Receptor
PDB id Resolution Class Description Source Keywords
4NMD 1.98 Å EC: 1.5.99.8 CRYSTAL STRUCTURE OF PROLINE UTILIZATION A (PUTA) FROM GEOBA SULFURREDUCENS PCA REDUCED WITH DITHIONITE GEOBACTER SULFURREDUCENS FLAVOENZYME ROSSMANN FOLD ALDEHYDE DEHYDROGENASE FLAVIN ADINUCLEOTIDE NICOTINAMIDE ADENINE DINUCLEOTIDE PROLINE CASUBSTRATE CHANNELING BIFUNCTIONAL ENZYME OXIDOREDUCTASE
Ref.: STRUCTURES OF THE PUTA PERIPHERAL MEMBRANE FLAVOENZ REVEAL A DYNAMIC SUBSTRATE-CHANNELING TUNNEL AND TH QUINONE-BINDING SITE. PROC.NATL.ACAD.SCI.USA V. 111 3389 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1103;
A:1104;
A:1105;
A:1108;
A:1102;
B:1105;
A:1106;
B:1102;
B:1103;
B:1106;
B:1107;
B:1108;
A:1107;
B:1104;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FDA A:1101;
B:1101;
Valid;
Valid;
none;
none;
submit data
787.566 C27 H35 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NMC 1.9 Å EC: 1.5.99.8 CRYSTAL STRUCTURE OF OXIDIZED PROLINE UTILIZATION A (PUTA) F GEOBACTER SULFURREDUCENS PCA COMPLEXED WITH ZWITTERGENT 3-1 GEOBACTER SULFURREDUCENS FLAVOENZYME ROSSMANN FOLD ALDEHYDE DEHYDROGENASE FLAVIN ADINUCLEOTIDE NICOTINAMIDE ADENINE DINUCLEOTIDE PROLINE CASUBSTRATE CHANNELING BIFUNCTIONAL ENZYME OXIDOREDUCTASE
Ref.: STRUCTURES OF THE PUTA PERIPHERAL MEMBRANE FLAVOENZ REVEAL A DYNAMIC SUBSTRATE-CHANNELING TUNNEL AND TH QUINONE-BINDING SITE. PROC.NATL.ACAD.SCI.USA V. 111 3389 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4NMF - 2L3 C11 H10 O5 S C[C@]1(CC(....
2 4NM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4NMA - TFB C5 H8 O3 C1C[C@H](O....
4 4NMB - 2OP C3 H6 O3 C[C@@H](C(....
5 4NMC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4NMD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4NMF - 2L3 C11 H10 O5 S C[C@]1(CC(....
2 4NM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4NMA - TFB C5 H8 O3 C1C[C@H](O....
4 4NMB - 2OP C3 H6 O3 C[C@@H](C(....
5 4NMC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4NMD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4NMF - 2L3 C11 H10 O5 S C[C@]1(CC(....
2 4NM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4NMA - TFB C5 H8 O3 C1C[C@H](O....
4 4NMB - 2OP C3 H6 O3 C[C@@H](C(....
5 4NMC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4NMD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FDA; Similar ligands found: 162
No: Ligand ECFP6 Tc MDL keys Tc
1 FDA 1 1
2 FNK 0.691781 0.965517
3 F2N 0.647436 0.976744
4 FAD 0.641892 0.906977
5 FAS 0.641892 0.906977
6 SFD 0.630872 0.787879
7 6FA 0.61745 0.896552
8 JNT 0.6 0.835294
9 6YU 0.586207 0.903226
10 RFL 0.585987 0.876405
11 FAD NBT 0.584906 0.902174
12 FAY 0.579618 0.895349
13 CNV FAD 0.578616 0.954023
14 FAJ 0.575758 0.886364
15 62F 0.573248 0.895349
16 DAL FAD PER 0.573171 0.922222
17 FA9 0.554217 0.918605
18 FAD CNX 0.551515 0.873684
19 FAD T2C 0.547619 0.902174
20 P5F 0.545455 0.920455
21 UBG 0.540373 0.918605
22 FNR 0.532258 0.892857
23 FAD NBA 0.526012 0.873684
24 A2D 0.516667 0.833333
25 AR6 0.5 0.811765
26 APR 0.5 0.811765
27 M33 0.496 0.823529
28 BA3 0.495935 0.833333
29 P6G FDA 0.494186 0.827957
30 B4P 0.491935 0.833333
31 AP5 0.491935 0.833333
32 DJC FAD 0.489474 0.912088
33 ANP 0.488372 0.813953
34 AGS 0.484375 0.795455
35 ATP 0.480315 0.833333
36 HEJ 0.480315 0.833333
37 ADP 0.48 0.833333
38 48N 0.479167 0.818182
39 FB0 0.478261 0.819149
40 5FA 0.476562 0.833333
41 AQP 0.476562 0.833333
42 AT4 0.47619 0.804598
43 AN2 0.47619 0.823529
44 GTA 0.475524 0.831461
45 HQG 0.473684 0.823529
46 AD9 0.472868 0.813953
47 3OD 0.471014 0.835294
48 FAE 0.46988 0.896552
49 ATF 0.469697 0.804598
50 AP0 0.469388 0.860465
51 ACP 0.46875 0.835294
52 OAD 0.467153 0.835294
53 9X8 0.467153 0.795455
54 A3R 0.463235 0.827586
55 A1R 0.463235 0.827586
56 PAJ 0.463235 0.808989
57 G3A 0.461538 0.83908
58 T5A 0.46 0.896552
59 A22 0.459259 0.845238
60 8LQ 0.459259 0.825581
61 G5P 0.458333 0.83908
62 6YZ 0.455224 0.835294
63 DQV 0.455172 0.845238
64 ACQ 0.454545 0.835294
65 PRX 0.453846 0.793103
66 5AL 0.451128 0.823529
67 ADX 0.449612 0.741935
68 CA0 0.449612 0.813953
69 QA7 0.448529 0.816092
70 KG4 0.446154 0.813953
71 50T 0.446154 0.802326
72 8QN 0.445255 0.823529
73 45A 0.444444 0.790698
74 8LH 0.444444 0.804598
75 ABM 0.444444 0.790698
76 A 0.443548 0.809524
77 AMP 0.443548 0.809524
78 OMR 0.442953 0.782609
79 TXE 0.442953 0.892857
80 AMO 0.442029 0.825581
81 ADQ 0.442029 0.813953
82 139 0.440789 0.862069
83 ADJ 0.440789 0.822222
84 KMQ 0.440559 0.825581
85 B5M 0.440559 0.837209
86 8LE 0.440298 0.816092
87 PTJ 0.439716 0.818182
88 ME8 0.439716 0.771739
89 BIS 0.439716 0.786517
90 TXA 0.439716 0.825581
91 AFH 0.438356 0.788889
92 A4P 0.437086 0.876405
93 UP5 0.436242 0.880952
94 DND 0.436242 0.825581
95 TXD 0.436242 0.870588
96 6V0 0.436242 0.882353
97 5SV 0.434783 0.758242
98 SRP 0.433824 0.804598
99 4AD 0.431655 0.816092
100 DJ0 FAD 0.430769 0.847826
101 B5Y 0.430556 0.837209
102 P1H 0.430303 0.842697
103 FYA 0.429577 0.823529
104 SRA 0.428571 0.772727
105 AHX 0.428571 0.797753
106 AMP MG 0.428571 0.776471
107 P33 FDA 0.427778 0.821053
108 MAP 0.427536 0.795455
109 AU1 0.427481 0.813953
110 NAI 0.426667 0.870588
111 25L 0.426573 0.845238
112 AP2 0.426357 0.825581
113 A12 0.426357 0.825581
114 OZV 0.42446 0.811765
115 EAD 0.423313 0.862069
116 COD 0.423077 0.806452
117 PR8 0.422535 0.8
118 T99 0.422222 0.804598
119 TAT 0.422222 0.804598
120 APC 0.421053 0.825581
121 4TC 0.421053 0.882353
122 ADP MG 0.419847 0.788235
123 ADP BEF 0.419847 0.788235
124 1ZZ 0.41958 0.771739
125 NB8 0.41958 0.797753
126 GA7 0.418919 0.825581
127 4UU 0.418919 0.837209
128 00A 0.41844 0.786517
129 ADV 0.41791 0.804598
130 RBY 0.41791 0.804598
131 A3D 0.417722 0.835294
132 NAX 0.417219 0.862069
133 ANP MG 0.416058 0.781609
134 VO4 ADP 0.416058 0.793103
135 OOB 0.414286 0.823529
136 25A 0.414286 0.833333
137 LAD 0.412587 0.788889
138 UPA 0.411765 0.870588
139 CNA 0.410256 0.825581
140 80F 0.408805 0.833333
141 V2G 0.408759 0.83908
142 DLL 0.408451 0.823529
143 XAH 0.408163 0.771739
144 4UW 0.407895 0.829545
145 F2R 0.407643 0.793478
146 ATP MG 0.407407 0.788235
147 APC MG 0.407407 0.770115
148 ADP PO3 0.407407 0.788235
149 DAL AMP 0.407143 0.802326
150 3UK 0.405594 0.835294
151 4UV 0.405405 0.837209
152 TYM 0.405229 0.825581
153 NAD 0.405063 0.823529
154 BEF ADP 0.404412 0.770115
155 9ZD 0.404255 0.827586
156 9ZA 0.404255 0.827586
157 9SN 0.40411 0.797753
158 WAQ 0.402778 0.806818
159 B5V 0.402778 0.825581
160 L3W 0.402597 0.869048
161 FA5 0.401361 0.825581
162 YLP 0.401316 0.793478
Similar Ligands (3D)
Ligand no: 1; Ligand: FDA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8779
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NMC; Ligand: FAD; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 4nmc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAZ FAD 41.9901
2 3HAZ FAD 41.9901
3 6UFP FDA T2C 44.0796
4 6UFP FDA T2C 44.0796
5 6X99 FAD 44.0796
6 6X99 FAD 44.0796
7 6X99 FAD 44.0796
8 6X99 FAD 44.0796
Pocket No.: 2; Query (leader) PDB : 4NMC; Ligand: 2OP; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 4nmc.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAZ FAD 41.9901
2 3HAZ FAD 41.9901
3 6UFP FDA T2C 44.0796
4 6UFP FDA T2C 44.0796
5 6X99 FAD 44.0796
6 6X99 FAD 44.0796
7 6X99 FAD 44.0796
8 6X99 FAD 44.0796
Pocket No.: 3; Query (leader) PDB : 4NMC; Ligand: FAD; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 4nmc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAZ FAD 41.9901
2 3HAZ FAD 41.9901
3 6X99 FAD 44.0796
4 6X99 FAD 44.0796
5 6X99 FAD 44.0796
6 6UFP FDA T2C 44.0796
7 6UFP FDA T2C 44.0796
8 6X99 FAD 44.0796
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