Receptor
PDB id Resolution Class Description Source Keywords
3SBZ 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF APO-MMACHC (1-244), A HUMAN B12 PROCESS HOMO SAPIENS MMACHC CBLC COBALAMIN FLAVIN GLUTATHIONE FLAVIN REDUCTAOXIDOREDUCTASE MATURASE
Ref.: STRUCTURAL BASIS OF MULTIFUNCTIONALITY IN A VITAMIN B12-PROCESSING ENZYME. J.BIOL.CHEM. V. 286 29780 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:303;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MLI A:300;
A:301;
A:302;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SBZ 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF APO-MMACHC (1-244), A HUMAN B12 PROCESS HOMO SAPIENS MMACHC CBLC COBALAMIN FLAVIN GLUTATHIONE FLAVIN REDUCTAOXIDOREDUCTASE MATURASE
Ref.: STRUCTURAL BASIS OF MULTIFUNCTIONALITY IN A VITAMIN B12-PROCESSING ENZYME. J.BIOL.CHEM. V. 286 29780 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3SBZ - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3SBZ - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3SBZ - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 SIN 0.5 0.785714
4 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SBZ; Ligand: MLI; Similar sites found: 141
This union binding pocket(no: 1) in the query (biounit: 3sbz.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H8G CHT 0.00574 0.42693 None
2 3BY8 MLT 0.001351 0.40713 None
3 1NU4 MLA 0.01549 0.40532 None
4 1XHL NDP 0.0062 0.45973 0.793651
5 2YKX AKG 0.0004003 0.42746 1.5873
6 1UZN NAP 0.01038 0.42635 1.61943
7 2J0W ADP 0.001576 0.46906 1.98413
8 2V7T SAH 0.01864 0.46875 1.98413
9 4OYA 1VE 0.03529 0.45589 1.98413
10 4R33 SAH 0.01069 0.44844 1.98413
11 4R33 TRP 0.01069 0.44844 1.98413
12 1X54 4AD 0.01187 0.43562 1.98413
13 3VKX T3 0.03034 0.40932 1.98413
14 1QS0 TDP 0.04157 0.40151 1.98413
15 4UOH ADP 0.01826 0.40526 1.98676
16 3DDN HPV 0.0003359 0.48183 2.38095
17 3C1O NAP 0.004124 0.45918 2.38095
18 1I36 NAP 0.006306 0.44079 2.38095
19 3DAG FEG 0.01176 0.43729 2.38095
20 2NW9 FT6 0.003471 0.434 2.38095
21 1IYE PGU 0.01863 0.43335 2.38095
22 3KJI ADP 0.01756 0.41501 2.38095
23 2VWT PYR 0.006619 0.41403 2.38095
24 1MG1 MAL 0.03238 0.41021 2.38095
25 4WVJ MAL 0.01508 0.40232 2.38095
26 1PR9 NAP 0.002061 0.48617 2.45902
27 3ZLM ANP 0.02066 0.41524 2.65957
28 1E7S NAP 0.003421 0.47332 2.77778
29 1ZFJ IMP 0.03444 0.45571 2.77778
30 4G10 GSH 0.007585 0.4331 2.77778
31 3B9Z CO2 0.0006973 0.41231 2.77778
32 4NAO AKG 0.001495 0.40688 2.77778
33 1YOA FMN 0.004684 0.43135 3.14465
34 3UBW 6SP 0.0002198 0.50821 3.1746
35 3U5S FAD 0.002296 0.46693 3.1746
36 3FPZ AHZ 0.03044 0.45257 3.1746
37 1KBJ FMN 0.009676 0.44166 3.1746
38 2PTZ PAH 0.01945 0.4128 3.1746
39 4HVK PMP 0.0142 0.41054 3.1746
40 3OZG SSI 0.01677 0.41601 3.2
41 3PNL ADP 0.008428 0.44009 3.31754
42 1SC3 MLI 0.004128 0.40237 3.40909
43 3CBG 4FE 0.008636 0.40885 3.44828
44 1RYI GOA 0.0008649 0.47698 3.57143
45 2QIA U20 0.01106 0.46457 3.57143
46 4N02 FNR 0.04561 0.42987 3.57143
47 3CL7 HYN 0.01625 0.4286 3.57143
48 2Q3M MLA 0.00385 0.41658 3.57143
49 1TO9 HMH 0.00694 0.41657 3.57143
50 1RRC ADP 0.02727 0.41405 3.57143
51 4HGP KDO 0.01143 0.4491 3.88889
52 3VHZ L2P GLC MAN SGA 0.01582 0.46377 3.96825
53 3VHZ SOG 0.01413 0.46377 3.96825
54 4GYW UDP 0.01436 0.4405 3.96825
55 2AEB ABH 0.01915 0.43554 3.96825
56 1O9U ADZ 0.001988 0.42952 3.96825
57 4RNV HBA 0.01122 0.42666 3.96825
58 4USQ FAD 0.02998 0.42567 3.96825
59 4RNV FMN 0.01167 0.42483 3.96825
60 1XX4 BAM 0.003556 0.41813 3.96825
61 4CIB 7UZ 0.0002073 0.41311 3.96825
62 4BAS GNP 0.04646 0.40061 4.0201
63 2PWY SAH 0.0004286 0.50763 4.26357
64 2DKH 3HB 0.01389 0.44864 4.36508
65 1Q3Q ANP 0.02535 0.4469 4.36508
66 3L24 GOA 0.00529 0.41035 4.36508
67 1H0C AOA 0.001613 0.40357 4.36508
68 4DVE BTN 0.00229 0.45143 4.54545
69 2F7C CCU 0.001364 0.45313 4.72103
70 3TKA CTN 0.0008348 0.48814 4.7619
71 3Q9T FAY 0.003619 0.47901 4.7619
72 2ZWS PLM 0.0007126 0.47217 4.7619
73 2EFJ SAH 0.001456 0.47076 4.7619
74 2YVF NAD 0.01967 0.45568 4.7619
75 2YVF FAD 0.01917 0.45568 4.7619
76 4DQ2 BTX 0.006626 0.45438 4.7619
77 3WJP ANP 0.006169 0.44158 4.7619
78 4O8A 2OP 0.001307 0.43772 4.7619
79 1RY2 AMP 0.03774 0.411 4.7619
80 3ZPG 5GP 0.00555 0.40941 4.7619
81 1KC7 PPR 0.002749 0.40075 4.7619
82 3U7Y FLC 0.005167 0.43375 4.80349
83 2FWP ICR 0.005045 0.46801 4.91803
84 2FWP CIT 0.04748 0.41176 4.91803
85 1H9G COA MYR 0.04656 0.4075 4.93827
86 2R00 OEG 0.001759 0.40135 5.05952
87 2ZJ3 G6P 0.00002502 0.5635 5.15873
88 1R37 NAD 0.0008941 0.5066 5.15873
89 2GDZ NAD 0.0009075 0.50077 5.15873
90 2C31 TZD 0.0115 0.47424 5.15873
91 2C31 ADP 0.01124 0.47424 5.15873
92 3UH0 TSB 0.006314 0.44811 5.15873
93 1YAG ATP 0.02988 0.41349 5.15873
94 3ZGE ASP 0.002414 0.41095 5.15873
95 1TUV VK3 0.001252 0.43857 5.26316
96 3IHB TRS 0.006831 0.4535 5.55556
97 5YAS FAC 0.01062 0.41914 5.55556
98 3E4O SIN 0.01168 0.40907 5.55556
99 2G36 TRP 0.01315 0.40663 5.55556
100 1TDF FAD 0.03903 0.43006 5.6962
101 3AHC TPP 0.005514 0.45987 5.95238
102 2H6B 3C4 0.02912 0.44219 6
103 4A3X LAT 0.0008419 0.44632 6.1674
104 2BLE 5GP 0.02201 0.45165 6.34921
105 1GAD NAD 0.01834 0.42868 6.34921
106 2J8Z NAP 0.02538 0.42387 6.34921
107 3A8U PLP 0.01597 0.40263 6.34921
108 1T0S BML 0.003661 0.40457 6.97674
109 1FDJ 13P 0.0008779 0.46216 7.14286
110 3FED BIX 0.004858 0.44477 7.14286
111 1FDJ 2FP 0.003911 0.4427 7.14286
112 1P9P SAH 0.04683 0.40193 7.27969
113 4LSJ LSJ 0.01249 0.42974 7.53968
114 2YD6 FLC 0.001216 0.48003 7.54717
115 1NX4 AKG 0.003539 0.4336 7.69231
116 1FIQ MTE 0.001881 0.48426 7.93651
117 1FIQ SAL 0.002118 0.48426 7.93651
118 1FIQ FAD 0.01379 0.44369 7.93651
119 4LWA Q13 0.03131 0.42951 7.93651
120 3BLI ACO 0.0225 0.41833 7.93651
121 4OK9 HIS 0.02966 0.40731 8.05369
122 4G1V FAD 0.01022 0.44323 8.33333
123 1HEX NAD 0.01498 0.4346 8.33333
124 2WM1 13P 0.01812 0.40282 8.73016
125 3S9K CIT 0.01742 0.41161 9.32203
126 1KHT AMP 0.004601 0.43411 9.375
127 2P1M IHP 0.01486 0.43204 10
128 2W1A TSA 0.01148 0.41751 10.3175
129 1JA9 PYQ 0.008599 0.44848 10.9489
130 1JA9 NDP 0.03282 0.44653 10.9489
131 2D37 NAD 0.04331 0.41041 11.3636
132 2D37 FMN 0.04101 0.41041 11.3636
133 3WKX FUB 0.01063 0.40789 11.5079
134 1SS4 GSH 0.00433 0.44032 11.7647
135 1SS4 CIT 0.007758 0.42466 11.7647
136 2XI7 XI7 0.01123 0.41234 13.0435
137 2Q97 ATP 0.01175 0.43274 13.1783
138 2XDQ MGX 0.005841 0.40841 14.2857
139 3VPD BUA 0.004528 0.43496 15.4762
140 3VPD CIT 0.002643 0.43323 15.4762
141 1UO5 PIH 0.006211 0.42522 17.6471
Pocket No.: 2; Query (leader) PDB : 3SBZ; Ligand: MLI; 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: 3sbz.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3SBZ; Ligand: MLI; 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: 3sbz.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3SBZ; Ligand: MLI; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 3sbz.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KPH SAH 0.03108 0.408 3.13589
2 3F6R FMN 0.01202 0.40247 9.45946
Pocket No.: 5; Query (leader) PDB : 3SBZ; Ligand: MLI; 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: 3sbz.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3SBZ; Ligand: MLI; 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: 3sbz.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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