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Receptor
PDB id Resolution Class Description Source Keywords
2O5L 1.7 Å NON-ENZYME: TRANSPORT MANGANESE HORSE HEART MYOGLOBIN, METHANOL MODIFIED EQUUS CABALLUS MANGANESE MYOGLOBIN MANGANESE PROTOPORPHYRIN IX METHANOL HEART OXYGEN STORAGE-TRANSPORT COMPLEX
Ref.: CRYSTAL STRUCTURES OF MANGANESE- AND COBALT-SUBSTIT MYOGLOBIN IN COMPLEX WITH NO AND NITRITE REVEAL UNU LIGAND CONFORMATIONS. J.INORG.BIOCHEM. V. 102 216 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MNR X:154;
Valid;
none;
submit data
615.58 C34 H32 Mn N4 O4 Cc1c2...
MOH X:160;
Invalid;
none;
submit data
32.042 C H4 O CO
SO4 X:157;
X:158;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2O5L 1.7 Å NON-ENZYME: TRANSPORT MANGANESE HORSE HEART MYOGLOBIN, METHANOL MODIFIED EQUUS CABALLUS MANGANESE MYOGLOBIN MANGANESE PROTOPORPHYRIN IX METHANOL HEART OXYGEN STORAGE-TRANSPORT COMPLEX
Ref.: CRYSTAL STRUCTURES OF MANGANESE- AND COBALT-SUBSTIT MYOGLOBIN IN COMPLEX WITH NO AND NITRITE REVEAL UNU LIGAND CONFORMATIONS. J.INORG.BIOCHEM. V. 102 216 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
2 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
3 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
4 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
5 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
6 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
7 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
8 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
5 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
6 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
7 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
8 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MNR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MNR 1 1
2 COH 0.408 0.968254
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O5L; Ligand: MNR; Similar sites found with APoc: 132
This union binding pocket(no: 1) in the query (biounit: 2o5l.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 1NU4 MLA None
3 5XJ7 87O None
4 5VOM 9GY None
5 4WG0 CHD None
6 5KZV HCD None
7 1SR7 MOF None
8 5TVI O8N None
9 4R6W PC None
10 4G86 BNT None
11 4WGF HX2 1.96078
12 3X1M COA 1.96078
13 1PZO CBT 1.96078
14 1H70 CIR 1.96078
15 5TK8 7D5 1.96078
16 6BQC LOP 1.96078
17 6BR9 PGV 1.96078
18 4EOX 0S5 1.96078
19 1RV1 IMZ 2.35294
20 3R1V AZB 2.3622
21 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.61438
22 5UWA 8ND 2.61438
23 3TL1 JRO 2.61438
24 3STD MQ0 2.61438
25 6BR8 PGV 3.26797
26 3WYJ H78 3.26797
27 3O01 DXC 3.26797
28 5C1M OLC 3.92157
29 1YOK P6L 3.92157
30 3LLI FAD 3.92157
31 3ANY 2A3 3.92157
32 1ZDU P3A 3.92157
33 3V1S 0LH 3.92157
34 1YUC EPH 3.92157
35 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 4
36 3RV5 DXC 4.49438
37 2HFK E4H 4.57516
38 5C9J DAO 4.57516
39 1UUY PPI 4.57516
40 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 4.57516
41 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 4.57516
42 3OKI OKI 4.57516
43 3GFZ FMN 4.57516
44 3JWH SAH 4.57516
45 4OIV XX9 4.57516
46 4LH7 NMN 4.57516
47 1VLH PNS 4.57516
48 6GMN F4E 4.80769
49 2GWH PCI 5.22876
50 5LX9 OLB 5.22876
51 3QUZ QUV 5.22876
52 5UGW GSH 5.22876
53 3OQJ 3CX 5.22876
54 3SCM LGN 5.22876
55 4XCP PLM 5.22876
56 2HFP NSI 5.22876
57 6AD9 KK4 5.22876
58 4V3I ASP LEU THR ARG PRO 5.88235
59 2QJY SMA 5.88235
60 6CGN DA 5.88235
61 4OB6 S2T 5.88235
62 3CH6 311 5.88235
63 3CH6 NAP 5.88235
64 6ESN BWE 5.88235
65 3WCA FPS 5.88235
66 4YSX E23 6.53595
67 4OYA 1VE 6.53595
68 3QCP FAD 6.53595
69 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 6.53595
70 3KO0 TFP 6.93069
71 3NTY 5P3 7.18954
72 3SQP 3J8 7.18954
73 2BJ4 OHT 7.18954
74 5WL1 D3D 7.18954
75 2QE4 JJ3 7.18954
76 4X6F 3XU 7.18954
77 5MBC FMN 7.18954
78 3NTY NAP 7.18954
79 5AAV GW5 7.18954
80 3ROE THM 7.84314
81 4L2I NAD 7.84314
82 3HUJ AGH 7.84314
83 5UC9 MYR 7.84314
84 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 7.84314
85 5V4R MGT 8.02469
86 2OBD PCW 8.49673
87 4P42 PEE 8.49673
88 2OBF SAH 8.49673
89 1R6N 434 8.53081
90 3KP6 SAL 8.60927
91 2IYG FMN 8.87097
92 1YRX FMN 9.09091
93 3NJQ NJQ 9.15033
94 4KWD JF2 9.15033
95 3VRV YSD 9.15033
96 5ZMY TAR 9.80392
97 5BYK OAQ 10.4575
98 5BYK A3P 10.4575
99 3Q8G PEE 10.4575
100 1N8V BDD 10.7143
101 5IXK 6EW 11.1111
102 2FDW D3G 11.1111
103 5W7B MYR 11.1111
104 5EEH P9P 11.1111
105 5ZCO TGL 11.1111
106 5IJJ I6P 11.1111
107 1RL4 BL5 11.1111
108 5AZC PGT 11.3333
109 1AUA BOG 11.7647
110 2YLD CMO 12.5984
111 2IBZ SMA 13.0719
112 3CXH SMA 13.0719
113 1EZV SMA 13.0719
114 3E70 GDP 13.7255
115 1B4N GUA 14.3791
116 4XU6 TDA 14.7619
117 5HCN DAO 15.0327
118 5OSW DIU 15.0327
119 2WUF KEM 15.0327
120 1XDS SAM 15.0327
121 4Y9J UCC 15.6863
122 5MWE TCE 15.7143
123 2A1L PCW 16.9935
124 1TO9 HMH 16.9935
125 2VWA PTY 17.8218
126 5CSD ACD 18.3007
127 4ORM 2V6 23.5294
128 4ORM ORO 23.5294
129 4ORM FMN 23.5294
130 3PXP MYR 24.8366
131 5CHR 4NC 26.2774
132 4RJD TFP 28.7879
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