Receptor
PDB id Resolution Class Description Source Keywords
5T7H 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DIMERIC YEAST ISO-1-CYTOCHROME C WITH C SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) CYTOCHROME C PEROXIDASE ACTIVITY CYMAL6 ELECTRON TRANSPOR
Ref.: CYTOCHROME C CAN FORM A WELL-DEFINED BINDING POCKET HYDROCARBONS. J. AM. CHEM. SOC. V. 138 16770 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM B:205;
D:203;
A:205;
C:204;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:201;
B:201;
A:203;
C:201;
B:202;
C:202;
B:203;
D:201;
A:202;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZE7 D:202;
B:204;
C:203;
A:204;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
184.318 C12 H24 O C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GD6 1.2 Å NON-ENZYME: OTHER CYTOCHROME C IN COMPLEX WITH SULFONATO-CALIX[8]ARENE, H3 FOR AMMONIUM SULFATE SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) CALIXARENE SCAFFOLD SUPRAMOLECULAR ASSEMBLY OXIDOREDUCTA
Ref.: AUTO-REGULATED PROTEIN ASSEMBLY ON A SUPRAMOLECULAR SCAFFOLD. ANGEW. CHEM. INT. ED. ENGL. V. 57 13764 2018
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6GD6 - EVB C56 H48 O32 S8 c1c(cc2c(c....
2 5KLU - 6UZ C23 H42 O11 C=CCCCCCCC....
3 5T7H - ZE7 C12 H24 O C1CCC(CC1)....
4 6S8Y - L0T C82 H44 N16 O34 S8 CC(=O)Nc1c....
5 6GD7 - EVB C56 H48 O32 S8 c1c(cc2c(c....
6 6RSJ - EVB C56 H48 O32 S8 c1c(cc2c(c....
7 6GD8 - EVB C56 H48 O32 S8 c1c(cc2c(c....
8 6RSI - EVB C56 H48 O32 S8 c1c(cc2c(c....
9 6EGZ - B4X C82 H132 O42 S4 COCCOCCOCC....
10 6RSL - EVB C56 H48 O32 S8 c1c(cc2c(c....
11 6RSK - EVB C56 H48 O32 S8 c1c(cc2c(c....
12 6SUY - LVT C36 H32 O24 S4 c1c(cc2c(c....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6GD6 - EVB C56 H48 O32 S8 c1c(cc2c(c....
2 5KLU - 6UZ C23 H42 O11 C=CCCCCCCC....
3 5T7H - ZE7 C12 H24 O C1CCC(CC1)....
4 6S8Y - L0T C82 H44 N16 O34 S8 CC(=O)Nc1c....
5 6GD7 - EVB C56 H48 O32 S8 c1c(cc2c(c....
6 6RSJ - EVB C56 H48 O32 S8 c1c(cc2c(c....
7 6GD8 - EVB C56 H48 O32 S8 c1c(cc2c(c....
8 6RSI - EVB C56 H48 O32 S8 c1c(cc2c(c....
9 6EGZ - B4X C82 H132 O42 S4 COCCOCCOCC....
10 6RSL - EVB C56 H48 O32 S8 c1c(cc2c(c....
11 6RSK - EVB C56 H48 O32 S8 c1c(cc2c(c....
12 6SUY - LVT C36 H32 O24 S4 c1c(cc2c(c....
13 4RSZ - CPT Cl2 H6 N2 Pt [NH3][Pt](....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6GD6 - EVB C56 H48 O32 S8 c1c(cc2c(c....
2 5KLU - 6UZ C23 H42 O11 C=CCCCCCCC....
3 5T7H - ZE7 C12 H24 O C1CCC(CC1)....
4 6S8Y - L0T C82 H44 N16 O34 S8 CC(=O)Nc1c....
5 6GD7 - EVB C56 H48 O32 S8 c1c(cc2c(c....
6 6RSJ - EVB C56 H48 O32 S8 c1c(cc2c(c....
7 6GD8 - EVB C56 H48 O32 S8 c1c(cc2c(c....
8 6RSI - EVB C56 H48 O32 S8 c1c(cc2c(c....
9 6EGZ - B4X C82 H132 O42 S4 COCCOCCOCC....
10 6RSL - EVB C56 H48 O32 S8 c1c(cc2c(c....
11 6RSK - EVB C56 H48 O32 S8 c1c(cc2c(c....
12 6SUY - LVT C36 H32 O24 S4 c1c(cc2c(c....
13 4RSZ - CPT Cl2 H6 N2 Pt [NH3][Pt](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZE7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZE7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ZE7; Similar ligands found: 127
No: Ligand Similarity coefficient
1 N9M 0.9370
2 LPA 0.9246
3 GC7 0.9196
4 DKA 0.9182
5 KNA 0.9182
6 9OD 0.9140
7 5UF 0.9130
8 27K 0.9125
9 HL6 0.9118
10 8AC 0.9107
11 KLE 0.9102
12 SB7 0.9095
13 DTB 0.9074
14 BSA 0.9068
15 5TO 0.9066
16 HRG 0.9049
17 0XR 0.9040
18 S0B 0.9038
19 MLZ 0.9031
20 7XA 0.9031
21 NOT 0.9024
22 KPV 0.9022
23 KLS 0.9014
24 N8C 0.9010
25 DAO 0.8990
26 IJ6 0.8982
27 EYJ 0.8981
28 D53 0.8977
29 HPK 0.8974
30 0QA 0.8971
31 0V7 0.8956
32 3CX 0.8954
33 DNN 0.8942
34 1Q2 0.8929
35 RDV 0.8921
36 6C8 0.8904
37 OJD 0.8898
38 OKS 0.8895
39 KAP 0.8886
40 3S9 0.8883
41 OCA 0.8879
42 6FG 0.8879
43 D26 0.8876
44 GHQ 0.8871
45 HJD 0.8869
46 HJ1 0.8865
47 6C5 0.8864
48 TBJ 0.8861
49 6C4 0.8858
50 HPX 0.8855
51 8YH 0.8852
52 381 0.8851
53 BSU 0.8847
54 RB7 0.8846
55 GB5 0.8843
56 OKP 0.8842
57 7KE 0.8839
58 SPD 0.8833
59 MFY 0.8831
60 FZ3 0.8826
61 IJ4 0.8826
62 IPJ 0.8826
63 ALY 0.8819
64 Q9C 0.8814
65 S0A 0.8804
66 3N0 0.8802
67 4TB 0.8793
68 U4G 0.8792
69 4DI 0.8783
70 1PB 0.8782
71 4BX 0.8775
72 0V8 0.8773
73 1N5 0.8770
74 CT0 0.8767
75 3H2 0.8764
76 IJ1 0.8763
77 F63 0.8755
78 Q86 0.8754
79 S8P 0.8753
80 SZ7 0.8749
81 19N 0.8747
82 GJG 0.8745
83 4YZ 0.8736
84 HAR 0.8734
85 IMI 0.8717
86 REG 0.8714
87 PBN 0.8710
88 9J6 0.8705
89 OGY 0.8705
90 D8Q 0.8705
91 P1J 0.8699
92 7HV 0.8699
93 DA2 0.8698
94 TPM 0.8698
95 GOE 0.8697
96 1Q1 0.8695
97 3KJ 0.8692
98 BOW 0.8684
99 4Z0 0.8678
100 N5B 0.8675
101 EYY 0.8675
102 JKK 0.8672
103 HDI 0.8667
104 D10 0.8664
105 N08 0.8664
106 49G 0.8660
107 5NR 0.8652
108 0H9 0.8646
109 M4N 0.8643
110 36M 0.8642
111 STV 0.8636
112 D25 0.8635
113 BTN 0.8634
114 NC4 0.8633
115 M12 0.8633
116 6N4 0.8623
117 2J3 0.8622
118 011 0.8622
119 SS9 0.8621
120 NRG 0.8607
121 N18 0.8592
122 FXY 0.8590
123 ZYC 0.8590
124 RAY 0.8581
125 BTI 0.8577
126 MGB 0.8556
127 3D3 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GD6; Ligand: EVB; 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: 6gd6.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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