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Receptor
PDB id Resolution Class Description Source Keywords
1S4M 2.1 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF FLAVIN BINDING TO FAD SYNTHETASE FROM T MARITINA THERMOTOGA MARITIMA FAD FLAVIN RIBOFLAVIN KINASE STRUCTURAL GENOMICS BSGC STFUNDED BY NIH PROTEIN STRUCTURE INITIATIVE PSI BERKELEY STRUCTURAL GENOMICS CENTER TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF FLAVIN BINDING TO FAD SYNTHETA THERMOTOGA MARITIMA PROTEINS V. 58 246 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LUM A:294;
B:594;
Valid;
Valid;
none;
none;
submit data
242.233 C12 H10 N4 O2 Cc1cc...
MG A:295;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S4M 2.1 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF FLAVIN BINDING TO FAD SYNTHETASE FROM T MARITINA THERMOTOGA MARITIMA FAD FLAVIN RIBOFLAVIN KINASE STRUCTURAL GENOMICS BSGC STFUNDED BY NIH PROTEIN STRUCTURE INITIATIVE PSI BERKELEY STRUCTURAL GENOMICS CENTER TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF FLAVIN BINDING TO FAD SYNTHETA THERMOTOGA MARITIMA PROTEINS V. 58 246 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 1S4M - LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 1T6X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1T6Z - RBF C17 H20 N4 O6 Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 1S4M - LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 1T6X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1T6Z - RBF C17 H20 N4 O6 Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1S4M - LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 1T6X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1T6Z - RBF C17 H20 N4 O6 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LUM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LUM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S4M; Ligand: LUM; Similar sites found with APoc: 192
This union binding pocket(no: 1) in the query (biounit: 1s4m.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2CDO GAL AAL GAL AAL GAL AAL None
2 2QQC AG2 None
3 4Y24 TD2 None
4 3CM2 X23 None
5 5C83 4YN None
6 2VSL MAA LYS PRO PHE None
7 3OYW TDG None
8 6B79 ORA None
9 1PTR PRB None
10 5OQW A4E None
11 1DL7 NCH None
12 1W6O LAT None
13 4YLZ LAT NAG GAL 1.30719
14 4MOB ADP 1.36519
15 3B6R ADP 1.36519
16 1S1D GP2 1.36519
17 5TZO 7V7 1.59574
18 2Z3U CRR 1.70648
19 4FFG 0U8 1.70648
20 5F7J ADE 1.70648
21 3SAO DBH 1.875
22 3SAO NKN 1.875
23 1WW5 SGA BGC 1.875
24 4GN8 ASO 2.04778
25 3ACL 3F1 2.04778
26 2WEI VGG 2.09059
27 3QPB URA 2.12766
28 4XMF HSM 2.17391
29 6EK3 OUL 2.26244
30 3A16 PXO 2.38908
31 1ZX5 LFR 2.38908
32 1F9V ADP 2.38908
33 2Z49 AMG 2.38908
34 3PE2 E1B 2.38908
35 3ZGJ RMN 2.38908
36 4IRP UDP 2.39044
37 1S68 AMP 2.40964
38 4K55 H6P 2.41935
39 4CS9 AMP 2.6455
40 2G30 ALA ALA PHE 2.71318
41 3FXU TSU 2.73038
42 5UGH 8AJ 2.73038
43 4KBA 1QM 2.73038
44 4ITH RCM 2.73038
45 5GLT BGC GAL NAG GAL 2.8169
46 4MJ0 SIA SIA GAL 2.90909
47 4MJ0 BGC SIA SIA GAL 2.90909
48 4MJ0 SIA SIA 2.90909
49 3BWR GAL NGA SIA GAL BGC 2.94118
50 5OCG 9R5 3.07167
51 5G48 1FL 3.07167
52 2VL1 GLY GLY 3.07167
53 2BMB PMM 3.07167
54 3WW2 SF9 3.125
55 5MUA GAL 3.14685
56 4YJK URA 3.1746
57 4G7A AZM 3.22581
58 3QP8 HL0 3.26087
59 5M6N 7H9 3.38983
60 5J75 6GQ 3.40909
61 5KJW 53C 3.41297
62 4W9N TCL 3.41297
63 5T96 79J 3.41297
64 3WV6 GAL BGC 3.41297
65 4DXD 9PC 3.41297
66 3L24 GOA 3.41297
67 4YVN EBS 3.41297
68 4G9N NGA 3.4965
69 3EM0 CHD 3.62319
70 4COQ SAN 3.64372
71 5EW9 5VC 3.69004
72 3M3E GAL A2G NPO 3.72671
73 1SDW IYT 3.75427
74 4OUJ LBT 3.75427
75 4G5H UD7 3.75427
76 3JQ3 ADP 3.75427
77 5DYO FLU 3.77358
78 3QRC SCR 3.82166
79 2ZQO NGA 3.84615
80 3WG3 A2G GAL NAG FUC 3.93258
81 6BJO DUY 4
82 4B2H C3F 4.05405
83 3QH2 3NM 4.0724
84 1LSH PLD 4.09556
85 1Q79 3AT 4.09556
86 5IFK HPA 4.09556
87 5A04 BGC 4.09556
88 3LE7 ADE 4.21456
89 2PMP C5P 4.375
90 2D6M LBT 4.40252
91 4LO2 GAL BGC 4.43686
92 5X7Q GLC GLC GLC GLC 4.43686
93 5X7Q GLC GLC GLC GLC GLC 4.43686
94 2VFT SOR 4.43686
95 2QK4 ATP 4.43686
96 6GNO XDI 4.44444
97 3BMN AX3 4.51389
98 5FUI APY 4.54545
99 1KNM LAT 4.61538
100 1M2T ADE 4.72441
101 2WBV SIA 4.7619
102 4LIT AKG 4.77816
103 1OFL NGK GCD 4.77816
104 5W75 SUC 4.77816
105 1OFL ASG GCD 4.77816
106 1U6R ADP 4.77816
107 4RD0 GDP 4.77816
108 5Y4R C2E 4.77816
109 1UPR 4IP 4.87805
110 3AJ6 NGA 4.8951
111 3NZ1 3NY 4.98084
112 4V03 ADP 5.05837
113 3NV3 GAL NAG MAN 5.07246
114 1VRP ADP 5.11945
115 4OJ8 AKG 5.11945
116 5H9Q TD2 5.16129
117 4WOE ADP 5.46075
118 4X5S AZM 5.60345
119 1ZEI CRS 5.66038
120 4XZ3 ACP 5.80205
121 3HPY MCT 5.80205
122 2X1E X1E 5.80205
123 1C1L GAL BGC 5.83942
124 5FII PHE 5.88235
125 3ZXE PGZ 6.01504
126 4PZ6 GMP 6.14334
127 4M1U A2G MBG 6.14334
128 4BG4 ADP 6.14334
129 2Z5Y HRM 6.14334
130 5NLD LBT 6.47482
131 5VNF VAL THR SER VAL VAL 6.48464
132 5LUN OGA 6.48464
133 6F5W KG1 6.82594
134 6FA4 D1W 6.93642
135 4RYV ZEA 7.09677
136 1VJ7 GPX 7.16724
137 1ULE GLA GAL NAG 7.33333
138 4RF7 ARG 7.50853
139 3JU6 ANP 7.50853
140 2CYC TYR 7.50853
141 1WOG 16D 7.50853
142 5K21 6QF 7.80142
143 5EZU MYR 7.86517
144 5T8U LPA 8.19113
145 2QL9 CIT 8.24742
146 2VDF OCT 8.3004
147 5FU3 BGC BGC BGC 8.49057
148 1VMK GUN 8.53242
149 5YSI NCA 8.55263
150 4ZU4 4TG 8.78378
151 4RDL FUC GAL NDG FUC 8.87372
152 4WVW SLT 9.02778
153 5WL1 D3D 9.09091
154 5WL1 CUY 9.09091
155 4X17 SIA SIA 9.19118
156 3UW5 MAA CHG PRO 0DQ 9.48276
157 1QKQ MAN 9.85915
158 1GPM AMP 9.89761
159 5DZT AMP 9.89761
160 2ZWI C5P 9.89761
161 4HPP GLU 9.89761
162 5LX6 78P 9.94764
163 3A3B RBF 10
164 4JGP PYR 10.1382
165 6FOF LAT 10.2041
166 1A78 TDG 10.4478
167 4IAW LIZ 10.6383
168 3LQV ADE 11.3043
169 5F6U 5VK 11.465
170 6DZN AE3 11.7371
171 3IWD M2T 11.7647
172 6DW2 HD4 12.2363
173 3O5N BR0 12.5
174 5H9P TD2 12.6582
175 5T63 ALA ALA ALA ALA 12.9693
176 1DZK PRZ 14.0127
177 5ODY 9SK 14.4928
178 3QP6 HL6 14.717
179 4WCX MET 15.0171
180 1U9L ASN ARG PRO ILE LEU SER LEU 17.1429
181 5UPK ANP 18.75
182 1JBU BEN 19.0476
183 5DG2 GAL GLC 22.2222
184 6E8I PTR 23.6686
185 5TVF CGQ 27.0588
186 3VV1 GAL FUC 31.25
187 1N07 FMN 41.7178
188 1N07 ADP 41.7178
189 1NB9 ADP 44.898
190 1NB9 RBF 44.898
191 5A89 FMN 48.7179
192 5A89 ADP 48.7179
Pocket No.: 2; Query (leader) PDB : 1S4M; Ligand: LUM; Similar sites found with APoc: 61
This union binding pocket(no: 2) in the query (biounit: 1s4m.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2I5F 5IP None
2 1GZW GAL BGC None
3 1B4P GPS 1.84332
4 2D24 XYS XYS 2.04778
5 5L83 ASP TRP GLU ILE VAL 2.67857
6 1Y7P RIP 2.69058
7 5YJS SAL 2.73038
8 3RWP ABQ 2.73038
9 4LOO SB4 2.73038
10 5W4W 9WG 2.73038
11 4WNP 3RJ 2.78746
12 3DRW AMP 3.07167
13 4U60 SIA GAL NGA 3.57143
14 5XQW 8EU 3.68664
15 2Z9I GLY ALA THR VAL 3.7037
16 1RJW ETF 3.75427
17 1F52 ADP 3.75427
18 1TZD ADP 4
19 3ZJX BOG 4.15225
20 2J5B TYE 4.43686
21 5F90 GLA GAL BGC 5VQ 4.48718
22 1UMZ BGC BGC XYS BGC XYS GAL 4.67626
23 4WQQ MAN 4.96454
24 5L2R MLA 5.11945
25 5FPE 3TR 5.11945
26 1BC5 ACE ASN TRP GLU THR PHE 5.20446
27 4NS0 PIO 5.26316
28 2W5P CL8 5.36913
29 5WXU FLC 5.46075
30 3F5A SIA GAL NAG 5.69106
31 1W55 C 5.80205
32 1ELI PYC 5.80205
33 2R5V HHH 5.80205
34 3I8T LBT 6.09756
35 5FPX GLY SER SER HIS HIS HIS HIS HIS 6.19469
36 5C2N NAG 6.25
37 5OFW 9TW 6.27803
38 1Q3P GLU ALA GLN THR ARG LEU 6.42202
39 3UW4 MAA CHG PRO 0DQ 6.52174
40 2YKL NLD 6.60377
41 4L4J NAG NAG BMA MAN NAG 6.78733
42 3CBC DBS 7.57576
43 1UYY BGC BGC 7.63359
44 4NS3 NAD 8.53242
45 1IS3 LAT 8.88889
46 5BVE 4VG 9.55631
47 5O0J 8BR 9.89761
48 5OM2 DXT 10.2389
49 6E1Q CFA 11.9454
50 3A23 GAL 11.9454
51 4MTI 2DX 12.1739
52 5XEG AKG 12.987
53 2ZWS PLM 13.3106
54 2YOA SEP 13.8158
55 4OCT AKG 14.4144
56 2VQ5 HBA 14.9254
57 3ESS 18N 15.2174
58 1RZX ACE VAL LYS GLU SER LEU VAL 15.3061
59 3H0L ADP 15.6997
60 2R0H CTO 21.3415
61 1TW4 CHD 30.4
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