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 199 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 166 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 141 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
Ligand no: 1; Ligand: MCH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MCH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G4Q; Ligand: MCH; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 3g4q.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4INB 1F6 0.002787 0.4359 None
2 4MUV PCG 0.007712 0.40911 None
3 2A1L PCW 0.03842 0.40566 None
4 4C3Y FAD 0.03714 0.40558 2.05479
5 2QZT PLM 0.01676 0.40939 2.7027
6 5HSA FAS 0.00884 0.43768 3.42466
7 5LGA 6VH 0.02164 0.41092 3.42466
8 4WQ2 3SU 0.011 0.40392 3.42466
9 1ZDT PEF 0.02287 0.40143 3.42466
10 1HV9 UD1 0.01947 0.40745 4.10959
11 2QZO KN1 0.001923 0.44151 4.79452
12 2QE4 JJ3 0.01644 0.43047 4.79452
13 2BJ4 OHT 0.008637 0.41262 4.79452
14 4MG7 27H 0.01326 0.4001 4.79452
15 4QWT ACD 0.01231 0.41322 5.47945
16 4M8E 29V 0.01323 0.40716 5.47945
17 4POJ 2VP 0.0162 0.40448 5.47945
18 4ZBR DIF 0.001701 0.46374 6.16438
19 4ZBR NPS 0.001598 0.46374 6.16438
20 2I0G I0G 0.02366 0.42142 6.16438
21 5CSD ACD 0.02245 0.41414 6.16438
22 1XVB BHL 0.02933 0.40819 6.16438
23 1U3R 338 0.01087 0.40416 6.16438
24 3VRV YSD 0.02288 0.42064 6.84932
25 5AG3 3EB 0.01041 0.40092 6.84932
26 2E2R 2OH 0.01859 0.41425 7.53425
27 4GNI ATP 0.006089 0.41389 7.53425
28 4QXR 1YE 0.01229 0.4233 8.21918
29 1FM9 9CR 0.007533 0.41543 8.21918
30 2PD4 NAD 0.02939 0.40523 8.21918
31 3OJF NDP 0.03117 0.40393 8.21918
32 1RDT L79 0.01457 0.40181 8.21918
33 2PD4 DCN 0.03556 0.40101 8.21918
34 3OJF IMJ 0.04698 0.40026 8.21918
35 2Z7I 742 0.0476 0.41481 8.90411
36 3V49 PK0 0.01594 0.40631 8.90411
37 5ECP ATP 0.04391 0.40263 9.58904
38 2IYA ZIO 0.0118 0.41554 10.274
39 1P7T PYR 0.01449 0.40464 10.9589
40 5LXT GTP 0.04897 0.41575 11.6438
41 3RYC GTP 0.02004 0.40925 11.6438
42 5ITZ GTP 0.01714 0.40759 11.6438
43 5L7G 6QE 0.0125 0.40835 13.0137
44 5IR4 ZPE 0.01449 0.42667 13.6986
45 1OLM VTQ 0.01553 0.40831 13.6986
46 1SR7 MOF 0.02282 0.40643 15.0685
47 4OAR 2S0 0.0118 0.40617 15.0685
48 3HRD FAD 0.03816 0.40496 15.7534
Pocket No.: 2; Query (leader) PDB : 3G4Q; Ligand: MCH; 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: 3g4q.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3G4Q; Ligand: MCH; 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: 3g4q.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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