Receptor
PDB id Resolution Class Description Source Keywords
4m4b 2 Å NON-ENZYME: TRANSPORT HUMAN HEMOGLOBIN NITROETHANE MODIFIED HOMO SAPIENS R-STATE HUMAN HEMOGLOBIN NITROETHANE MODIFIED OXYGEN TRAN
Ref.: DEGRADATION OF HUMAN HEMOGLOBIN BY ORGANIC C-NITROS COMPOUNDS. CHEM.COMMUN.(CAMB.) V. 49 11179 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NOE A:203;
 Valid;
 none;
 submit data
59.067 C2 H5 N O CCN=O
HEM A:201;
B:201;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
GOL A:202;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D5Z 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF T-STATE HUMAN HEMOGLOBIN COMPLEXED WITH THREE L35 MOLECULES HOMO SAPIENS HEMOGLOBIN L35 ALLOSTERIC EFFECTOR CRYSTAL STRUCTURE OXYGEN STORAGE/TRANSPORT COMPLEX
Ref.: R-STATE HAEMOGLOBIN WITH LOW OXYGEN AFFINITY: CRYSTAL STRUCTURES OF DEOXY HUMAN AND CARBONMONOXY HORSE HAEMOGLOBIN BOUND TO THE EFFECTOR MOLECULE L35 J.MOL.BIOL. V. 356 790 2006
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 4NI1 - 2JX C10 H9 N3 O2 S c1ccc2c(c1....
2 2D60 - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
3 1G9V - RQ3 C20 H23 N O4 Cc1cc(cc(c....
4 5KDQ - KOH C12 H11 Cl N2 O3 c1cc(c(cc1....
5 3WHM - O4B C12 H24 O6 C1COCCOCCO....
6 7JJQ - K7M C9 H13 N O C[C@H](Cc1....
7 4NI0 - 2P3 C10 H9 N3 O2 S c1ccc2c(c1....
8 4M4B - NOE C2 H5 N O CCN=O
9 5E6E - MBN C7 H8 Cc1ccccc1
10 2D5Z - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
11 5E29 - 5JN C22 H26 N2 O7 Cc1cc(cc(c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 4NI1 - 2JX C10 H9 N3 O2 S c1ccc2c(c1....
2 2D60 - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
3 1G9V - RQ3 C20 H23 N O4 Cc1cc(cc(c....
4 5KDQ - KOH C12 H11 Cl N2 O3 c1cc(c(cc1....
5 3WHM - O4B C12 H24 O6 C1COCCOCCO....
6 7JJQ - K7M C9 H13 N O C[C@H](Cc1....
7 4NI0 - 2P3 C10 H9 N3 O2 S c1ccc2c(c1....
8 4M4B - NOE C2 H5 N O CCN=O
9 5E6E - MBN C7 H8 Cc1ccccc1
10 2D5Z - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
11 5E29 - 5JN C22 H26 N2 O7 Cc1cc(cc(c....
12 2D5X - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 4M4B - NOE C2 H5 N O CCN=O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NOE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NOE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NOE; Similar ligands found: 81
No: Ligand Similarity coefficient
1 EDO 1.0000
2 GLY 1.0000
3 BRJ 0.9868
4 OSM 0.9865
5 AXO 0.9773
6 PXO 0.9645
7 DCE 0.9567
8 9A4 0.9523
9 CRD 0.9484
10 FAH 0.9481
11 PPI 0.9471
12 QPT 0.9469
13 GLV 0.9434
14 3CL 0.9416
15 2A1 0.9393
16 ALA 0.9384
17 F3V 0.9360
18 NIE 0.9346
19 3BR 0.9340
20 HAE 0.9310
21 2A3 0.9295
22 0CL 0.9284
23 HP4 0.9276
24 GOA 0.9271
25 9A7 0.9255
26 NMU 0.9253
27 13D 0.9239
28 61G 0.9236
29 AKR 0.9229
30 MGX 0.9212
31 AGU 0.9207
32 BBX 0.9199
33 MSM 0.9190
34 NHY 0.9183
35 SO2 0.9176
36 BRP 0.9172
37 CB0 0.9163
38 HVB 0.9152
39 BBU 0.9150
40 F50 0.9145
41 N2O 0.9130
42 R3W 0.9114
43 TSZ 0.9108
44 GOL 0.9066
45 ATO 0.9060
46 J3K 0.8994
47 CP2 0.8993
48 1BP 0.8981
49 AF3 0.8977
50 BXA 0.8973
51 TCV 0.8964
52 BUA 0.8934
53 IPA 0.8914
54 BAL 0.8914
55 ACT 0.8912
56 78T 0.8879
57 3GR 0.8874
58 SEY 0.8863
59 BEF 0.8862
60 ACM 0.8851
61 BU4 0.8824
62 OXL 0.8822
63 AOA 0.8806
64 PUT 0.8797
65 MEU 0.8793
66 3OH 0.8758
67 2PO 0.8741
68 PYR 0.8738
69 XAP 0.8696
70 DAL 0.8695
71 SAR 0.8689
72 3BB 0.8675
73 ETX 0.8651
74 2HA 0.8641
75 BXO 0.8636
76 LAC 0.8611
77 EGD 0.8599
78 MMU 0.8590
79 KCS 0.8575
80 ETF 0.8571
81 4HA 0.8564
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2d5z.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
3 1NU4 MLA 11.3402
4 1NU4 MLA 11.3402
5 1NU4 MLA 11.3402
Pocket No.: 2; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2d5z.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
3 1NU4 MLA 11.3402
4 1NU4 MLA 11.3402
5 1NU4 MLA 11.3402
Pocket No.: 3; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 2d5z.bio1) has 88 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
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