RXO - RUB C5 H12 O11 P2 C([C@H]([C....
9 1UPP - CAP C6 H14 O13 P2 C([C@H]([C....
10 1RCX - RUB C5 H12 O11 P2 C([C@H]([C....
11 1UZD - CAP C6 H14 O13 P2 C([C@H]([C....
12 1UZH - CAP C6 H14 O13 P2 C([C@H]([C....
13 1RSC - XBP C5 H12 O11 P2 C([C@H]([C....
14 1RBL - CAP C6 H14 O13 P2 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CAP; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 CAP 1 1
2 XDP 0.543478 0.945946
3 DER 0.434783 0.918919
4 DEZ 0.434783 0.918919
5 4TP 0.416667 0.772727
6 PA5 0.408163 0.918919
7 R10 0.408163 0.918919
8 HG3 0.404762 0.810811
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RBO; Ligand: CAP; Similar sites found: 117
This union binding pocket(no: 1) in the query (biounit: 1rbo.bio1) has 132 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AF5 CIT 0.0224 0.45718 1.57895
2 4HZO COA 0.0459 0.43171 2.83019
3 3O2K DST 0.03782 0.43607 3.16456
4 3P3N AKG 0.02974 0.45047 3.25203
5 2WA4 069 0.01518 0.44402 3.25203
6 3NKS ACJ 0.03373 0.42114 3.25203
7 1Y1A GSH 0.03779 0.47573 3.27869
8 1XX4 BAM 0.03229 0.46512 3.44828
9 1TH8 ADP 0.04969 0.4227 3.44828
10 1O68 KIV 0.04544 0.43193 3.63636
11 3K3K A8S 0.01329 0.42994 3.79147
12 1ULE GLA GAL NAG 0.02355 0.467 4
13 2CE7 ADP 0.01211 0.4449 4.06504
14 1UOU CMU 0.02199 0.43289 4.06504
15 3GLC R5P 0.04953 0.43258 4.40678
16 3I6B KDO 0.04574 0.43179 4.44444
17 1R6W 164 0.04872 0.41381 4.63158
18 1E5F PLP 0.01349 0.43921 4.70297
19 2IYG FMN 0.03677 0.42572 4.83871
20 3WUD GLC GAL 0.02421 0.46631 4.87805
21 2O66 FLC 0.03914 0.43945 4.87805
22 3WCS MAN NAG 0.04741 0.43097 4.87805
23 3DER ALA LYS 0.01886 0.42073 4.87805
24 3QDT A2G GAL 0.008814 0.49166 4.8951
25 3QDY A2G GAL 0.01371 0.4806 4.8951
26 1YRX FMN 0.04491 0.41544 4.95868
27 2Q37 3AL 0.01754 0.45792 4.97238
28 1KYV RBF 0.0491 0.41088 5.03145
29 1GPJ CIT 0.03409 0.44723 5.19802
30 4I9A NCN 0.008722 0.46451 5.55556
31 4NAE 1GP 0.002828 0.52514 5.69106
32 2DVZ GLU 0.009007 0.45891 5.69106
33 4UTU LRY 0.01999 0.45169 5.69106
34 1NNS ASP 0.0338 0.43094 5.69106
35 3SHR CMP 0.02518 0.43721 6.02007
36 1OGD RIP 0.02701 0.44363 6.10687
37 2YLD CMO 0.0336 0.44757 6.29921
38 2VDJ HSE 0.008152 0.49362 6.50407
39 3EXS 5RP 0.008613 0.48018 6.50407
40 2Q3M MLA 0.02674 0.47006 6.50407
41 5EQU AKG 0.03194 0.45931 6.50407
42 2P69 PLP 0.01878 0.45636 6.50407
43 1Y7P RIP 0.0392 0.4439 6.50407
44 3I51 45C 0.02962 0.43021 6.50407
45 4Q0A 4OA 0.03386 0.41533 6.50407
46 4RJK PYR 0.02839 0.46229 6.52632
47 1SS4 GSH 0.007704 0.52417 6.53595
48 1BTN I3P 0.02606 0.48161 6.60377
49 1P72 THM 0.04395 0.43269 6.88623
50 3L24 GOA 0.01816 0.48014 7.31707
51 1AX2 NDG GAL 0.008724 0.46877 7.31707
52 2ZYF AKG 0.03289 0.43524 7.31707
53 4UAL 3FV 0.02368 0.42504 7.31707
54 1N9L FMN 0.009717 0.43886 7.33945
55 1LC8 33P 0.0291 0.40135 7.41758
56 4W6Z ETF 0.04538 0.45617 7.4928
57 5RHN 8BR 0.04298 0.41632 7.82609
58 2VQ5 HBA 0.01199 0.47766 7.9602
59 3TFC PEP 0.01429 0.45782 8.13008
60 2FFC U5P 0.004061 0.4552 8.13008
61 1O9U ADZ 0.04809 0.45464 8.13008
62 2OFE NAG 0.03769 0.44484 8.13008
63 2F2U M77 0.02904 0.43418 8.13008
64 3MTW M3R 0.01892 0.43256 8.13008
65 4KCT PYR 0.03882 0.43161 8.13008
66 1F5F DHT 0.02142 0.42698 8.13008
67 1SJW NGV 0.04614 0.4149 8.33333
68 1Y42 TYR 0.0392 0.43526 8.41837
69 2DTJ THR 0.009487 0.45782 8.42105
70 1RZM PEP 0.03554 0.43747 8.57988
71 1TUV VK3 0.01274 0.48936 8.77193
72 1LOR BMP 0.002427 0.43644 8.77193
73 1YOA FMN 0.006904 0.52301 8.80503
74 1Z42 HBA 0.04623 0.47139 8.87574
75 4EXO PYR 0.04899 0.44844 8.90411
76 3B0P FMN 0.03343 0.43604 8.94309
77 1EYE PMM 0.03231 0.42841 8.94309
78 3LST SAH 0.03763 0.42201 8.94309
79 1VQ2 DDN 0.04084 0.41448 8.94309
80 2Y7P SAL 0.03815 0.43588 9.17431
81 2ZWS PLM 0.0407 0.47304 9.7561
82 2Z9V PXM 0.04853 0.43045 9.7561
83 3DG6 MUC 0.02618 0.42937 9.7561
84 1POC GEL 0.02736 0.42225 9.7561
85 1NU4 MLA 0.0101 0.51235 10.3093
86 1SC3 MLI 0.01577 0.4771 10.5691
87 3I0O SMI 0.0125 0.46567 10.5691
88 1UF5 CDT 0.02254 0.43955 10.5691
89 1FBL HTA 0.03239 0.43185 11.3514
90 3TKA CTN 0.01536 0.50292 11.3821
91 1H16 PYR 0.03207 0.45921 11.3821
92 3GJB AKG 0.02324 0.44281 11.5987
93 3BHO B4P 0.007671 0.51073 12.1951
94 1H2K OGA 0.02469 0.45488 12.1951
95 3P7I P7I 0.02865 0.44231 12.1951
96 1G8S MET 0.04944 0.43836 12.6087
97 4JCA CIT 0.01864 0.48681 13.0081
98 2VAR KDF 0.02452 0.43413 13.099
99 1DBT U5P 0.003006 0.46082 13.3891
100 1H2M OGA 0.04568 0.44025 13.4615
101 3CH5 GDP 0.03167 0.42882 13.4615
102 1I2L DCS 0.01173 0.43224 13.8211
103 1E4E PHY 0.02168 0.42988 13.8211
104 3PC3 P1T 0.0441 0.40529 13.8211
105 1Y75 NAG 0.01818 0.44814 14.4068
106 3BY8 MLT 0.006688 0.49179 14.7887
107 3CEV ARG 0.03115 0.43643 16.2602
108 2JBH 5GP 0.02086 0.44516 17.3333
109 1GJW GLC 0.01874 0.46682 17.8862
110 1GJW MAL 0.02314 0.439 17.8862
111 3NNF AKG 0.018 0.46235 19.5122
112 2A2X NA9 0.01675 0.42863 20.5882
113 2BZ1 TAU 0.0131 0.50505 20.9184
114 4B9E FAH 0.04208 0.44704 21.9512
115 1Y2W NAG 0.04788 0.43913 22.5352
116 4G28 0W8 0.0417 0.43004 25.4902
117 1LYX PGA 0.008483 0.45204 32.5203
Pocket No.: 2; Query (leader) PDB : 1RBO; Ligand: CAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1rbo.bio1) has 132 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RBO; Ligand: CAP; 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: 1rbo.bio1) has 132 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RBO; Ligand: CAP; 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: 1rbo.bio1) has 132 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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