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Receptor
PDB id Resolution Class Description Source Keywords
4B4D 1.5 Å EC: 1.18.1.2 CRYSTAL STRUCTURE OF FAD-CONTAINING FERREDOXIN-NADP REDUCTAS XANTHOMONAS AXONOPODIS PV. CITRI XANTHOMONAS AXONOPODIS PV. CITRI STR. ORGANISM_TAXID: 190486 OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF FAD-CONTAINING FERREDOXIN- NAD REDUCTASE FROM XANTHOMONAS AXONOPODIS PV. CITRI BIOMED RES INT V.2013 06572 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:1260;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
CL A:1261;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B4D 1.5 Å EC: 1.18.1.2 CRYSTAL STRUCTURE OF FAD-CONTAINING FERREDOXIN-NADP REDUCTAS XANTHOMONAS AXONOPODIS PV. CITRI XANTHOMONAS AXONOPODIS PV. CITRI STR. ORGANISM_TAXID: 190486 OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF FAD-CONTAINING FERREDOXIN- NAD REDUCTASE FROM XANTHOMONAS AXONOPODIS PV. CITRI BIOMED RES INT V.2013 06572 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4B4D - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (11)
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+]....
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 187 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: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B4D; Ligand: FAD; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 4b4d.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 3BP1 GUN None
3 5XQL C2E 1.52672
4 5VKM GAL SIA 1.52672
5 1KOR ANP 1.9084
6 3JQM GTP 1.91083
7 4D52 GIV 2.29008
8 4D52 GXL 2.29008
9 1NE7 16G 2.29008
10 3UG4 AHR 2.29008
11 5D4V YGP 2.29008
12 4ZS4 ATP 2.29008
13 5N1X 8HH 2.54237
14 4HMT NNV 2.66667
15 4HMT FMN 2.66667
16 2BO4 FLC 2.67176
17 4PTN GXV 2.67176
18 2WHX ADP 2.67176
19 3BY9 SIN 2.69231
20 2OG2 MLI 3.05344
21 3B9Q MLI 3.05344
22 3TY3 GGG 3.05344
23 4J25 OGA 3.05677
24 4KVL PLM 3.43511
25 4WOE 3S5 3.43511
26 5O0X FAD 3.81679
27 6HT0 GQ8 3.87097
28 3R7F CP 4.19847
29 4DE3 DN8 4.19847
30 2Y5S 78H 4.19847
31 1KZL CRM 4.32692
32 1DQN IMU 4.34783
33 4K6B GLU 4.34783
34 5YLY FAD 4.58015
35 2NZ5 226 4.58015
36 4G6I RS3 4.58015
37 4F07 FAD 4.58015
38 4CUB GAL NAG 4.91803
39 2PIA FMN 4.96183
40 1M5B BN1 4.96183
41 5D63 FUC GAL GLA 4.96183
42 5O4F 8VE 5.03876
43 1VHZ APR 5.05051
44 2V2G BEZ 5.15021
45 3FJO FAD 5.34351
46 5FA6 FAD 5.34351
47 5FA6 FMN 5.34351
48 5FA6 NAP 5.34351
49 5GXU FAD 5.34351
50 3QFS FAD 5.34351
51 3QFS NAP 5.34351
52 1WDK N8E 5.34351
53 1G79 PLP 5.50459
54 1G79 FMN 5.50459
55 3E4O SIN 5.72519
56 5IJJ I6P 5.72917
57 4L80 OXL 6.10687
58 3CB0 FMN 6.35838
59 5EO8 TFU 6.48855
60 3B12 FAH 6.48855
61 1T9M FMN 7.00935
62 4RM0 FUC NDG GAL 7.25191
63 4RM0 FUC NAG GAL 7.25191
64 1RL4 BL5 7.44681
65 2FPU HSO 7.95455
66 3UEC ALA ARG TPO LYS 8.21918
67 5FII PHE 8.82353
68 6GEH FAD 8.98438
69 1TLL FAD 9.16031
70 1F20 FAD 9.16031
71 4DQL FAD 10.3053
72 4DQL NAP 10.3053
73 5JBE MAL 10.3053
74 1N13 AG2 10.6195
75 4YHB FAD 10.6227
76 1DDG FAD 10.687
77 2QQC AG2 10.7143
78 1PZM 5GP 10.9005
79 2WBV SIA 11.1111
80 4HMX FMN 11.1628
81 4HMX WUB 11.1628
82 1F6D UDP 11.1702
83 5IUC SIA GAL A2G 11.811
84 2CXG GLC GLC 11.8321
85 2YJP CYS 12.9771
86 1PVC ILE SER GLU VAL 13.2353
87 2QTZ FAD 14.1221
88 2QTZ NAP 14.1221
89 4UDK BMA 14.1221
90 5G3L SIA GAL 14.1414
91 4WOV 3SM 15.6489
92 4YRY NAD 16.7939
93 4YRY FAD 16.7939
94 3A3B RBF 16.8421
95 3A3B FMN 16.8421
96 1QX4 FAD 18.7023
97 5JCA FAD 19.0141
98 2CND FAD 19.8473
99 4G1V FAD 20.9924
100 5OGX FAD 22.1374
101 1EP2 FAD 28.3525
102 3W2E FAD 33.5878
103 3W2E NAD 33.5878
104 4WQM FAD 35.4962
105 4U9U FAD 35.4962
106 3OZV ECN 36.6412
107 3OZV FAD 36.6412
108 2EIX FAD 39.0947
109 1KRH FAD 39.6947
Pocket No.: 2; Query (leader) PDB : 4B4D; Ligand: FAD; 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: 4b4d.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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