Receptor
PDB id Resolution Class Description Source Keywords
1ALN 2.3 Å EC: 3.5.4.5 CRYSTAL STRUCTURE OF CYTIDINE DEAMINASE COMPLEXED WITH 3-DEA ESCHERICHIA COLI CYTIDINE DEAMINASE VALENCE BUFFER ZINC ENZYME SUBSTRATE
Ref.: CYTIDINE DEAMINASE COMPLEXED TO 3-DEAZACYTIDINE: A BUFFER" IN ZINC ENZYME CATALYSIS. BIOCHEMISTRY V. 35 1335 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTD A:295;
Valid;
none;
submit data
242.229 C10 H14 N2 O5 C1=CN...
ZN A:296;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CTU 2.3 Å EC: 3.5.4.5 TRANSITION-STATE SELECTIVITY FOR A SINGLE OH GROUP DURING CA CYTIDINE DEAMINASE ESCHERICHIA COLI HYDROLASE
Ref.: TRANSITION-STATE SELECTIVITY FOR A SINGLE HYDROXYL DURING CATALYSIS BY CYTIDINE DEAMINASE. BIOCHEMISTRY V. 34 4516 1995
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1ALN - CTD C10 H14 N2 O5 C1=CN(C(=O....
2 1CTU Ki = 1.2 pM ZEB C9 H14 N2 O6 C1=CN(C(=O....
3 1CTT Ki = 30 uM DHZ C9 H14 N2 O5 C1C=CN(C(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ALN - CTD C10 H14 N2 O5 C1=CN(C(=O....
2 1CTU Ki = 1.2 pM ZEB C9 H14 N2 O6 C1=CN(C(=O....
3 1CTT Ki = 30 uM DHZ C9 H14 N2 O5 C1C=CN(C(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ALN - CTD C10 H14 N2 O5 C1=CN(C(=O....
2 1CTU Ki = 1.2 pM ZEB C9 H14 N2 O6 C1=CN(C(=O....
3 1CTT Ki = 30 uM DHZ C9 H14 N2 O5 C1C=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CTD; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 CTD 1 1
2 CTN 0.551724 0.887097
3 AR3 0.551724 0.887097
4 URI 0.491525 0.9
5 U 0.491525 0.9
6 URD 0.491525 0.87931
7 5AE 0.483333 0.854839
8 2TU 0.47541 0.857143
9 F01 0.460317 0.848485
10 ZEB 0.45 0.9
11 CJB 0.444444 0.852459
12 DHZ 0.435484 0.9
13 BRD 0.428571 0.85
14 DKZ 0.411765 0.761194
15 5UD 0.40625 0.859375
16 I5A 0.4 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CTU; Ligand: ZEB; Similar sites found: 201
This union binding pocket(no: 1) in the query (biounit: 1ctu.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OFE NAG 0.001097 0.45206 None
2 2E1A MSE 0.003322 0.41368 None
3 1ZS6 ADP 0.00588 0.40381 None
4 4CO3 ATP 0.01119 0.40371 None
5 2ALG HP6 0.002234 0.40345 None
6 2ALG DAO 0.002234 0.40345 None
7 1B9I PXG 0.001414 0.41407 1.02041
8 3MMR ABH 0.01659 0.40526 1.02041
9 1XHL NDP 0.006789 0.40104 1.36054
10 3D3W NAP 0.00555 0.4055 1.63934
11 1PR9 NAP 0.006606 0.40268 1.63934
12 1Y42 TYR 0.002766 0.42226 1.70068
13 2AQJ FAD 0.009177 0.4184 1.70068
14 2AQJ TRP 0.008823 0.4184 1.70068
15 1F1V DHY 0.00386 0.41109 1.70068
16 1DSS NAD 0.002282 0.41 1.70068
17 1V35 NAI 0.01242 0.4006 1.82371
18 4E28 9MZ 0.007649 0.41485 1.84615
19 1J2Z SOG 0.01094 0.41239 1.85185
20 3OIG NAD 0.01624 0.40834 1.8797
21 2X61 CH 0.003794 0.41167 1.93798
22 3ZPG 5GP 0.001144 0.47597 2.04082
23 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.007143 0.40891 2.04082
24 2BLE 5GP 0.01733 0.4072 2.04082
25 2VAR ANP 0.002429 0.40217 2.04082
26 3PLN U5P 0.009468 0.40026 2.04082
27 1SQS TLA 0.008152 0.42753 2.06612
28 3QDY CBS 0.000545 0.47346 2.0979
29 3QDT A2G GAL 0.008817 0.42465 2.0979
30 3QDY A2G GAL 0.01177 0.41866 2.0979
31 3FS8 ACO 0.01749 0.41522 2.1978
32 3FS8 TDR 0.01848 0.41261 2.1978
33 2Y7P SAL 0.001829 0.42964 2.29358
34 1H6C NDP 0.01012 0.40011 2.30947
35 4M5P MLA 0.00273 0.46646 2.38095
36 2IZ1 ATR 0.001041 0.45307 2.38095
37 1RY2 AMP 0.000916 0.42424 2.38095
38 4M5P 23W 0.01172 0.41874 2.38095
39 3MB5 SAM 0.00646 0.41858 2.38095
40 2C7G ODP 0.01256 0.41012 2.38095
41 3NFZ 3NF 0.002491 0.40872 2.38095
42 3MPI FAD 0.02442 0.40809 2.38095
43 1GV0 NAD 0.003791 0.40783 2.38095
44 1U6R IOM 0.01398 0.40717 2.38095
45 4KCT PYR 0.00526 0.40573 2.38095
46 1H9A NAP 0.006089 0.40517 2.38095
47 2NLI LAC 0.02257 0.40254 2.38095
48 4KQL 1SG 0.02685 0.4007 2.38095
49 3B6R CRN 0.007326 0.40045 2.38095
50 3GE7 AFQ 0.007667 0.40026 2.38095
51 2IYG FMN 0.0001337 0.45613 2.41935
52 2QCX PF1 0.01028 0.40378 2.6616
53 2JBH 5GP 0.004081 0.41013 2.66667
54 2XDQ MGX 0.00272 0.45729 2.72109
55 1PEA ACM 0.004301 0.43952 2.72109
56 1C0I FAD 0.002475 0.43149 2.72109
57 1C0I BE2 0.002475 0.43149 2.72109
58 3FXU TSU 0.002997 0.40416 2.72109
59 2XCG XCG 0.004955 0.40356 2.72109
60 1ECM TSA 0.001822 0.42405 2.75229
61 3OZG SSI 0.0002144 0.42711 2.8
62 2D37 FMN 0.001795 0.41533 2.84091
63 2D37 NAD 0.001977 0.41533 2.84091
64 2Q8H TF4 0.002215 0.46172 3.06122
65 1CKM GTP 0.002829 0.41646 3.06122
66 1Z45 NAD 0.002855 0.41236 3.06122
67 1R6D NAD 0.01196 0.41025 3.06122
68 1YBH FAD 0.006308 0.40999 3.06122
69 3CQD ATP 0.005862 0.40913 3.06122
70 1GRO ICT 0.01022 0.40828 3.06122
71 4LWA Q13 0.007827 0.4064 3.06122
72 4Q3R XA2 0.002884 0.40635 3.06122
73 1R6D DAU 0.01483 0.40577 3.06122
74 3F3E LEU 0.007498 0.40507 3.06122
75 2EJU SAH 0.0008602 0.40486 3.06122
76 2JFV FLC 0.002051 0.44008 3.09278
77 2PWY SAH 0.002844 0.40331 3.10078
78 4NAT ADP 0.01082 0.42605 3.125
79 3LTW HLZ 0.005645 0.42068 3.21429
80 1JT2 FER 0.0274 0.40651 3.35821
81 3KMT SAH 0.002387 0.40486 3.36134
82 3I28 34N 0.002076 0.4354 3.40136
83 1OTH PAO 0.0009999 0.4319 3.40136
84 4KQI RBZ 0.004525 0.40632 3.40136
85 4KQI NIO 0.004525 0.40632 3.40136
86 2J07 FAD 0.01262 0.40628 3.40136
87 2J07 HDF 0.01262 0.40628 3.40136
88 3UEC ALA ARG TPO LYS 0.0109 0.41387 3.42466
89 1XX4 BAM 0.001086 0.44208 3.44828
90 2YC5 6BC 0.002433 0.4213 3.50877
91 3L0E G58 0.002028 0.41342 3.55731
92 1NVV GNP 0.0008546 0.42532 3.61446
93 1C1L GAL BGC 0.004263 0.43258 3.64964
94 4B9E FAH 0.0028 0.44094 3.65448
95 1FW1 GSH 0.001875 0.40865 3.7037
96 2BNE U5P 0.007128 0.40203 3.73444
97 2F2U M77 0.0008589 0.43134 3.7415
98 3O2K DST 0.002429 0.42458 3.7415
99 3BHO B4P 0.01753 0.42439 3.84615
100 1F5F DHT 0.00007695 0.44743 3.90244
101 1SS4 GSH 0.001703 0.49602 3.92157
102 1SS4 CIT 0.0007966 0.47133 3.92157
103 3IIS PID 0.02875 0.40351 3.97351
104 4COQ SAN 0.0134 0.40408 4.04858
105 3UXL CFI 0.01226 0.4267 4.08163
106 1TDF FAD 0.005158 0.41992 4.08163
107 2V6O FAD 0.02275 0.40938 4.08163
108 2XBN PMP 0.002861 0.40648 4.08163
109 3BY8 MLT 0.01066 0.41431 4.22535
110 1Z44 NPO 0.01898 0.43089 4.42177
111 4CS4 ANP 0.001678 0.42973 4.42177
112 1KTC NGA 0.004981 0.41175 4.42177
113 1RZM E4P 0.01903 0.40824 4.42177
114 2NS1 ADP 0.006082 0.40461 4.42177
115 2EB5 OXL 0.004772 0.4239 4.49438
116 1NW5 SAM 0.0003039 0.43162 4.7619
117 1M5B BN1 0.006786 0.42229 4.7619
118 1Y9Q MED 0.007877 0.41429 4.7619
119 4A4Z ANP 0.009171 0.41177 4.7619
120 3GTD MLI 0.008144 0.4081 4.7619
121 1G8S MET 0.0001915 0.48545 4.78261
122 1Q11 TYE 0.005025 0.41159 4.83871
123 2HVW DDN 0.000001896 0.57188 4.8913
124 3MBG FAD 0.001657 0.41499 5.03597
125 4LCN GNG 0.000008098 0.5504 5.10204
126 2ZWS PLM 0.0003603 0.52489 5.10204
127 2RGH FAD 0.0008697 0.44398 5.10204
128 1VJO PLP 0.0005297 0.414 5.10204
129 4R33 TRP 0.004559 0.40869 5.10204
130 4R33 SAH 0.004559 0.40869 5.10204
131 2Q1A 2KT 0.01396 0.40328 5.10204
132 1RKD ADP 0.005966 0.40312 5.10204
133 1RKD RIB 0.005966 0.40312 5.10204
134 3V91 UPG 0.005043 0.42117 5.15464
135 1TUV VK3 0.009088 0.43123 5.26316
136 1ME8 RVP 0.0194 0.41435 5.44218
137 1KOL NAD 0.007731 0.4035 5.44218
138 4F8L GAL 0.01099 0.44392 5.51724
139 3O55 FAD 0.001995 0.4121 5.6
140 4A3R CIT 0.002915 0.41835 5.78231
141 2WGC SIA GAL BGC 0.01495 0.4366 5.84795
142 4NS0 PIO 0.006297 0.43313 6.01504
143 3MAG 3MA 0.01211 0.43278 6.12245
144 1OAA OAA 0.0136 0.40086 6.17761
145 3I51 45C 0.001588 0.41603 6.2963
146 1XE7 GUN 0.009134 0.43112 6.46258
147 4M51 BEZ 0.006932 0.42964 6.46258
148 2Q37 3AL 0.003034 0.42636 6.46258
149 3LZW NAP 0.01636 0.40756 6.46258
150 3LZW FAD 0.008498 0.40403 6.46258
151 3F81 STT 0.002401 0.45998 6.55738
152 1VQ2 DDN 0.0000002694 0.59409 6.73575
153 1QO0 BMD 0.01379 0.40351 6.80272
154 1DXY NAD 0.00466 0.40035 6.80272
155 3RF4 FUN 0.0016 0.43203 6.89655
156 1T0S BML 0.00108 0.4681 6.97674
157 2NX1 RP5 0.0004877 0.43741 7.14286
158 1V9N NDP 0.0008609 0.43431 7.14286
159 2NX1 PEP 0.000636 0.43322 7.14286
160 1SQ5 PAU 0.005371 0.4104 7.14286
161 1LTH NAD 0.0153 0.40524 7.14286
162 1MDZ PLP 0.006778 0.40106 7.14286
163 1MDZ DCS 0.007298 0.40106 7.14286
164 4OWK NGA 0.02051 0.41795 7.24638
165 2Z9V PXM 0.001381 0.43465 7.48299
166 4RJK PYR 0.005572 0.43416 7.48299
167 1T10 F6P 0.00672 0.41166 7.48299
168 2CKM AA7 0.007413 0.40925 7.48299
169 1EXB NDP 0.02443 0.40701 7.76699
170 1RYI FAD 0.0008875 0.44684 7.82313
171 1RYI GOA 0.0009388 0.44589 7.82313
172 2FKA BEF 0.008363 0.41752 7.82313
173 4F4S EFO 0.008675 0.40182 7.89474
174 1X1T NAD 0.00572 0.43316 8.16327
175 1JCM 137 0.002387 0.41381 8.49421
176 3FC4 EDO 0.009963 0.41342 8.84354
177 1Y75 NAG 0.00199 0.42253 9.32203
178 1WGC SIA GAL BGC 0.0009304 0.49074 9.35672
179 4HVK PMP 0.0003345 0.40054 9.52381
180 1ZJ6 G3D 0.003942 0.40128 9.62567
181 1LNX URI 0.003637 0.41737 9.87654
182 2QLX RM4 0.01419 0.4086 10.1852
183 1O9U ADZ 0.0004022 0.49849 10.2041
184 4NM5 ADP 0.002059 0.40652 10.2041
185 1BTN I3P 0.001613 0.49609 10.3774
186 3S7O LBV 0.002715 0.41451 11.3703
187 2ZJ3 G6P 0.001543 0.40713 11.5646
188 1P6O HPY 0.000000189 0.52645 11.8012
189 2HMT NAI 0.01209 0.40623 12.5
190 3FPZ AHZ 0.03832 0.40185 12.585
191 3S9K CIT 0.000369 0.53583 12.7119
192 1ULE GLA GAL NAG 0.01027 0.42148 13.3333
193 2Y6P CTP 0.001791 0.41905 13.9456
194 2R40 EPH 0.005983 0.40119 14.0684
195 3IWD M2T 0.01393 0.41564 14.7059
196 1GR0 NAD 0.02422 0.40824 15.9864
197 1DLJ UGA 0.009723 0.41155 18.7075
198 4C0X AQN 0.003109 0.41234 20.197
199 4C0X FMN 0.002172 0.41234 20.197
200 1UO5 PIH 0.000944 0.5021 23.5294
201 2V5E SCR 0.009655 0.43793 24.7525
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