Receptor
PDB id Resolution Class Description Source Keywords
3UCJ 1.85 Å EC: 4.2.1.1 COCCOMYXA BETA-CARBONIC ANHYDRASE IN COMPLEX WITH ACETAZOLAM COCCOMYXA SP. PA ALPHA/BETA STRAND EXCHANGE LYASE-LYASE INHIBITOR COMPLEX
Ref.: STRUCTURAL STUDIES OF [BETA]-CARBONIC ANHYDRASE FRO GREEN ALGA COCCOMYXA: INHIBITOR COMPLEXES WITH ANIO ACETAZOLAMIDE. PLOS ONE V. 6 28458 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZM A:229;
B:229;
Valid;
Valid;
none;
none;
Ki = 1 uM
222.245 C4 H6 N4 O3 S2 CC(=O...
CL A:232;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:231;
B:230;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:230;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
ZN A:228;
B:228;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UCJ 1.85 Å EC: 4.2.1.1 COCCOMYXA BETA-CARBONIC ANHYDRASE IN COMPLEX WITH ACETAZOLAM COCCOMYXA SP. PA ALPHA/BETA STRAND EXCHANGE LYASE-LYASE INHIBITOR COMPLEX
Ref.: STRUCTURAL STUDIES OF [BETA]-CARBONIC ANHYDRASE FRO GREEN ALGA COCCOMYXA: INHIBITOR COMPLEXES WITH ANIO ACETAZOLAMIDE. PLOS ONE V. 6 28458 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3UCJ Ki = 1 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3UCJ Ki = 1 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3UCJ Ki = 1 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AZM 1 1
2 ARZ 0.471698 0.850746
3 1GO 0.446429 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UCJ; Ligand: AZM; Similar sites found: 253
This union binding pocket(no: 1) in the query (biounit: 3ucj.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005789 0.44747 None
2 1UO4 PIH 0.01788 0.41309 None
3 2OFD NGA 0.006961 0.40512 None
4 1C1L GAL BGC 0.01076 0.4029 None
5 3TKA CTN 0.000813 0.50126 1.32159
6 1C3V PDC 0.0002552 0.45815 1.32159
7 3BL6 FMC 0.002358 0.42169 1.32159
8 3UEC ALA ARG TPO LYS 0.007988 0.40863 1.36986
9 1KC7 PPR 0.001361 0.44256 1.76211
10 1QH9 LAC 0.001628 0.43192 1.76211
11 1Q11 TYE 0.001944 0.4161 1.76211
12 3MAG 3MA 0.02353 0.40703 1.76211
13 3MCT 3MC 0.003551 0.40577 1.76211
14 1E7S NAP 0.0197 0.4016 1.76211
15 1Y7P RIP 0.006624 0.419 1.79372
16 4AIG FLX 0.001874 0.40321 1.99005
17 1SBZ FMN 0.003853 0.43195 2.03046
18 1JH7 UVC 0.001701 0.42451 2.1164
19 2BLE 5GP 0.002036 0.46812 2.20264
20 1HQL GLA MBG 0.0007389 0.45426 2.20264
21 9LDB OXM 0.004033 0.44572 2.20264
22 9LDT OXM 0.004364 0.444 2.20264
23 2HGZ PBF 0.001371 0.44056 2.20264
24 2BGM NAJ 0.01901 0.42215 2.20264
25 3FPZ AHZ 0.03598 0.41935 2.20264
26 3I0O SMI 0.003009 0.41437 2.20264
27 2PTZ PAH 0.004205 0.40748 2.20264
28 1QDS PGA 0.001499 0.40607 2.20264
29 2YVF NAD 0.005954 0.44809 2.64317
30 2YVF FAD 0.005754 0.44809 2.64317
31 1GJW GLC 0.001098 0.44668 2.64317
32 1NZY BCA 0.002205 0.43674 2.64317
33 1RYD GLC 0.001662 0.43154 2.64317
34 4LSJ LSJ 0.001849 0.42987 2.64317
35 1F74 NAY 0.001705 0.42296 2.64317
36 2OWZ CIT 0.00313 0.41987 2.64317
37 2EB5 OXL 0.004298 0.41402 2.64317
38 2W8Q SIN 0.006758 0.41184 2.64317
39 2RHO GDP 0.00929 0.41175 2.64317
40 2WE5 ADP 0.003197 0.40991 2.64317
41 4N49 MGT 0.01107 0.40555 2.64317
42 2P69 PLP 0.005375 0.40406 2.64317
43 1ZUW DGL 0.003153 0.40247 2.64317
44 4NES UD1 0.007908 0.40062 2.64317
45 3CXO 1N5 0.01968 0.40047 2.64317
46 3UBW 6SP 0.001346 0.50611 2.68199
47 2XI7 XI7 0.0004684 0.5052 2.71739
48 4G28 0W8 0.001724 0.41246 2.94118
49 3IHB TRS 0.00005809 0.57314 3.0837
50 4B7E OGA 0.001343 0.42869 3.0837
51 1P9P SAH 0.002916 0.42364 3.0837
52 3PNL ADP 0.003364 0.42111 3.0837
53 2G36 TRP 0.0004531 0.4183 3.0837
54 1V6A TRE 0.00247 0.41788 3.0837
55 2Y0I AKG 0.002903 0.41501 3.0837
56 3P3N AKG 0.004191 0.41449 3.0837
57 2QV7 ADP 0.0001729 0.41332 3.0837
58 3DDN HPV 0.0007291 0.41201 3.0837
59 3FED BIX 0.004016 0.4104 3.0837
60 1LYX PGA 0.0006284 0.40489 3.0837
61 2F2U M77 0.001504 0.40453 3.0837
62 2XUM OGA 0.008605 0.40121 3.0837
63 1H2K OGA 0.009151 0.40007 3.0837
64 2JBH 5GP 0.003036 0.4031 3.11111
65 1TLG GAL 0.02111 0.40255 3.2
66 1ULE GLA GAL NAG 0.002211 0.44092 3.33333
67 3I6B KDO 0.002209 0.41391 3.33333
68 4N7C AEF 0.008634 0.40714 3.40909
69 3QDV A2G 0.002389 0.44778 3.4965
70 3QDW A2G 0.003827 0.43795 3.4965
71 3QDT A2G GAL 0.004634 0.42615 3.4965
72 3QDY A2G GAL 0.004875 0.42514 3.4965
73 3QDV NDG 0.007727 0.40927 3.4965
74 3QDY CBS 0.007867 0.40892 3.4965
75 3QDW NDG 0.01093 0.40259 3.4965
76 1IYE PGU 0.0005259 0.46739 3.52423
77 1SOW OXL 0.001507 0.45738 3.52423
78 1Z44 NPO 0.008756 0.43795 3.52423
79 2PWY SAH 0.002249 0.43 3.52423
80 4JWX 1N4 0.00099 0.42765 3.52423
81 4IOK ADP 0.003528 0.42671 3.52423
82 4LNL PLG 0.001224 0.42623 3.52423
83 1JA9 NDP 0.02863 0.41993 3.52423
84 1X54 4AD 0.00468 0.41854 3.52423
85 4E28 0MZ 0.003129 0.41368 3.52423
86 1T0S BML 0.009378 0.41205 3.52423
87 1OMZ UD2 0.02453 0.40813 3.52423
88 2F7C CCU 0.001131 0.40647 3.52423
89 1G8S MET 0.00653 0.4063 3.52423
90 4LNL 2BK 0.004733 0.40545 3.52423
91 4LNL 2BO 0.004733 0.40545 3.52423
92 4LHM AZZ 0.005089 0.40503 3.52423
93 1JA9 PYQ 0.01535 0.40263 3.52423
94 3GEG NAD 0.01465 0.40219 3.52423
95 1AX2 NDG GAL 0.004628 0.40123 3.52423
96 2WCV FUC 0.001514 0.41461 3.57143
97 1TRD PGH 0.0009817 0.40458 3.6
98 1JGS SAL 0.003254 0.46071 3.62319
99 1JAC AMG 0.02619 0.40467 3.7594
100 2IZ1 ATR 0.000749 0.44622 3.96476
101 4B9E FAH 0.001833 0.43686 3.96476
102 3LTW HLZ 0.00235 0.42516 3.96476
103 3NNF AKG 0.005345 0.41 3.96476
104 1SQ5 PAU 0.004192 0.40293 3.96476
105 3U7Y FLC 0.04825 0.40069 3.96476
106 3SCH TB6 0.003881 0.41591 4.0404
107 2Y7P SAL 0.001073 0.42627 4.12844
108 3KMT SAH 0.0004456 0.41105 4.20168
109 2FWP ICR 0.01586 0.40897 4.37158
110 3Q9T FAY 0.0000512 0.52069 4.40529
111 2VDJ HSE 0.00007428 0.50861 4.40529
112 1WHT BZS 0.0009162 0.44251 4.40529
113 2Q3M MLA 0.005766 0.42939 4.40529
114 2QGI UDP 0.002009 0.42155 4.40529
115 1XHL NDP 0.0073 0.42009 4.40529
116 4QVH FLC 0.03027 0.41305 4.40529
117 1UZN NAP 0.003591 0.41019 4.40529
118 2HGS GSH 0.0004248 0.40931 4.40529
119 3TKY SAH 0.01986 0.40315 4.40529
120 1PX8 XYP 0.00581 0.40268 4.40529
121 2BO4 FLC 0.01218 0.40051 4.40529
122 2YD6 FLC 0.001382 0.50109 4.71698
123 2EFJ SAH 0.0001024 0.47374 4.84582
124 2WQP WQP 0.003516 0.42677 4.84582
125 3CEV ARG 0.001564 0.41408 4.84582
126 2J0W ADP 0.004693 0.40771 4.84582
127 3W8S GSH 0.005039 0.40521 4.85437
128 3S9K CIT 0.007295 0.43821 5.08475
129 2D37 NAD 0.00474 0.4228 5.11364
130 2D37 FMN 0.004377 0.4228 5.11364
131 1NU4 MLA 0.006314 0.44547 5.15464
132 1O9U ADZ 0.0007099 0.47307 5.28634
133 2HW1 FRU 0.001905 0.42249 5.28634
134 3SQG COM 0.01249 0.42098 5.28634
135 4PO2 ASN ARG LEU LEU LEU THR GLY 0.005815 0.41464 5.28634
136 1P9B HDA 0.004982 0.40541 5.28634
137 4GYW UDP 0.01741 0.40391 5.28634
138 3CL7 HYN 0.01058 0.40387 5.28634
139 2DWU DGL 0.003196 0.40225 5.28634
140 2BZ1 TAU 0.03198 0.40797 5.61225
141 1FIQ MTE 0.001388 0.4481 5.72687
142 1FIQ SAL 0.001611 0.4481 5.72687
143 2YIV YIV 0.00158 0.44763 5.72687
144 1TDF FAD 0.004137 0.44527 5.72687
145 1I0Z OXM 0.007146 0.42491 5.72687
146 1FIQ FAD 0.006735 0.42395 5.72687
147 2Z9V PXM 0.001469 0.42089 5.72687
148 1TDF NAP 0.03563 0.41651 5.72687
149 3U1T MLI 0.005904 0.41444 5.72687
150 3LL5 IP8 0.01224 0.40569 5.72687
151 1Y1A GSH 0.01118 0.4368 6.01093
152 3F81 STT 0.01024 0.41738 6.01093
153 3UDG TMP 0.00132 0.46015 6.1674
154 4TSK NDP 0.009981 0.43501 6.1674
155 4P05 4NS 0.003234 0.42181 6.1674
156 1UJ5 5RP 0.0008994 0.40726 6.1674
157 3DX5 DHB 0.001447 0.4067 6.1674
158 4ARF IP8 GLY PRO ALA 0.00484 0.40507 6.1674
159 3ZPG 5GP 0.01886 0.40458 6.1674
160 1FDJ 2FP 0.004148 0.40311 6.1674
161 3OZG SSI 0.005428 0.4031 6.1674
162 3C1O NAP 0.01165 0.40214 6.1674
163 2W3L DRO 0.002511 0.44674 6.25
164 3VPQ GSH 0.005392 0.40401 6.37255
165 4W6Z ETF 0.001043 0.46505 6.60793
166 2GDZ NAD 0.002253 0.4392 6.60793
167 1ZFJ IMP 0.03151 0.42841 6.60793
168 1QO0 BMD 0.002693 0.42264 6.60793
169 2Q1A 2KT 0.003269 0.41907 6.60793
170 3UH0 TSB 0.006244 0.41178 6.60793
171 4BT5 23B 0.002543 0.40603 6.60793
172 2C4I BTN 0.005181 0.4039 6.60793
173 1RZM PEP 0.004263 0.40264 6.60793
174 1PEA ACM 0.0161 0.4012 6.60793
175 1JN2 SFP 0.008024 0.46831 7.04846
176 1WTC ACP 0.0009786 0.44888 7.04846
177 1Y4Z PCI 0.0002455 0.41056 7.04846
178 4KCF FMN 0.001135 0.40256 7.04846
179 1R27 MGD 0.02603 0.40059 7.04846
180 2X2T GAL NGA 0.001285 0.4607 7.18954
181 4AF5 CIT 0.0006014 0.45026 7.36842
182 1XX4 BAM 0.0009064 0.46798 7.48899
183 3RKR NAP 0.001234 0.4011 7.48899
184 4F8L GAL 0.003711 0.45769 7.58621
185 1H2M OGA 0.008715 0.40097 7.69231
186 1Y2W NAG 0.005647 0.40899 7.74648
187 1T8U UAP SGN IDS SGN 0.01084 0.41926 7.92952
188 1T8U A3P 0.00398 0.41451 7.92952
189 4JEJ 1GP 0.000773 0.40847 7.92952
190 2XBP ATP 0.01187 0.42434 7.9646
191 2PYU IMP 0.003063 0.41406 8.21918
192 4DQ2 BTX 0.00483 0.42385 8.37004
193 1QB7 ADE 0.0005122 0.42252 8.37004
194 3CBG 4FE 0.01784 0.41315 8.37004
195 4G1V FAD 0.009757 0.40825 8.37004
196 1VBH PEP 0.00469 0.40649 8.37004
197 4JCA CIT 0.001539 0.46677 8.38323
198 3BY8 MLT 0.003989 0.42196 8.4507
199 1TUV VK3 0.01725 0.40646 8.77193
200 1H2B OCA 0.0009844 0.43421 8.81057
201 1PR9 NAP 0.003979 0.43259 8.81057
202 1R0X ATP 0.008698 0.41801 8.81057
203 1WRA PC 0.009753 0.40479 8.81057
204 4EXO PYR 0.01572 0.40168 8.90411
205 1SC3 MLI 0.008191 0.41476 9.09091
206 1ECM TSA 0.001361 0.41637 9.17431
207 1H16 PYR 0.002681 0.43708 9.2511
208 4RJK PYR 0.01048 0.40982 9.2511
209 3KJI ADP 0.005184 0.40389 9.2511
210 4R33 SAH 0.01887 0.40353 9.2511
211 4R33 TRP 0.01887 0.40353 9.2511
212 2NCD ADP 0.0009303 0.43521 9.69163
213 2VAR KDF 0.0007606 0.4077 9.69163
214 2VAR AMP 0.001458 0.4066 9.69163
215 2VAR KDG 0.0009011 0.40503 9.69163
216 1Y9Q MED 0.002235 0.42608 10.1322
217 4M51 BEZ 0.01287 0.4057 10.1322
218 1TU3 GNP 0.002715 0.42991 10.5263
219 3DAG FEG 0.01036 0.40573 10.5727
220 3N5O GSH 0.001501 0.42954 11.0132
221 3HZL 6PC 0.006597 0.42658 11.0132
222 3I7S PYR 0.00603 0.42089 11.0132
223 1HEX NAD 0.007344 0.41481 11.4537
224 1H8G CHT 0.03265 0.40748 11.5789
225 2O66 FLC 0.006276 0.40131 11.8519
226 2DKH 3HB 0.0119 0.41847 11.8943
227 2DKH FAD 0.02243 0.40029 11.8943
228 4USQ FAD 0.003505 0.43616 12.3348
229 1KBJ FMN 0.004851 0.41944 12.3348
230 3P7I P7I 0.003722 0.40496 12.3348
231 3PMA SCR 0.003929 0.40404 12.3348
232 2AEB ABH 0.02238 0.40087 12.3348
233 2XDQ MGX 0.007363 0.42429 12.7753
234 1YAG ATP 0.009582 0.40412 13.2159
235 1DXY COI 0.0006437 0.4751 13.6564
236 2Q97 ATP 0.001596 0.43432 13.6564
237 2ZWS PLM 0.0114 0.43187 13.6564
238 1R37 NAD 0.002 0.44664 14.5374
239 4DN8 BMA 0.005752 0.40864 14.7436
240 3ZGE ASP 0.008409 0.41423 14.978
241 4WBD CIT 0.001139 0.45416 15.859
242 3F8C HT1 0.002742 0.41602 15.873
243 3BS8 PMP 0.004662 0.40114 16.2996
244 1DL7 NCH 0.01429 0.42665 17.4312
245 2C31 ADP 0.005992 0.45303 19.3833
246 2C31 TZD 0.01361 0.43685 19.3833
247 1PTR PRB 0.000698 0.45535 20
248 2Q8H TF4 0.002264 0.4489 20.7048
249 3H86 AP5 0.01096 0.43064 20.7048
250 4M5P MLA 0.006837 0.43418 21.1454
251 4M5P 23W 0.006345 0.41986 21.1454
252 2F01 BTQ 0.02798 0.4187 24.4094
253 2F01 BTN 0.02798 0.4187 24.4094
Pocket No.: 2; Query (leader) PDB : 3UCJ; Ligand: AZM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ucj.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback