Receptor
PDB id Resolution Class Description Source Keywords
2RC5 2.43 Å EC: 1.18.1.2 REFINED STRUCTURE OF FNR FROM LEPTOSPIRA INTERROGANS LEPTOSPIRA INTERROGANS FAD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF LEPTOSPIRA INTERROGANS FAD-CO FERREDOXIN-NADP+ REDUCTASE AND ITS COMPLEX WITH NAD BMC STRUCT.BIOL. V. 7 69 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:415;
B:415;
C:415;
D:415;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
SO4 A:315;
A:316;
B:315;
C:315;
C:316;
C:317;
D:315;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:317;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RC5 2.43 Å EC: 1.18.1.2 REFINED STRUCTURE OF FNR FROM LEPTOSPIRA INTERROGANS LEPTOSPIRA INTERROGANS FAD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF LEPTOSPIRA INTERROGANS FAD-CO FERREDOXIN-NADP+ REDUCTASE AND ITS COMPLEX WITH NAD BMC STRUCT.BIOL. V. 7 69 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2RC5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2RC5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1JB9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5VW9 - NCA C6 H6 N2 O c1cc(cnc1)....
3 5VW8 Kd < 0.02 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 5H59 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 5VW3 Kd < 0.02 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 5VW6 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 3LO8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 5VWA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3LVB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 5VW4 - NCA C6 H6 N2 O c1cc(cnc1)....
11 5VW7 - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
12 5VWB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 5VW2 Kd < 0.02 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 5VW5 - NCA C6 H6 N2 O c1cc(cnc1)....
15 2RC5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 1QFZ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
17 1QFY Kd < 0.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 1QGA Kd = 5.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1QG0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 1E63 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
21 1H42 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
22 1E62 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
23 1H85 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 2X3U - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
25 1B2R - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
26 1GO2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
27 1QUE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
28 4C43 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
29 1E64 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
30 3ZC3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
31 1GR1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
32 1QGY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
33 1QGZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
34 3ZBT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
35 2BSA Kd < 0.01 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 1W34 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
37 2VZL Kd = 550 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 1QH0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
39 1BQE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
40 1OGJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
41 1BJK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
42 1OGI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
43 1W35 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
44 4BPR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
45 1GJR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2BMW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
47 2VYQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
48 3ZBU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
49 1QUF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50 1GAW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
51 1FNB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
52 1BX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
53 1FRN - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
54 1FNC - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
55 1FRQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
56 1BX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
57 1FND - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
58 1SM4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
59 3VO2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
60 3VO1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RC5; Ligand: FAD; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 2rc5.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UDS ATP 0.01139 0.41095 2.0979
2 4G6I RS3 0.004165 0.42508 2.38095
3 1EJE FMN 0.006397 0.40371 2.60417
4 4HMT FMN 0.009836 0.4005 2.66667
5 4HMT NNV 0.0106 0.4005 2.66667
6 2G30 ALA ALA PHE 0.0008764 0.44422 4.26357
7 5HX8 66P 0.002871 0.4238 4.30464
8 1G79 PLP 0.01036 0.41183 5.04587
9 1G79 FMN 0.008961 0.41136 5.04587
10 1OFL NGK GCD 0.0193 0.41045 6.6879
11 4DS0 A2G GAL NAG FUC 0.00823 0.42472 7.36196
12 5O0X FAD 0.00001008 0.48064 7.56014
13 3FIU POP 0.006721 0.43484 8.03213
14 4YHB FAD 0.00007549 0.49251 8.42491
15 4YRY NAD 0.00006113 0.52529 13.4058
16 4G1V FAD 0.0000001776 0.61149 15.2866
17 2PIA FMN 0.00001989 0.50647 18.4713
18 2XG5 EC2 0.02265 0.40449 19.0751
19 2XG5 EC5 0.02265 0.40449 19.0751
20 3OZV FAD 0.00000004501 0.66683 20.3822
21 3OZV ECN 0.0000002644 0.63695 20.3822
22 4WQM FAD 0.000000004189 0.67162 20.7006
23 1KRH FAD 0.0000000324 0.62435 20.7006
24 2CND FAD 0.000002076 0.54796 21.4815
25 1EP2 FAD 0.0002036 0.44374 24.9042
26 5GXU FAD 0.0000000002384 0.7375 25.4777
27 2QTZ FAD 0.00000002322 0.61174 25.4777
28 2QTZ NAP 0.0000003655 0.61174 25.4777
29 2EIX FAD 0.000004138 0.55151 25.5144
30 1QX4 FAD 0.00001154 0.54252 27.0073
31 4DQL FAD 0.0000000004537 0.71635 29.6178
32 4DQL NAP 0.000000002408 0.71635 29.6178
33 5FA6 NAP 0.00000009854 0.68267 30.2548
34 5FA6 FMN 0.00000009409 0.68267 30.2548
35 5FA6 FAD 0.00000009409 0.68267 30.2548
36 3QFS NAP 0.0000000233 0.67142 30.5732
37 3QFS FAD 0.0000000233 0.67142 30.5732
38 3FJO FAD 0.00000002448 0.60949 30.5732
39 1DDG FAD 0.00000002054 0.63592 31.2102
40 1TLL FAD 0.000000002113 0.67448 31.5287
41 1F20 FAD 0.000000007616 0.65094 31.5287
42 3W2E NAD 0.0000008869 0.60251 32.1033
43 3W2E FAD 0.0000008869 0.60251 32.1033
44 4U9U FAD 0.000000001026 0.69128 32.7402
45 1A8P FAD 0.000004155 0.53522 35.2713
46 3CRZ FAD 0.000000391 0.56732 36.965
47 3CRZ NAP 0.000002574 0.43676 36.965
Pocket No.: 2; Query (leader) PDB : 2RC5; Ligand: FAD; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 2rc5.bio4) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GUZ PAF 0.02555 0.40028 2.84091
2 1KZL CRM 0.0008355 0.40594 3.36538
3 3I7V B4P 0.01462 0.40836 6.71642
Pocket No.: 3; Query (leader) PDB : 2RC5; Ligand: FAD; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 2rc5.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1USF NAP 0.01245 0.40259 3.37079
2 1USF FMN 0.01061 0.40185 3.37079
3 4F07 FAD 0.006948 0.40065 4.73684
4 2R0D 4IP 0.01661 0.40704 5.73248
5 5L2J 6UL 0.03665 0.40469 7.14286
6 5L2J 70E 0.03869 0.40469 7.14286
Pocket No.: 4; Query (leader) PDB : 2RC5; Ligand: FAD; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 2rc5.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UY4 XYP XYP XYP XYP 0.02259 0.40083 3.44828
2 4CNK FAD 0.0146 0.4099 3.82166
3 3SJK LYS PRO VAL LEU ARG THR ALA 0.02268 0.40682 4.73684
4 3B6R CRN 0.0336 0.40192 4.77707
5 3LE7 ADE 0.02293 0.40622 8.04598
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