Receptor
PDB id Resolution Class Description Source Keywords
3g4r 1.6 Å NON-ENZYME: TRANSPORT LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HEMOGLOBIN: WILD TYPE WITH CO BOUND TO HEME AND D ICHLOROETHANE BOUND TO THE XE4 CAVITY SCAPHARCA INAEQUIVALVIS OXYGEN TRANSPORT ALLOSTERY OXYGEN AFFINITY CYTOPLASM HEME IRON METAL-BINDING OXYGEN STORAGE/TRANSPORT OXYGENBINDING TRANSPORT
Ref.: LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HBI: STUDIES BY TIME-RESOLVED CRYSTALLO-GRAPHY, XE BINDING, AND COMPUTATIONAL ANALYSIS. STRUCTURE V. 17 1494 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMO A:148;
B:148;
 Invalid;
Invalid;
 none;
none;
 submit data
28.01 C O [C-]#...
DCE A:150;
B:151;
 Valid;
Valid;
 none;
none;
 submit data
98.959 C2 H4 Cl2 C(CCl...
HEM A:147;
B:147;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G4Q 1.6 Å NON-ENZYME: TRANSPORT LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HEMOGLOBIN: WILD TYPE WITH CO BOUND TO HEME AND CHLOROFORM B OUND TO THE XE4 CAVITY SCAPHARCA INAEQUIVALVIS OXYGEN TRANSPORT ALLOSTERY OXYGEN AFFINITY CYTOPLASM HEME IRON METAL-BINDING OXYGEN STORAGE/TRANSPORT OXYGENBINDING TRANSPORT
Ref.: LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HBI: STUDIES BY TIME-RESOLVED CRYSTALLO-GRAPHY, XE BINDING, AND COMPUTATIONAL ANALYSIS. STRUCTURE V. 17 1494 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DCE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DCE 1 1
2 0CL 0.5 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: DCE; Similar ligands found: 67
No: Ligand Similarity coefficient
1 OSM 1.0000
2 3BR 1.0000
3 BRJ 1.0000
4 EDO 0.9870
5 AXO 0.9818
6 QPT 0.9718
7 GLY 0.9659
8 NOE 0.9567
9 CRD 0.9465
10 PXO 0.9428
11 3CL 0.9424
12 13D 0.9405
13 CB0 0.9393
14 9A4 0.9281
15 9A7 0.9237
16 ATO 0.9235
17 1BP 0.9226
18 BRP 0.9215
19 BBU 0.9195
20 F3V 0.9171
21 TCV 0.9149
22 TSZ 0.9140
23 HAE 0.9129
24 MGX 0.9100
25 NMU 0.9095
26 PPI 0.9082
27 2A1 0.9073
28 AKR 0.9063
29 HVB 0.9047
30 CP2 0.9047
31 GLV 0.9042
32 FAH 0.9023
33 BBX 0.9004
34 AGU 0.9002
35 NIE 0.8993
36 J3K 0.8990
37 GOA 0.8987
38 61G 0.8981
39 F50 0.8975
40 R3W 0.8970
41 NHY 0.8969
42 BXO 0.8952
43 ALA 0.8949
44 HP4 0.8916
45 2A3 0.8914
46 MSM 0.8900
47 SO2 0.8894
48 73M 0.8891
49 GOL 0.8867
50 BXA 0.8830
51 2HA 0.8818
52 MEU 0.8784
53 PE9 0.8784
54 SAR 0.8778
55 PUT 0.8769
56 MMU 0.8749
57 N2O 0.8715
58 XAP 0.8713
59 BUA 0.8705
60 ETX 0.8700
61 CPT 0.8687
62 ABA 0.8658
63 BAL 0.8652
64 ITU 0.8635
65 BU4 0.8620
66 BUB 0.8594
67 GXV 0.8587
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G4Q; Ligand: MCH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3g4q.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3G4Q; Ligand: MCH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3g4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3G4Q; Ligand: MCH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3g4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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