Receptor
PDB id Resolution Class Description Source Keywords
4YHB 1.89 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A SIDEROPHORE UTILIZATION PROTEIN FROM THERMOBIFIDA FUSCA TM51 SIDEROPHORE UTILIZATION OXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF THE SIDEROPHORE-INTERACT PROTEIN FROM THE FUSCACHELIN GENE CLUSTER OF THERMO FUSCA. BIOCHEMISTRY V. 54 3989 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD B:303;
A:304;
A:305;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
ZN B:302;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
FAD A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YHB 1.89 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A SIDEROPHORE UTILIZATION PROTEIN FROM THERMOBIFIDA FUSCA TM51 SIDEROPHORE UTILIZATION OXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF THE SIDEROPHORE-INTERACT PROTEIN FROM THE FUSCACHELIN GENE CLUSTER OF THERMO FUSCA. BIOCHEMISTRY V. 54 3989 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4YHB - 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 1068 families.
1 4YHB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4YHB - 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 : 4YHB; Ligand: FAD; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 4yhb.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RDL MMA 0.02042 0.40846 None
2 4XUR XYP XYP XYP XYP 0.03489 0.40604 1.65746
3 2YKX AKG 0.02372 0.40948 2.1978
4 1GG6 APL 0.03688 0.40821 2.29008
5 1DDG FAD 0.0004527 0.45453 2.5641
6 3AFH GSU 0.01177 0.4034 2.5641
7 2YJP CYS 0.01447 0.4251 2.9304
8 3FIU POP 0.02683 0.41367 3.21285
9 4WQM FAD 0.00001884 0.48378 3.2967
10 1KZL CRM 0.001324 0.46539 3.36538
11 5O0X FAD 0.00003022 0.54686 4.0293
12 4DQL FAD 0.00007805 0.47376 4.0293
13 4G1V FAD 0.0001241 0.46353 4.0293
14 4U9U FAD 0.00009058 0.4843 4.3956
15 1NE7 16G 0.0144 0.42244 4.3956
16 2CXG GLC GLC 0.01059 0.43465 4.7619
17 4QVB F42 0.004544 0.41182 4.7619
18 3VPB GLU 0.02846 0.40886 5.12821
19 2BES RES 0.01472 0.40943 5.23256
20 3P7G MAN 0.03598 0.40324 5.47945
21 1TLL FAD 0.00001475 0.52333 5.49451
22 1F20 FAD 0.00002078 0.51685 5.49451
23 3JQQ FAD 0.0004386 0.45854 5.49451
24 3JQQ A2P 0.0004661 0.45117 5.49451
25 1PVC ILE SER GLU VAL 0.002328 0.49165 5.86081
26 1XT8 CYS 0.01182 0.43009 5.86081
27 4M6T SAM 0.03648 0.40547 6.55738
28 3B1E P1T 0.009808 0.41416 6.59341
29 1SM4 FAD 0.0000139 0.54247 6.95971
30 3VO1 FAD 0.00001727 0.5381 6.95971
31 3MHP FAD 0.00002232 0.4588 6.95971
32 1QFY FAD 0.0008048 0.44397 6.95971
33 1QFY NAP 0.0008048 0.44397 6.95971
34 1GAW FAD 0.00001246 0.55136 7.32601
35 1FND FAD 0.0005679 0.44765 7.32601
36 1FND A2P 0.0005679 0.44765 7.32601
37 2QTZ FAD 0.000168 0.48712 7.69231
38 1BRW URA 0.02168 0.41366 7.69231
39 1T9M FMN 0.01009 0.40645 8.41121
40 2RC5 FAD 0.00007549 0.49251 8.42491
41 1A8P FAD 0.00003745 0.50574 8.52713
42 2PIA FMN 0.0001462 0.48003 8.79121
43 5GXU FAD 0.0004239 0.42998 8.79121
44 1CEB AMH 0.01466 0.42649 9.09091
45 1EWY FAD 0.00001008 0.55573 9.18367
46 2EIX FAD 0.0004245 0.43037 9.87654
47 3FJO FAD 0.00002959 0.5213 9.89011
48 1WK9 TSB 0.01992 0.40302 10.274
49 1UNQ 4IP 0.01329 0.42457 11.2
50 3CRZ FAD 0.00006126 0.49153 11.284
51 5F90 LMR 0.04847 0.40455 11.5385
52 2XNJ FAD 0.000979 0.4206 11.6541
53 1KRH FAD 0.00003385 0.45886 12.0879
54 3W2E NAD 0.0005958 0.45412 14.2857
55 3W2E FAD 0.0005958 0.45412 14.2857
56 1QX4 FAD 0.0001727 0.41419 14.2857
57 3WH2 FLC 0.02205 0.42112 16.3265
58 4BKS X6C 0.03961 0.40073 16.6667
59 2CND FAD 0.0003077 0.46598 17.4074
60 5H5J FAD 0.00002812 0.45415 30.9278
Pocket No.: 2; Query (leader) PDB : 4YHB; Ligand: FAD; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 4yhb.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BHN BH9 0.00956 0.40103 2.5641
2 5KY9 GDP 0.01829 0.40125 2.9304
3 5AG3 3EB 0.01873 0.40076 2.9304
4 5T8O 76Z 0.008979 0.40541 6.22711
5 3KDM TES 0.02819 0.40794 6.66667
6 2VK2 GZL 0.02599 0.40873 6.95971
7 5HP8 PYR 0.01884 0.40174 7.25806
8 5F90 GLA GAL 0.04984 0.40255 11.5385
Feedback