Receptor
PDB id Resolution Class Description Source Keywords
3G4V 2.1 Å NON-ENZYME: TRANSPORT LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HEMOG WILD TYPE WITH CO BOUND TO HEME AND CHLOROPENTANE BOUND TO C AVITY SCAPHARCA INAEQUIVALVIS OXYGEN TRANSPORT ALLOSTERY OXYGEN AFFINITY CYTOPLASM HEMMETAL-BINDING OXYGEN STORAGE/TRANSPORT OXYGEN BINDING
Ref.: LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIME STUDIES BY TIME-RESOLVED CRYSTALLO-GRAPHY, XE BINDI COMPUTATIONAL ANALYSIS. STRUCTURE V. 17 1494 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7CL A:150;
B:151;
 Valid;
Valid;
 none;
none;
 submit data
106.594 C5 H11 Cl CCCCC...
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...
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: 7CL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 7CL 1 1
2 HEX 0.538462 0.692308
3 OCT 0.4375 0.6
4 HP6 0.4375 0.642857
5 D10 0.411765 0.6
6 LFA 0.411765 0.6
7 R16 0.411765 0.6
8 TWT 0.411765 0.6
9 TRD 0.411765 0.6
10 MYS 0.411765 0.6
11 DD9 0.411765 0.6
12 C14 0.411765 0.6
13 D12 0.411765 0.6
14 8K6 0.411765 0.6
15 UND 0.411765 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 7CL; Similar ligands found: 70
No: Ligand Similarity coefficient
1 PUT 1.0000
2 PE9 1.0000
3 AML 1.0000
4 BXO 0.9938
5 ETX 0.9737
6 NBN 0.9737
7 4HA 0.9712
8 O8Y 0.9623
9 XAP 0.9611
10 5BR 0.9571
11 9A7 0.9496
12 BMD 0.9475
13 3CL 0.9474
14 ABU 0.9462
15 YIV 0.9449
16 LEA 0.9432
17 3BB 0.9413
18 1KA 0.9413
19 0CL 0.9390
20 ITU 0.9363
21 SLP 0.9357
22 BBU 0.9324
23 FW5 0.9316
24 BAL 0.9316
25 HE2 0.9292
26 1SP 0.9288
27 13D 0.9265
28 BUB 0.9262
29 SSN 0.9251
30 CYS 0.9242
31 BU4 0.9241
32 3GR 0.9224
33 266 0.9215
34 CRD 0.9200
35 MEU 0.9198
36 SGL 0.9171
37 SIN 0.9111
38 DAV 0.9111
39 A8C 0.9108
40 16D 0.9071
41 PG0 0.9064
42 FUM 0.9050
43 3SS 0.9044
44 SAR 0.9032
45 HX2 0.9022
46 GOL 0.9010
47 DQY 0.9009
48 6NA 0.9004
49 HCS 0.9001
50 SHO 0.8997
51 NVA 0.8997
52 GXV 0.8969
53 4SD 0.8963
54 PG3 0.8961
55 2HA 0.8950
56 VKC 0.8908
57 D2P 0.8899
58 HSE 0.8886
59 HTX 0.8875
60 BHL 0.8868
61 BHL BHL 0.8868
62 HE4 0.8857
63 4MV 0.8853
64 BUQ 0.8836
65 HDA 0.8806
66 IHG 0.8791
67 NMG 0.8750
68 SHF 0.8706
69 DTT 0.8590
70 H95 0.8574
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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