Receptor
PDB id Resolution Class Description Source Keywords
4Z3X 1.85 Å EC: 1.-.-.- ACTIVE SITE COMPLEX BAMBC OF BENZOYL COENZYME A REDUCTASE IN WITH 1-MONOENOYL-COA GEOBACTER METALLIREDUCENS GS-15 AROMATICS REDUCTASE BENZOYL-COA ANAEROBIC OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF ENZYMATIC BENZENE RING REDUCTIO NAT.CHEM.BIOL. V. 11 586 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UNL C:705;
D:701;
A:706;
B:705;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
n/a NULL NULL
MTE C:703;
D:703;
A:703;
A:702;
B:702;
B:703;
D:704;
C:702;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
395.352 C10 H14 N5 O6 P S2 C([C@...
MG D:706;
B:706;
A:705;
C:704;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
SF4 F:1003;
G:1001;
D:702;
E:1002;
H:1003;
B:701;
F:1002;
G:1003;
E:1001;
F:1001;
A:701;
H:1001;
C:701;
H:1002;
E:1003;
G: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;
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;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
W D:705;
C:706;
B:704;
A:704;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
183.84 W [W+6]
PGE A:707;
D:707;
A:708;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
4KX A:709;
C:707;
B:707;
D:709;
Valid;
Valid;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0;
none;
none;
submit data
873.656 C28 H42 N7 O17 P3 S CC(C)...
PG4 D:708;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Z3X 1.85 Å EC: 1.-.-.- ACTIVE SITE COMPLEX BAMBC OF BENZOYL COENZYME A REDUCTASE IN WITH 1-MONOENOYL-COA GEOBACTER METALLIREDUCENS GS-15 AROMATICS REDUCTASE BENZOYL-COA ANAEROBIC OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF ENZYMATIC BENZENE RING REDUCTIO NAT.CHEM.BIOL. V. 11 586 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 4Z3Y - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
2 4Z40 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
3 4Z3X - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
4 4Z3W - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 4Z3Y - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
2 4Z40 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
3 4Z3X - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
4 4Z3W - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 207 families.
1 4Z3Y - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
2 4Z40 - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
3 4Z3X - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
4 4Z3W - MTE C10 H14 N5 O6 P S2 C([C@@H]1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MTE 1 1
2 PTE 0.659341 0.934211
3 MSS 0.6 0.884615
4 XAX 0.574713 0.886076
5 MGD 0.541284 0.855422
6 PGD O 0.41129 0.816092
Ligand no: 2; Ligand: 4KX; Similar ligands found: 134
No: Ligand ECFP6 Tc MDL keys Tc
1 4KX 1 1
2 ACO 0.8 0.934783
3 1VU 0.789855 0.934783
4 3KK 0.788321 0.945055
5 COW 0.787234 0.956044
6 BYC 0.787234 0.966667
7 COS 0.785185 0.923913
8 CAO 0.785185 0.913979
9 OXK 0.782609 0.945055
10 BCA 0.78169 0.956044
11 CO6 0.776978 0.945055
12 2MC 0.771429 0.967391
13 YXS 0.767606 0.86
14 YXR 0.767606 0.86
15 MLC 0.765957 0.945055
16 3HC 0.765957 0.955556
17 1HE 0.765957 0.924731
18 IVC 0.765957 0.955556
19 BCO 0.765957 0.945055
20 2NE 0.765517 0.945652
21 FYN 0.76259 0.944444
22 CAA 0.760563 0.955556
23 COO 0.760563 0.966667
24 MCA 0.760563 0.934783
25 SOP 0.757143 0.923913
26 COK 0.757143 0.923913
27 MC4 0.755245 0.956989
28 SCA 0.755245 0.945055
29 CMC 0.751773 0.923913
30 IRC 0.75 0.955556
31 1GZ 0.75 0.956044
32 0T1 0.75 0.923077
33 COA 0.75 0.944444
34 HGG 0.75 0.945055
35 KFV 0.75 0.868687
36 ETB 0.748148 0.870968
37 DCA 0.748148 0.902174
38 30N 0.746377 0.867347
39 FAQ 0.744828 0.966667
40 A1S 0.741259 0.923913
41 SCO 0.741007 0.923077
42 GRA 0.739726 0.945055
43 HXC 0.739726 0.924731
44 3CP 0.737931 0.923913
45 J5H 0.735099 0.966667
46 TGC 0.734694 0.934783
47 AMX 0.733813 0.933333
48 2CP 0.731034 0.913979
49 1CZ 0.72973 0.934783
50 CO8 0.72973 0.924731
51 CMX 0.728571 0.923077
52 WCA 0.726667 0.967033
53 COF 0.726027 0.904255
54 2KQ 0.726027 0.924731
55 5F9 0.724832 0.924731
56 MFK 0.724832 0.924731
57 DCC 0.724832 0.924731
58 MYA 0.724832 0.924731
59 UCC 0.724832 0.924731
60 ST9 0.724832 0.924731
61 FAM 0.723404 0.903226
62 FCX 0.723404 0.893617
63 4CA 0.721088 0.934783
64 KGP 0.72028 0.86
65 YZS 0.72028 0.86
66 HAX 0.71831 0.903226
67 KGJ 0.717241 0.848485
68 CS8 0.715232 0.914894
69 F8G 0.713376 0.967742
70 DAK 0.712418 0.956522
71 1HA 0.711538 0.945652
72 HDC 0.710526 0.924731
73 SCD 0.710345 0.923077
74 MCD 0.708333 0.903226
75 CA6 0.708333 0.841584
76 CIC 0.706667 0.923913
77 MRR 0.705882 0.924731
78 MRS 0.705882 0.924731
79 NMX 0.703448 0.857143
80 4CO 0.701987 0.934783
81 0FQ 0.701987 0.945055
82 YNC 0.701299 0.956044
83 YE1 0.70068 0.934066
84 CAJ 0.69863 0.903226
85 0ET 0.697368 0.904255
86 01A 0.697368 0.905263
87 8Z2 0.696774 0.935484
88 HFQ 0.694805 0.924731
89 1CV 0.69281 0.945055
90 LCV 0.689189 0.851485
91 SO5 0.689189 0.851485
92 NHW 0.688312 0.904255
93 NHM 0.688312 0.904255
94 UOQ 0.688312 0.904255
95 CA8 0.68 0.878788
96 KGA 0.68 0.84
97 S0N 0.673203 0.923913
98 UCA 0.668675 0.945652
99 NHQ 0.666667 0.934066
100 CCQ 0.662338 0.905263
101 7L1 0.657534 0.934783
102 01K 0.654321 0.923913
103 COT 0.650307 0.945055
104 CA3 0.642424 0.945055
105 CO7 0.633987 0.966667
106 CA5 0.623529 0.905263
107 93P 0.619883 0.934783
108 COD 0.611111 0.933333
109 5TW 0.604396 0.967742
110 4BN 0.604396 0.967742
111 93M 0.602273 0.934783
112 N9V 0.6 0.913979
113 OXT 0.584699 0.90625
114 BSJ 0.57377 0.914894
115 COA FLC 0.562092 0.912088
116 HMG 0.560976 0.913043
117 JBT 0.554974 0.887755
118 COA PLM 0.554217 0.893617
119 PLM COA 0.554217 0.893617
120 ASP ASP ASP ILE CMC NH2 0.513812 0.882979
121 PAP 0.503759 0.766667
122 ACE SER ASP ALY THR NH2 COA 0.497409 0.882979
123 191 0.488095 0.878788
124 SFC 0.480226 0.945652
125 RFC 0.480226 0.945652
126 PPS 0.471014 0.714286
127 0WD 0.468354 0.824176
128 A3P 0.458647 0.755556
129 PUA 0.419162 0.815217
130 PTJ 0.410596 0.824176
131 3AM 0.402985 0.744444
132 PAJ 0.402685 0.835165
133 HQG 0.401361 0.769231
134 3OD 0.401316 0.78022
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Z3X; Ligand: MTE; 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: 4z3x.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4Z3X; Ligand: 4KX; 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: 4z3x.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4Z3X; Ligand: 4KX; 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: 4z3x.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4Z3X; Ligand: MTE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4z3x.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4Z3X; Ligand: MTE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4z3x.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4Z3X; Ligand: MTE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4z3x.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4Z3X; Ligand: MTE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4z3x.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4Z3X; Ligand: 4KX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4z3x.bio2) has 62 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4Z3X; Ligand: MTE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4z3x.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4Z3X; Ligand: MTE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4z3x.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4Z3X; Ligand: 4KX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4z3x.bio2) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4Z3X; Ligand: MTE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4z3x.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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