Receptor
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
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-]#...
HEM A:147;
B:147;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MCH A:151;
B:150;
B:152;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
119.378 C H Cl3 C(Cl)...
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: MCH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MCH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MCH; Similar ligands found: 60
No: Ligand Similarity coefficient
1 AF3 1.0000
2 VN4 1.0000
3 KCS 1.0000
4 BEF 1.0000
5 2PO 0.9742
6 78T 0.9725
7 SEY 0.9638
8 IPA 0.9612
9 ACM 0.9484
10 ACT 0.9406
11 CP2 0.9395
12 BRP 0.9376
13 61G 0.9345
14 TSZ 0.9251
15 2A3 0.9247
16 J3K 0.9245
17 WO6 0.9233
18 CB0 0.9158
19 F3V 0.9157
20 ATO 0.9146
21 F50 0.9141
22 HVB 0.9137
23 TCV 0.9128
24 ALA 0.9120
25 1BP 0.9088
26 2A1 0.9086
27 FAH 0.9069
28 PPI 0.9060
29 9XN 0.9060
30 73M 0.9058
31 GLV 0.9049
32 GOA 0.9045
33 2PA 0.9041
34 ART 0.9018
35 MSM 0.9005
36 NIE 0.8992
37 BRJ 0.8982
38 PEJ 0.8981
39 GLY 0.8975
40 AGU 0.8967
41 HAE 0.8965
42 AKR 0.8956
43 MGX 0.8952
44 GB 0.8949
45 03S 0.8947
46 R3W 0.8938
47 DTZ 0.8928
48 OSM 0.8917
49 ABA 0.8902
50 NHY 0.8893
51 FUS 0.8887
52 2HP 0.8884
53 GXV 0.8866
54 CPT 0.8837
55 FPO 0.8802
56 TBU 0.8797
57 ALF 0.8784
58 3GR 0.8779
59 BF4 0.8609
60 CYS 0.8561
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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