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Receptor
PDB id Resolution Class Description Source Keywords
3NNF 2.2 Å NON-ENZYME: OTHER HALOGENASE DOMAIN FROM CURA MODULE WITH FE, CHLORIDE, AND AL KETOGLUTARATE LYNGBYA MAJUSCULA NON-HAEM FE(II)/ALPHA-KETOGLUTARATE-DEPENDENT ENZYMES CATALCRYPTIC CHLORINATION BIOSYNTHETIC PROTEIN
Ref.: CONFORMATIONAL SWITCH TRIGGERED BY ALPHA-KETOGLUTAR HALOGENASE OF CURACIN A BIOSYNTHESIS PROC.NATL.ACAD.SCI.USA V. 107 14099 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:500;
 Valid;
 none;
 submit data
146.098 C5 H6 O5 C(CC(...
CL A:321;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
FE A:600;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+3...
FMT A:750;
A:751;
A:752;
A:753;
A:754;
A:755;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
46.025 C H2 O2 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NNF 2.2 Å NON-ENZYME: OTHER HALOGENASE DOMAIN FROM CURA MODULE WITH FE, CHLORIDE, AND AL KETOGLUTARATE LYNGBYA MAJUSCULA NON-HAEM FE(II)/ALPHA-KETOGLUTARATE-DEPENDENT ENZYMES CATALCRYPTIC CHLORINATION BIOSYNTHETIC PROTEIN
Ref.: CONFORMATIONAL SWITCH TRIGGERED BY ALPHA-KETOGLUTAR HALOGENASE OF CURACIN A BIOSYNTHESIS PROC.NATL.ACAD.SCI.USA V. 107 14099 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3NNF - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3NNF - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3NNF - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NNF; Ligand: AKG; Similar sites found with APoc: 232
This union binding pocket(no: 1) in the query (biounit: 3nnf.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4NAO AKG 1.22699
2 2WA4 069 1.45349
3 1H2K OGA 1.45349
4 5JWP AKG 1.45349
5 1H2M OGA 1.45349
6 3P3N AKG 1.45349
7 2XUM OGA 1.45349
8 4B7E OGA 1.45349
9 2Y0I AKG 1.45349
10 1IID NHM 1.45349
11 2YNE NHW 1.45349
12 2YNE YNE 1.45349
13 2YNC YNC 1.45349
14 2Z6C FMN 1.55039
15 5OX6 A1Z 1.5873
16 3HQR OGA 1.62602
17 4BG1 IVL 1.74419
18 4BG1 OGA 1.74419
19 4CSD MFU 1.83824
20 4JZR 4JR 1.85185
21 4M26 ZZU 2.03488
22 4M26 AKG 2.03488
23 4CCN OGA 2.03488
24 4CCK OGA 2.03488
25 1GQG DCD 2.03488
26 4CCO OGA 2.03488
27 4M26 SIN 2.03488
28 4IJP 1EH 2.03488
29 4P7X AKG 2.05479
30 4P7X YCP 2.05479
31 2AQX ATP 2.07612
32 1ODM ASV 2.1148
33 3AGC RCC 2.17391
34 6H36 FKE 2.18978
35 5YBL AKG 2.2293
36 5FP3 3JI 2.32558
37 6F6D AKG 2.32558
38 5F3I 5UJ 2.32558
39 4NBW NAD 2.33463
40 4BJ8 BTN 2.38095
41 5CUO COA 2.47525
42 4GGZ BTN 2.6087
43 4BXF AKG 2.61628
44 4O8A 2OP 2.61628
45 4LOC OXM 2.61628
46 3PFG TLO 2.6616
47 3PFG SAM 2.6616
48 1N9L FMN 2.75229
49 1DRY AKG 2.77778
50 1DRY AAG 2.77778
51 2OO8 RAJ 2.83912
52 6F6J SIN 2.90698
53 6F6J CUW 2.90698
54 5LIA 6XN 2.90698
55 5MU6 KFK 2.90698
56 5MU6 MYA 2.90698
57 3TFJ THG 2.90698
58 3RUG DB6 2.94118
59 5NCJ HL5 2.98507
60 5NCJ SIN 2.98507
61 4YGF AZM 2.99145
62 4XCB HY0 3.06513
63 4XCB AKG 3.06513
64 4HK8 XYP XYP XYP XYP XYP XYP 3.1746
65 3PQB VGP 3.19361
66 3ZDS M8O 3.19767
67 3ZDS OMD 3.19767
68 6EXF LYS 3.19767
69 3ZDS HQ9 3.19767
70 3VHH VHH 3.25203
71 2IXH TRH 3.26087
72 1LGT BP3 3.367
73 4RFR RHN 3.44828
74 5O9W AKG 3.48837
75 3KAL ADP 3.48837
76 6FE1 V14 3.50195
77 5C5T AKG 3.50877
78 4ZSI 4R1 3.50877
79 4ZSI GLP 3.50877
80 1H8S AIC 3.57143
81 6GIN IR2 3.65448
82 4Z28 BTN 3.73134
83 3SAO NKN 3.75
84 2OG7 SIN 3.77907
85 1ZHX HC3 3.77907
86 5FWJ MMK 3.77907
87 2WKQ FMN 3.77907
88 5CJF 520 3.77907
89 1OLM VTQ 3.77907
90 5XQW 8EU 3.79147
91 4D52 GIV 3.80952
92 4D4U FUC GAL NDG FUC 3.80952
93 4D4U FUC NDG GAL FUC 3.80952
94 2X34 UQ8 3.8674
95 2X32 OTP 3.91061
96 2HFN FMN 3.92157
97 1WUB OTP 3.93258
98 2CSN CKI 4.0404
99 4Y3O OGA 4.06977
100 5Y4K AKR 4.06977
101 4QDF 30Q 4.06977
102 6FUL E7Z 4.06977
103 4C2X NHW 4.06977
104 4QDC ASD 4.06977
105 2E56 MYR 4.16667
106 5Y72 DST 4.1791
107 6BXI ANP 4.2042
108 3RGA ILD 4.24028
109 3RGA LSB 4.24028
110 2G50 PYR 4.33962
111 2WBP ZZU 4.36047
112 2WBP SIN 4.36047
113 5MBC FMN 4.36047
114 1MJJ HAL 4.40529
115 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 4.48276
116 1OIK AKG 4.65116
117 1OIK C26 4.65116
118 1GP6 SIN 4.65116
119 1GP6 QUE 4.65116
120 1GP6 DH2 4.65116
121 1OIJ AKG 4.65116
122 1UNB AKG 4.82315
123 1UNB PN1 4.82315
124 4LA7 A1O 4.83384
125 2JIG PD2 4.91071
126 1QIN GIP 4.91803
127 4LIT AKG 4.94186
128 4GCZ FMN 4.94186
129 4XYM A12 4.94186
130 5C3R AKG 4.95627
131 5C3R HMU 4.95627
132 2ET1 GLV 4.97512
133 4K33 ACP 5.23077
134 1MDC PLM 5.30303
135 5TFZ 7BC 5.33333
136 5FLJ QUE 5.37634
137 6GBV FMN 5.47945
138 6FXR AKG 5.52326
139 4QTB 38Z 5.52326
140 6F7X MFU 5.55556
141 2BS5 BGC GAL FUC 5.55556
142 6MPT C30 5.59441
143 4NPL AKG 5.6
144 1SU2 ATP 5.66038
145 2Z77 HE7 5.7554
146 1NX4 AKG 5.86081
147 3E2M E2M 5.94595
148 5I0U DCY 6
149 6FWH 5LD 6.09137
150 5JFL NAD 6.10465
151 5ZM4 9FU 6.20915
152 5ZM4 AKG 6.20915
153 5DQ8 FLF 6.25
154 4R3U 3HC 6.33562
155 4R3U 3KK 6.33562
156 3VQ2 LP4 LP5 MYR DAO 6.39535
157 2GCE RFC 6.39535
158 2GCE SFC 6.39535
159 4R38 RBF 6.42857
160 5HV0 AKG 6.45161
161 5UIU 8CG 6.50155
162 1NYW DAU 6.59898
163 3EW2 BTN 6.66667
164 1ZOA 140 6.68605
165 4IE6 UN9 6.68605
166 4OCT AKG 6.75676
167 6HDT BTN 6.76692
168 2PR5 FMN 6.81818
169 5JSP DQY 6.96517
170 6C7Y ADP 6.99301
171 1T27 PCW 7.01107
172 1SWG BTN 7.03125
173 3TCT 3MI 7.08661
174 2GJ5 VD3 7.40741
175 1I7M PUT 7.46269
176 2CYE COA 7.5188
177 5N0L ILE 7.54717
178 4ZXA H8N 7.7381
179 3A6T 8OG 7.75194
180 4L9I 8PR 7.84884
181 1QFT HSM 8
182 4OJ8 AKG 8.19113
183 4OJ8 2TQ 8.19113
184 1Y0G 8PP 8.37696
185 1FDQ HXA 8.39695
186 2C3Q GTX 8.50202
187 4QM9 CYS 8.67052
188 4WUJ FMN 8.84354
189 1J3R 6PG 8.94737
190 5XEG AKG 9.09091
191 6EOZ 58K 9.09091
192 6EOZ AKG 9.09091
193 1ZB6 GST 9.12052
194 1ZB6 DIN 9.12052
195 1DZK PRZ 9.55414
196 2GC0 PAN 9.57447
197 4UWJ MYA 9.59302
198 4UWJ 7L5 9.59302
199 3LVW GSH 9.59302
200 2VFT SOR 9.88372
201 4V24 GYR 9.97305
202 4WO4 JLS 10
203 3ZW2 GAL FUC 10.3448
204 3ZW2 NAG GAL FUC 10.3448
205 3ZW2 GLA NAG GAL FUC 10.3448
206 6F4T OGA 10.5882
207 1VYF OLA 11.1111
208 5GVL GI8 11.3372
209 5GVL PLG 11.3372
210 2IUW AKG 11.3445
211 4IPH 1FJ 11.3821
212 2C1Q BTN 11.9048
213 1QY1 PRZ 12.069
214 1R5L VIV 12.2137
215 2ZMF CMP 12.6984
216 1OS7 AKG 13.0742
217 1OS7 TAU 13.0742
218 5LMK 6ZK 13.1783
219 3FW3 ETS 13.5338
220 3AVR OGA 13.6364
221 1MH5 HAL 13.6986
222 4IAE 1DX 13.7566
223 4QXB OGA 13.9818
224 4BX7 B4F 14.0625
225 5ZCO PSC 18.3673
226 4EES FMN 19.1304
227 5ML3 DL3 19.4631
228 2A1X AKG 20.1299
229 3FW4 CAQ 20.7865
230 2RDQ AKG 21.5278
231 1N5S ADL 23.2143
232 2FCU AKG 23.6422
Pocket No.: 2; Query (leader) PDB : 3NNF; Ligand: AKG; 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: 3nnf.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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