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Receptor
PDB id Resolution Class Description Source Keywords
5M42 2.2 Å EC: 1.5.5.2 STRUCTURE OF THERMUS THERMOPHILUS L-PROLINE DEHYDROGENASE LA ALPHA HELICES A, B AND C THERMUS THERMOPHILUS HB27 BETA8-ALPHA8-BARREL FLAVOENZYME OXIDOREDUCTASE
Ref.: PROLINE DEHYDROGENASE FROM THERMUS THERMOPHILUS DOE DISCRIMINATE BETWEEN FAD AND FMN AS COFACTOR. SCI REP V. 7 43880 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:2001;
Valid;
none;
Kd = 19.5 nM
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M42 2.2 Å EC: 1.5.5.2 STRUCTURE OF THERMUS THERMOPHILUS L-PROLINE DEHYDROGENASE LA ALPHA HELICES A, B AND C THERMUS THERMOPHILUS HB27 BETA8-ALPHA8-BARREL FLAVOENZYME OXIDOREDUCTASE
Ref.: PROLINE DEHYDROGENASE FROM THERMUS THERMOPHILUS DOE DISCRIMINATE BETWEEN FAD AND FMN AS COFACTOR. SCI REP V. 7 43880 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M42 Kd = 19.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2G37 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5M42 Kd = 19.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2G37 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5M42 Kd = 19.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4H6Q Ki = 38 mM TFB C5 H8 O3 C1C[C@H](O....
4 4H6R - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M42; Ligand: FMN; Similar sites found with APoc: 124
This union binding pocket(no: 1) in the query (biounit: 5m42.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3G6K FAD None
2 3G6K POP None
3 5DG2 GAL GLC 1.48148
4 1U70 NDP 1.6129
5 1U70 MTX 1.6129
6 6EKZ SNP 1.79211
7 1VEM GLC GLC 1.79211
8 2W68 SIA GAL BGC 2.05128
9 4KCT PYR 2.15054
10 3HQP OXL 2.15054
11 1PVN MZP 2.15054
12 1VBJ NAP 2.15054
13 5E9G GLV 2.15054
14 1ME8 RVP 2.15054
15 3M3E GAL A2G NPO 2.48447
16 5WAN FMN 2.50896
17 2WSI FAD 2.50896
18 5J5R 6G1 2.50896
19 5J5R IMP 2.50896
20 4IP7 FLC 2.50896
21 3RWP ABQ 2.50896
22 1OUK 084 2.50896
23 6FNU FAD 2.50896
24 5KJW 53C 2.50896
25 5H9O GLC 2.50896
26 4PTN GXV 2.50896
27 4Z7X 3CX 2.52101
28 3APT FAD 2.86738
29 1ZPT FAD 2.86738
30 5WS9 OXL 2.86738
31 5AHO TLA 2.86738
32 2C6Q NDP 2.86738
33 5WS9 ATP 2.86738
34 3VKC FPQ 2.86738
35 6GW4 CHO 2.86738
36 2JL1 NAP 2.86738
37 4ZDC CO8 2.86738
38 5WS9 AMP 2.86738
39 1AX2 NDG GAL 2.92887
40 3B4Y F42 3.08989
41 3PA8 621 3.14961
42 6FCX FAD 3.22581
43 5A07 GDP 3.22581
44 5EOB 5QQ 3.22581
45 6BSX E7S 3.37079
46 3EEL 53T 3.52423
47 5A5W GUO 3.55731
48 5EXK MET 3.58423
49 2D6M LBT 3.77358
50 1JW0 GUA 3.79747
51 6E1Q CFA 3.94265
52 4Z87 5GP 3.94265
53 5KZD RCJ 3.94265
54 2C5S AMP 3.94265
55 1RZM E4P 3.94265
56 5E5U 1PS 4.0201
57 1VKF CIT 4.25532
58 4ZFL 4NK 4.2735
59 3FSY SCA 4.30108
60 3MKK GLC BGC 4.30108
61 6BT4 KPM 4.45545
62 1CX9 NHP 4.47761
63 5T9C G3P 4.47761
64 2XN2 GLA 4.6595
65 4G05 JZ3 4.6595
66 5ZZ6 NAD 4.80769
67 4FFG LBS 5.01792
68 4RW3 IPD 5.01792
69 5C8W PCG 5.01792
70 2ZRU FMN 5.01792
71 2YIP YIO 5.07246
72 1UJP CIT 5.16605
73 1KTC NGA 5.37634
74 2IVN ANP 5.37634
75 6GVZ CHO 5.37634
76 2XG9 NOJ GLC 5.37634
77 4I9A NCN 5.55556
78 1Q6D GLC GLC 5.73477
79 5G48 1FL 5.73477
80 1CT9 AMP 5.73477
81 1Y7P RIP 5.8296
82 4YFB PAC 6.0241
83 2FB3 GTP 6.09319
84 4WCX ALA 6.45161
85 3KVY URA 6.45161
86 1FA2 DOM 6.45161
87 4MA7 P2Z 6.45161
88 2YFO GAL 6.81004
89 2YFO GLA 6.81004
90 3R7F CP 6.81004
91 1QPR PPC 7.16846
92 2G50 PYR 7.16846
93 1CS4 FOK 7.16846
94 1CS4 101 7.16846
95 3FGC FMN 7.52688
96 4A91 GLU 7.8853
97 2YMZ LAT 8.46154
98 5LY1 PPI 8.60215
99 3H55 GLA 8.60215
100 2PK4 ACA 8.75
101 6GNO XDI 8.88889
102 1D1G NDP 8.92857
103 5MUA GAL 9.09091
104 4NAE 1GP 9.33333
105 5ABU GTG 10
106 4RL4 PPV 10.3774
107 1RHC F42 ACN 10.3943
108 1UNQ 4IP 10.4
109 2TPS TPS 10.5727
110 4QIJ 1HA 10.7527
111 1W0O SIA 11.1111
112 3IA4 NDP 11.1111
113 3U6W KIV 17.5627
114 1SR9 KIV 17.5627
115 1A78 TDG 20.8955
116 3QH2 3NM 22.1719
117 1U72 NDP 22.5806
118 1U72 MTX 22.5806
119 1TIW TFB 46.2366
120 1TIW FAD 46.2366
121 4O8A FAD 46.595
122 5KF6 TFB 46.9534
123 5KF6 FAD 46.9534
124 3HAZ FAD 48.0287
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