Receptor
PDB id Resolution Class Description Source Keywords
3PM5 2.3 Å EC: 1.14.12.21 CRYSTAL STRUCTURE OF BOXB IN MIXED VALENT STATE WITH BOUND B AZOARCUS EVANSII DIIRON CENTER EPOXIDASE OXIDOREDUCTASE BENZOYL COENZYME A
Ref.: STRUCTURE AND MECHANISM OF THE DIIRON BENZOYL-COENZ EPOXIDASE BOXB. J.BIOL.CHEM. V. 286 29241 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BYC A:1003;
B:1003;
C:1003;
D:1003;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
871.64 C28 H40 N7 O17 P3 S CC(C)...
CL A:485;
A:486;
C:485;
D:483;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
FE A:1001;
A:1002;
B:1001;
B:1002;
C:1001;
C:1002;
D:1001;
D:1002;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
55.845 Fe [Fe+3...
GOL C:486;
D:485;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PGE D:486;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
PGO A:487;
B:482;
B:483;
D:484;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
76.094 C3 H8 O2 C[C@@...
SO4 A:482;
A:483;
A:484;
C:482;
C:483;
C:484;
D:482;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PF7 1.9 Å EC: 1.14.12.21 CRYSTAL STRUCTURE OF BOXB WITH MALONATE BOUND TO THE DIIRON AZOARCUS EVANSII DIIRON CENTER EPOXIDASE BENZOYL COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF THE DIIRON BENZOYL-COENZ EPOXIDASE BOXB. J.BIOL.CHEM. V. 286 29241 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BYC; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 BYC 1 1
2 BCA 0.884615 0.988636
3 COW 0.862595 0.988636
4 ACO 0.850394 0.966292
5 FAQ 0.842105 1
6 3KK 0.837209 0.977273
7 2NE 0.837037 0.977528
8 CAO 0.834646 0.944444
9 COS 0.834646 0.955056
10 OXK 0.830769 0.977273
11 J5H 0.827338 1
12 CO6 0.824427 0.977273
13 1VU 0.824427 0.966292
14 2MC 0.818182 0.934783
15 0FQ 0.817518 0.977273
16 MLC 0.81203 0.977273
17 1HE 0.81203 0.955556
18 3HC 0.81203 0.988506
19 BCO 0.81203 0.977273
20 IVC 0.81203 0.988506
21 DCA 0.809524 0.932584
22 FYN 0.80916 0.977012
23 MCA 0.80597 0.966292
24 COO 0.80597 0.977273
25 CAA 0.80597 0.988506
26 SOP 0.80303 0.955056
27 COK 0.80303 0.955056
28 YXS 0.8 0.886598
29 YXR 0.8 0.886598
30 MC4 0.8 0.924731
31 SCA 0.8 0.977273
32 CMC 0.796992 0.955056
33 0T1 0.796875 0.954545
34 COA 0.796875 0.977012
35 HGG 0.794118 0.977273
36 IRC 0.794118 0.988506
37 KFV 0.794118 0.895833
38 1GZ 0.794118 0.966292
39 30N 0.792308 0.894737
40 4KX 0.787234 0.966667
41 SCO 0.78626 0.954545
42 A1S 0.785185 0.955056
43 HXC 0.782609 0.955556
44 GRA 0.782609 0.977273
45 ETB 0.78125 0.9
46 3CP 0.781022 0.955056
47 AMX 0.778626 0.965517
48 TGC 0.776978 0.966292
49 1HA 0.773973 0.977528
50 2CP 0.773723 0.944444
51 CMX 0.772727 0.954545
52 1CZ 0.771429 0.966292
53 CO8 0.771429 0.955556
54 2KQ 0.768116 0.955556
55 COF 0.768116 0.934066
56 WCA 0.767606 0.977528
57 FAM 0.766917 0.933333
58 FCX 0.766917 0.923077
59 UCC 0.765957 0.955556
60 ST9 0.765957 0.955556
61 5F9 0.765957 0.955556
62 DCC 0.765957 0.955556
63 MYA 0.765957 0.955556
64 MFK 0.765957 0.955556
65 YZS 0.762963 0.886598
66 KGP 0.762963 0.886598
67 4CA 0.76259 0.966292
68 HAX 0.761194 0.933333
69 CA8 0.755396 0.90625
70 CS8 0.755245 0.945055
71 YE1 0.753623 0.965909
72 4CO 0.753521 0.966292
73 SCD 0.751825 0.954545
74 DAK 0.751724 0.966667
75 MCD 0.75 0.933333
76 HDC 0.75 0.955556
77 CA6 0.75 0.867347
78 01A 0.748252 0.934783
79 CIC 0.746479 0.955056
80 KGJ 0.746377 0.875
81 MRR 0.744828 0.955556
82 MRS 0.744828 0.955556
83 NMX 0.744526 0.884211
84 F8G 0.74 0.935484
85 YNC 0.739726 0.966292
86 CAJ 0.73913 0.933333
87 0ET 0.736111 0.934066
88 8Z2 0.734694 0.945055
89 S0N 0.734266 0.955056
90 1CV 0.731034 0.977273
91 LCV 0.728571 0.877551
92 SO5 0.728571 0.877551
93 NHM 0.726027 0.934066
94 NHW 0.726027 0.934066
95 UOQ 0.726027 0.934066
96 HFQ 0.721088 0.955556
97 KGA 0.71831 0.865979
98 COT 0.705882 0.977273
99 NHQ 0.701987 0.965909
100 CCQ 0.69863 0.934783
101 CA3 0.696774 0.977273
102 7L1 0.695652 0.966292
103 01K 0.688312 0.955056
104 93P 0.68125 0.966292
105 RMW 0.675 0.977528
106 UCA 0.670807 0.977528
107 CO7 0.668966 0.977273
108 93M 0.660606 0.966292
109 CA5 0.654321 0.934783
110 COD 0.647059 0.965517
111 N9V 0.631579 0.923077
112 4BN 0.622857 0.935484
113 5TW 0.622857 0.935484
114 BUA COA 0.613333 0.94382
115 OXT 0.611429 0.935484
116 6NA COA 0.593548 0.923077
117 COA FLC 0.593103 0.943182
118 HMG 0.589744 0.94382
119 JBT 0.587912 0.915789
120 EO3 COA 0.582278 0.923077
121 PLM COA 0.582278 0.923077
122 MYR COA 0.582278 0.923077
123 DKA COA 0.582278 0.923077
124 X90 COA 0.582278 0.923077
125 DAO COA 0.582278 0.923077
126 DCR COA 0.582278 0.923077
127 BSJ 0.564246 0.945055
128 ASP ASP ASP ILE NH2 CMC 0.537572 0.912088
129 PAP 0.536 0.793103
130 SFC 0.502959 0.977528
131 RFC 0.502959 0.977528
132 PPS 0.5 0.736842
133 A3P 0.488 0.781609
134 ACE SER ASP ALY THR NH2 COA 0.478947 0.912088
135 MET VAL ASN ALA CMC 0.47619 0.912088
136 0WD 0.473684 0.791209
137 5AD NJS 0.455556 0.934783
138 ACE MET LEU GLY PRO NH2 COA 0.445545 0.912088
139 PTJ 0.433566 0.852273
140 3AM 0.428571 0.770115
141 OOB 0.428571 0.795455
142 3OD 0.423611 0.806818
143 PUA 0.42236 0.822222
144 A22 0.421429 0.816092
145 PAJ 0.415493 0.863636
146 A2D 0.415385 0.804598
147 HQG 0.414286 0.795455
148 FYA 0.413793 0.816092
149 8LE 0.413043 0.829545
150 UBG 0.412429 0.846154
151 ATR 0.411765 0.781609
152 AGS 0.411765 0.808989
153 9BG 0.411392 0.791209
154 OAD 0.409722 0.806818
155 ADP 0.406015 0.804598
156 FA5 0.405405 0.818182
157 A2R 0.404255 0.795455
158 DLL 0.402778 0.795455
159 DQV 0.401316 0.816092
160 NA7 0.4 0.83908
Similar Ligands (3D)
Ligand no: 1; Ligand: BYC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PF7; Ligand: MLA; 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: 3pf7.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3PF7; Ligand: MLA; 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: 3pf7.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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