Receptor
PDB id Resolution Class Description Source Keywords
3CRZ 1.9 Å EC: 1.-.-.- FERREDOXIN-NADP REDUCTASE PSEUDOMONAS AERUGINOSA FAD-BINDING FR-TYPE DOMAIN OXIDOREDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHIC AND SOLUTION STATE NUCLEAR MAGNETIC RESONANCE SPECTROSCOPIC INVESTIGATIONS OF NADP+ BINDING TO FERREDOXIN NADP REDUCTASE FROM PSEUDOMONAS AERUGINOSA BIOCHEMISTRY V. 47 8080 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:300;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
NAP A:305;
Valid;
none;
Kd = 24 uM
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CRZ 1.9 Å EC: 1.-.-.- FERREDOXIN-NADP REDUCTASE PSEUDOMONAS AERUGINOSA FAD-BINDING FR-TYPE DOMAIN OXIDOREDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHIC AND SOLUTION STATE NUCLEAR MAGNETIC RESONANCE SPECTROSCOPIC INVESTIGATIONS OF NADP+ BINDING TO FERREDOXIN NADP REDUCTASE FROM PSEUDOMONAS AERUGINOSA BIOCHEMISTRY V. 47 8080 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2QDX - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3CRZ Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2QDX - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3CRZ Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4K1X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2VNK Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2BGJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2VNJ Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2VNH Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 2VNI Kd = 204 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2BGI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 4B4D - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 1A8P - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2QDX - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3CRZ Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4K1X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2VNK Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2BGJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2VNJ Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2VNH Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 2VNI Kd = 204 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2BGI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 1FDR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 2XNJ Kd = 1.1 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 4B4D - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1A8P - 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
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CRZ; Ligand: FAD; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 3crz.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4G6I RS3 0.001972 0.43597 2.38095
2 4K6B GLU 0.02165 0.40713 2.48447
3 4HMX WUB 0.002879 0.40403 3.25581
4 4Q3F TLA 0.01295 0.41803 3.4188
5 1KZL CRM 0.0009339 0.40082 3.84615
6 5O4F 8VE 0.002942 0.4322 4.28016
7 5FA6 FMN 0.000008312 0.58192 5.05837
8 5FA6 NAP 0.000008645 0.58192 5.05837
9 5FA6 FAD 0.000008312 0.58192 5.05837
10 3QFS NAP 0.000003563 0.56588 5.05837
11 3QFS FAD 0.000003563 0.56588 5.05837
12 3FJO FAD 0.0000006208 0.54463 5.05837
13 4N14 WR7 0.01233 0.40859 5.05837
14 1DDG FAD 0.000001818 0.54687 5.44747
15 1EP2 FAD 0.00005795 0.46852 5.44747
16 2QLU ADE 0.01905 0.40664 5.44747
17 4RM0 FUC NAG GAL 0.01371 0.41658 5.83658
18 5JOX EDG 0.01246 0.415 5.83658
19 5N1X 8HH 0.011 0.42212 5.9322
20 2QTZ NAP 0.000002235 0.57011 6.22568
21 2QTZ FAD 0.0000001657 0.56762 6.22568
22 5GXU FAD 0.0000014 0.56584 7.393
23 5JBE MAL 0.02516 0.40351 7.393
24 4WOV 3SM 0.01679 0.40056 7.393
25 1EJE FMN 0.007344 0.40289 7.8125
26 5AX9 4KT 0.008214 0.40415 9.33852
27 4YHB FAD 0.00006126 0.49153 11.284
28 5VW2 NAP 0.000001993 0.424 13.2296
29 5VW2 FDA 0.000001993 0.424 13.2296
30 1J0X NAD 0.02036 0.4022 13.6187
31 2PIA FMN 0.000007982 0.51488 15.9533
32 4CUB GAL NAG 0.02474 0.41484 17.4863
33 5H5J FAD 0.0000002257 0.56897 17.5258
34 4G1V FAD 0.00000007316 0.62097 19.4553
35 4DQL FAD 0.000001501 0.55785 19.4553
36 4DQL NAP 0.000006131 0.55534 19.4553
37 1QX4 FAD 0.00004793 0.50972 19.4553
38 3W2E FAD 0.000001468 0.58617 19.8444
39 3W2E NAD 0.000001468 0.58617 19.8444
40 3JQQ A2P 0.0000003527 0.60378 20.2335
41 3JQQ FAD 0.0000005638 0.6033 20.2335
42 1SM4 FAD 0.00000001584 0.59489 20.6226
43 1FND FAD 0.0000002916 0.60742 21.0117
44 1FND A2P 0.0000002916 0.60742 21.0117
45 3VO1 FAD 0.0000000335 0.58367 21.0117
46 1TLL FAD 0.00000002004 0.6198 21.4008
47 1F20 FAD 0.00000003195 0.61201 21.4008
48 1GAW FAD 0.000000007821 0.59586 21.4008
49 1QFY NAP 0.0000003001 0.6105 25.3247
50 1QFY FAD 0.0000003001 0.6105 25.3247
51 3MHP FAD 0.0000000257 0.60677 26.3514
52 4WQM FAD 0.00000000245 0.67295 28.0156
53 4U9U FAD 0.0000001212 0.59589 33.463
54 2CND FAD 0.0000008799 0.5665 33.8521
55 2BSA NAP 0.0000007812 0.61222 34.3234
56 2BSA FAD 0.0000007342 0.61222 34.3234
57 1EWY FAD 0.00000004694 0.57031 34.3234
58 2EIX FAD 0.00001001 0.52909 36.6255
59 2RC5 FAD 0.000000391 0.56732 36.965
60 1KRH FAD 0.000000001294 0.66786 39.6887
61 3OZV FAD 0.0000002196 0.62797 40.856
62 3OZV ECN 0.000003536 0.5783 40.856
Pocket No.: 2; Query (leader) PDB : 3CRZ; Ligand: NAP; Similar sites found: 70
This union binding pocket(no: 2) in the query (biounit: 3crz.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PNA CMP 0.03056 0.41264 1.94805
2 4K6B GLU 0.04203 0.40904 2.48447
3 3OF1 CMP 0.02902 0.41006 3.25203
4 2Z4T C5P 0.0366 0.40479 3.50195
5 1RZM E4P 0.03442 0.4123 3.89105
6 5O4F 8VE 0.02809 0.40386 4.28016
7 3G6N MET ALA SER 0.02613 0.42038 4.71204
8 5FA6 FMN 0.00000000618 0.64283 5.05837
9 5FA6 FAD 0.00000000618 0.64283 5.05837
10 5FA6 NAP 0.000000006587 0.64283 5.05837
11 3QFS FAD 0.000000002495 0.61406 5.05837
12 3QFS NAP 0.000000002495 0.61406 5.05837
13 3FJO FAD 0.00000271 0.42751 5.05837
14 4N14 WR7 0.02101 0.40942 5.05837
15 1EP2 FAD 0.0003659 0.46547 5.44747
16 1DDG FAD 0.000008125 0.42695 5.44747
17 2QLU ADE 0.03652 0.40868 5.44747
18 4RM0 FUC NAG GAL 0.02786 0.41658 5.83658
19 5N1X 8HH 0.03533 0.41722 5.9322
20 2QTZ NAP 0.0000000009063 0.62118 6.22568
21 2QTZ FAD 0.000000781 0.4433 6.22568
22 5EOO CIT 0.01243 0.43695 6.22568
23 2WQN ADP 0.03845 0.40026 6.61479
24 5GXU FAD 0.00002266 0.44135 7.393
25 5JBE MAL 0.03824 0.40734 7.393
26 1EJE FMN 0.01884 0.40289 7.8125
27 3W9F I3P 0.03742 0.41837 8.17121
28 4CPB GAL CN8 0.0499 0.40773 8.26446
29 5AX9 4KT 0.01868 0.4061 9.33852
30 1RZU ADP 0.00904 0.43219 10.5058
31 5VW2 FDA 0.0000000002445 0.60635 13.2296
32 5VW2 NAP 0.0000000002445 0.60635 13.2296
33 2PIA FMN 0.00003171 0.41398 15.9533
34 5TME UDP 0.04313 0.40105 16.3424
35 2WQ4 SFU 0.04522 0.41029 17.3077
36 4CUB GAL NAG 0.03674 0.40319 17.4863
37 5H5J FAD 0.000001078 0.44153 17.5258
38 4DQL NAP 0.000000002562 0.61365 19.4553
39 1QX4 FAD 0.000001346 0.50697 19.4553
40 4G1V FAD 0.000002308 0.47109 19.4553
41 4DQL FAD 0.00001325 0.4362 19.4553
42 3W2E FAD 0.00000005943 0.56861 19.8444
43 3W2E NAD 0.00000005943 0.56861 19.8444
44 3JQQ A2P 0.000000003959 0.59353 20.2335
45 3JQQ FAD 0.00005286 0.46171 20.2335
46 1SM4 FAD 0.00000008263 0.45612 20.6226
47 1FND A2P 0.00000000003085 0.66564 21.0117
48 1FND FAD 0.00000000003085 0.66564 21.0117
49 3VO1 FAD 0.0000001675 0.45043 21.0117
50 1TLL FAD 0.0000001143 0.47431 21.4008
51 1F20 FAD 0.0000001772 0.47258 21.4008
52 1GAW FAD 0.00000004098 0.45674 21.4008
53 1F20 NAP 0.0000002589 0.44638 21.4008
54 1TLL NAP 0.0000125 0.44156 21.4008
55 2RDK MAN MAN 0.02161 0.42489 22.9358
56 1QFY NAP 0.00000000004152 0.67264 25.3247
57 1QFY FAD 0.00000000004152 0.67264 25.3247
58 3MHP FAD 0.0000001397 0.46641 26.3514
59 5TDC NMM ILE PHE SER 0.02192 0.42656 27.6316
60 4WQM FAD 0.00000004868 0.50077 28.0156
61 4U9U FAD 0.0000006401 0.45862 33.463
62 2CND FAD 0.000003993 0.5665 33.8521
63 2BSA NAP 0.0000000006446 0.65656 34.3234
64 2BSA FAD 0.0000000008591 0.65036 34.3234
65 1EWY FAD 0.0000002226 0.44329 34.3234
66 2EIX FAD 0.0001988 0.41216 36.6255
67 2RC5 FAD 0.000002574 0.43676 36.965
68 1KRH FAD 0.000000009388 0.50117 39.6887
69 3OZV FAD 0.00003243 0.47439 40.856
70 3OZV ECN 0.0004902 0.43573 40.856
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