Receptor
PDB id Resolution Class Description Source Keywords
3G4U 2.1 Å NON-ENZYME: TRANSPORT LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HEMOG WILD TYPE WITH CO BOUND TO HEME AND DICHLOROPROPANE BOUND TC AVITY SCAPHARCA INAEQUIVALVIS OXYGEN TRANSPORT ALLOSTERY OXYGEN AFFINITY CYTOPLASM HEMMETAL-BINDING OXYGEN STORAGE/TRANSPORT OXYGEN BINDING TR
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
0CL A:151;
B:150;
 Valid;
Valid;
 none;
none;
 submit data
112.986 C3 H6 Cl2 C(CCl...
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: 0CL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0CL 1 1
2 DCE 0.5 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: 0CL; Similar ligands found: 88
No: Ligand Similarity coefficient
1 BBU 1.0000
2 9A4 0.9965
3 3CL 0.9851
4 13D 0.9840
5 9A7 0.9787
6 CRD 0.9686
7 PUT 0.9644
8 PE9 0.9612
9 XAP 0.9609
10 PXO 0.9536
11 BRJ 0.9505
12 ETX 0.9497
13 BXO 0.9497
14 BUB 0.9484
15 OSM 0.9461
16 AML 0.9422
17 7CL 0.9390
18 NBN 0.9350
19 4HA 0.9349
20 5BR 0.9325
21 GLY 0.9309
22 3BB 0.9292
23 NOE 0.9284
24 FAH 0.9269
25 ITU 0.9258
26 R3W 0.9256
27 GOA 0.9252
28 PPI 0.9241
29 GLV 0.9230
30 EDO 0.9226
31 F3V 0.9196
32 BUA 0.9190
33 BU4 0.9188
34 AKR 0.9172
35 BMD 0.9168
36 GXV 0.9158
37 SLP 0.9154
38 3GR 0.9149
39 BAL 0.9149
40 NIE 0.9143
41 CYS 0.9141
42 ISU 0.9137
43 DSS 0.9114
44 MSF 0.9101
45 GOL 0.9092
46 HVB 0.9089
47 F50 0.9079
48 BXA 0.9075
49 BUQ 0.9057
50 MTG 0.9052
51 AOA 0.9043
52 D2P 0.9037
53 ABA 0.9032
54 CP2 0.9020
55 HAE 0.9018
56 MEU 0.9014
57 1BP 0.9009
58 1KA 0.8990
59 QPT 0.8989
60 3BR 0.8986
61 EGD 0.8962
62 SAR 0.8961
63 HE2 0.8958
64 CB0 0.8941
65 1SP 0.8929
66 J3K 0.8927
67 MTD 0.8913
68 3OH 0.8909
69 HP6 0.8907
70 O8Y 0.8887
71 BRP 0.8863
72 2HA 0.8849
73 FW5 0.8834
74 AXO 0.8827
75 3HL 0.8816
76 LEA 0.8807
77 ATO 0.8787
78 TSZ 0.8759
79 TCV 0.8751
80 MMU 0.8749
81 ABU 0.8742
82 SSN 0.8720
83 2A1 0.8719
84 NMU 0.8710
85 IVA 0.8699
86 MGX 0.8681
87 HV2 0.8650
88 DE2 0.8529
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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