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Receptor
PDB id Resolution Class Description Source Keywords
5CIC 2.1 Å EC: 1.11.1.5 COMPLEX OF YEAST CYTOCHROME C PEROXIDASE (W191G) BOUND TO 3- AMINOBENZOTRIFLUORIDE WITH ISO-1 CYTOCHROME C SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) ELECTRON TRANSFER HEME PROTEINS ELECTRON HOPPING MULTI-STTUNNELING PHOTOCHEMISTRY ELECTRON TRANSPORT-OXIDOREDUCTAS
Ref.: CONSTRAINTS ON THE RADICAL CATION CENTER OF CYTOCHR PEROXIDASE FOR ELECTRON TRANSFER FROM CYTOCHROME C. BIOCHEMISTRY V. 55 4807 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:301;
C:301;
B:201;
D:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
51R C:302;
A:302;
Valid;
Valid;
none;
none;
submit data
161.124 C7 H6 F3 N c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CIC 2.1 Å EC: 1.11.1.5 COMPLEX OF YEAST CYTOCHROME C PEROXIDASE (W191G) BOUND TO 3- AMINOBENZOTRIFLUORIDE WITH ISO-1 CYTOCHROME C SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) ELECTRON TRANSFER HEME PROTEINS ELECTRON HOPPING MULTI-STTUNNELING PHOTOCHEMISTRY ELECTRON TRANSPORT-OXIDOREDUCTAS
Ref.: CONSTRAINTS ON THE RADICAL CATION CENTER OF CYTOCHR PEROXIDASE FOR ELECTRON TRANSFER FROM CYTOCHROME C. BIOCHEMISTRY V. 55 4807 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5CIC - 51R C7 H6 F3 N c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5CIC - 51R C7 H6 F3 N c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5CIC - 51R C7 H6 F3 N c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 51R; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 51R 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CIC; Ligand: 51R; Similar sites found with APoc: 217
This union binding pocket(no: 1) in the query (biounit: 5cic.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4AUT FAD 1.85185
2 4BQS K2Q 2.27273
3 4BQS ADP 2.27273
4 5EZ7 FAD 2.77778
5 3REU ATP 2.77778
6 4ZLU ADP 2.77778
7 5O96 SAM 2.85714
8 2BD0 NAP 2.86885
9 3EFS BTN 3.00429
10 3MJY IJZ 3.06122
11 3MJY FMN 3.06122
12 4EWN 0VR 3.06122
13 5ZBC FAD 3.06122
14 5XDT MB3 3.06122
15 5XDT ZI7 3.06122
16 1T57 FMN 3.39806
17 2OAT PFM 3.40136
18 2E0N SAH 3.4749
19 5WO4 B7V 3.7037
20 3FPZ AHZ 3.7037
21 3ZKI WZV 3.7037
22 3GLC R5P 4.08163
23 5DX0 SFG 4.08163
24 1RSD PSB 4.13223
25 3OVR 5SP 4.62963
26 2FLI DX5 4.62963
27 2DVZ GLU 4.62963
28 1VCE SAH 4.62963
29 2GTF P1R 4.62963
30 5JFL NAD 4.62963
31 1DJN FMN 4.62963
32 5WKC TP9 4.62963
33 1WNG SAH 4.62963
34 1T9D PYD 4.62963
35 1V25 ANP 4.62963
36 5EJL C2E 4.62963
37 4K26 NDP 4.62963
38 3HBN UDP 4.62963
39 1PQ7 ARG 4.62963
40 5GJO PLP 4.62963
41 4D86 ADP 4.62963
42 2QBU SAH 4.74138
43 4BVA NDP 4.7619
44 5W5R PYR 4.7619
45 2DT9 THR 4.79042
46 2YBQ SAH 4.79452
47 1V3S ATP 5.17241
48 6B8B ADP 5.22088
49 4P5E N6P 5.26316
50 5OCG GNP 5.29101
51 4KS7 X4Z 5.55556
52 5NEA 8V8 5.55556
53 4E1Z 0MX 5.55556
54 2G50 ALA 5.55556
55 3TTC ADP 5.55556
56 3HVJ 705 5.55556
57 4G31 0WH 5.55556
58 1NVM NAD 5.55556
59 1NAA 6FA 5.55556
60 1QL9 ZEN 5.55556
61 3E9I XAH 5.55556
62 4WZH FMN 5.55556
63 4USQ FAD 5.55556
64 4DXD 9PC 5.55556
65 3EYA FAD 5.55556
66 2OO0 PLP 5.55556
67 6G9I CXX 5.55556
68 4YCA NDP 5.55556
69 3LXN MI1 5.66038
70 4WHZ 3NL 5.78231
71 5LI1 ANP 5.78231
72 1TU3 GNP 5.84795
73 1EK0 GNP 5.88235
74 5L9O GOP 5.97015
75 1W8S FBP 6.08365
76 4GJ3 0XP 6.12245
77 2GU8 796 6.12245
78 5ZYN FAD 6.12245
79 3BNK FMN 6.12245
80 5ZHO A2G GLA FUC 6.17284
81 4CS4 ANP 6.20438
82 2IV3 UDP 6.43275
83 3LXK MI1 6.48148
84 4L3L 5FI 6.48148
85 5EW9 5VC 6.48148
86 1I8T FAD 6.48148
87 4XTX 590 6.48148
88 5TA6 79D 6.48148
89 4EI7 GDP 6.48148
90 2CDU FAD 6.48148
91 6A1G 9OL 6.48148
92 1Z08 GNP 6.48148
93 3UYK 0CX 6.48148
94 4O9S 2RY 6.48148
95 2C78 GNP 6.48148
96 5D4V SAH 6.48148
97 5T9E NAP 6.48148
98 5EY9 5SV 6.80272
99 1YRB GDP 6.87023
100 1UDH URA 7.37705
101 1RE8 BD2 7.40741
102 1HXD BTN 7.40741
103 2QCS ANP 7.40741
104 1OE0 TTP 7.40741
105 4ZS4 ATP 7.40741
106 1G51 AMP 7.40741
107 3LU1 NAD 7.40741
108 2PID YSA 7.40741
109 2VH6 GSV 7.46269
110 5V59 8X1 7.48299
111 5Y4R C2E 7.58621
112 5XFV FMN 7.82313
113 2OJW ADP 7.82313
114 4B2D FBP 7.82313
115 3BXF 13P 7.84314
116 4RT1 C2E 8.03571
117 1BZL FAD 8.16327
118 1IA9 ANP 8.33333
119 4NW6 2NS 8.33333
120 4CE5 PDG 8.33333
121 4WNK 453 8.33333
122 1LSH PLD 8.33333
123 3HXU A5A 8.33333
124 1D1T NAD 8.33333
125 6CGD GNP 8.33333
126 4UUG PXG 8.33333
127 2W2X GSP 8.33333
128 3EXS 5RP 8.33333
129 1XK9 P34 8.33333
130 5XHA FRU 8.33333
131 4RRG A3T 8.33333
132 2J9C ATP 8.40336
133 2J9D ADP 8.40336
134 4WOP CTP 8.88889
135 2BLN U5P 9.18367
136 2OQ2 A3P 9.1954
137 3PE2 E1B 9.25926
138 5KVA SAM 9.25926
139 2NVA PL2 9.25926
140 2ZRU FMN 9.52381
141 6GAS FAD 9.86395
142 4JK3 NAD 10.0386
143 4WB6 ATP 10.1852
144 5BU2 ADP 10.1852
145 5H68 AGS 10.1852
146 1YJQ NAP 10.5442
147 4X7G NAP 10.757
148 5YB7 FAD 10.8844
149 5YB7 ORN 10.8844
150 6CC0 EWM 10.9705
151 1WPY BTN 11.1111
152 4ONA UW1 11.1111
153 1KBJ FMN 11.1111
154 1KBI FMN 11.1111
155 1KBI PYR 11.1111
156 1CLU DBG 11.1111
157 4TWP AXI 11.1111
158 5MSD BEZ 11.1111
159 1OG1 TAD 11.1111
160 4K81 GTP 11.1111
161 5W3K 9TY 11.1111
162 5W3K NDP 11.1111
163 1VKO NAD 11.1111
164 2C5L GTP 11.1111
165 3UDZ ADP 11.1111
166 5XLY C2E 11.2782
167 2EW1 GNP 11.4428
168 3D3W NAP 11.4754
169 6CI9 NAP 12.037
170 5H2U 1N1 12.037
171 4FG8 ATP 12.037
172 3V8S 0HD 12.9252
173 5XVG 8FX 12.963
174 2GJ8 ALF GDP 12.963
175 4A2A ATP 12.963
176 2IVF MD1 12.963
177 4KBA 1QM 12.963
178 5W4W 9WG 12.963
179 1RYD NDP 12.963
180 5VM6 9EG 13.1387
181 3MVH WFE 13.2653
182 3FHI ANP 13.6364
183 1EP2 FMN 13.7931
184 1EP2 ORO 13.7931
185 4JWJ SAH 13.8889
186 2B7D C1B 13.8889
187 6EMU SAM 13.8889
188 3MJH GTP 14.7059
189 5UR1 YY9 14.8148
190 5UIU 8CG 14.8148
191 1Z0J GTP 15.2542
192 4GID 0GH 15.3061
193 1LVK MNT BEF 15.7407
194 3VKC FPQ 15.7407
195 1JIL 485 15.7407
196 3ABI NAD 15.7407
197 3GD8 GOL 16.1435
198 3PVW QRX 16.6667
199 5O4J SAH 16.6667
200 5O4J PJL 16.6667
201 5UKL SIX 16.6667
202 1MFI FHC 16.6667
203 1H5S TMP 17.4061
204 2ZTG A5A 17.5926
205 4M69 ANP 18.7279
206 2FFQ GSP 19.883
207 1YZQ GNP 20
208 4Z24 FAD 21.2963
209 3KYG 5GP 5GP 22.2222
210 2RDE C2E 22.2222
211 5IRR GSP 24.0741
212 1O97 FAD 25
213 1O97 AMP 25
214 1O94 AMP 25
215 4L9I 8PR 26.8519
216 2YAK OSV 27.7778
217 5CJH 522 47.9592
Pocket No.: 2; Query (leader) PDB : 5CIC; Ligand: 51R; Similar sites found with APoc: 146
This union binding pocket(no: 2) in the query (biounit: 5cic.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1L3I SAH 2.60417
2 5E4R NAP 3.06122
3 4XDZ NDP 3.06122
4 5G3U FDA 3.06122
5 5G3U ITW 3.06122
6 1NV8 MEQ 3.16901
7 1NV8 SAM 3.16901
8 4TSK NDP 3.40136
9 4LWP SAH 3.40136
10 5MPT SAH 3.40136
11 5H4S RAM 3.7037
12 4RDI ATP 3.7037
13 4RDH AMP 3.7037
14 4D79 ATP 3.7037
15 2CVZ NDP 3.80623
16 1WP4 NDP 3.80623
17 5Y8L NAD 4.42177
18 5Y8L HUI 4.42177
19 2J4K U5P 4.62963
20 2OBF F83 4.62963
21 2OBF SAH 4.62963
22 1ZK7 FAD 4.62963
23 3WLE NAD 4.62963
24 3H2B SAH 4.62963
25 4XT8 NAP 4.62963
26 3LCV SAM 4.62963
27 1Q7B NAP 4.62963
28 4KQW NAP 4.7619
29 4BVA T3 4.7619
30 5YJF SAH 4.92958
31 5YJF 8WO 4.92958
32 3KOX Z98 4.95868
33 4R38 RBF 5
34 1JG3 ADN 5.10638
35 2VHA GLU 5.55556
36 5JE8 NAD 5.55556
37 2PLK P3D 5.55556
38 1UPF URF 5.55556
39 1F9V ADP 5.55556
40 4WKC BIG 5.55556
41 1A59 COA 5.55556
42 3N5O GSH 5.55556
43 3NK7 SAM 5.77617
44 3A28 NAD 5.81395
45 2H29 DND 5.82011
46 4JAL SAH 5.98802
47 5T9F TYR 6.48148
48 3TA2 AKG 6.48148
49 1YS4 NAP 6.48148
50 4JWH SAH 6.48148
51 2C6Q IMP 6.80272
52 4E13 NAD 7.06714
53 2DPM SAM 7.39437
54 1TUF AZ1 7.40741
55 5A5W GUO 7.40741
56 6F97 FAD 7.40741
57 1EDO NAP 7.40741
58 5X20 NAD 7.40741
59 3TNF GNP 7.40741
60 4M38 SAH 7.40741
61 3IHG FAD 7.40741
62 4M37 SAH 7.40741
63 3TKA SAM 8.16327
64 5JAQ NAI 8.33333
65 4MDH NAD 8.33333
66 4ZRN NAD 8.33333
67 4ZRN UPG 8.33333
68 3PPM JG1 8.33333
69 5FFF NAP 8.33333
70 1DQX BMP 8.33333
71 5FEU NAP 8.33333
72 1CS4 GSP 8.33333
73 1L1E SAH 8.36237
74 2YVK MRU 8.84354
75 3CU0 UDP 8.8968
76 5LU5 M7P 9.13706
77 1V2X SAM 9.25926
78 1V97 MTE 9.25926
79 2A14 SAH 9.25926
80 2JB2 FAD 9.25926
81 4CNG SAH 9.25926
82 1V47 ADX 9.25926
83 3RK1 ATP 9.25926
84 4J4H NAI 10.0386
85 4J4H 1J1 10.0386
86 5OJL TXP 10.1852
87 2VVM FAD 10.1852
88 4KWI 1TJ 10.1852
89 4KWI NAP 10.1852
90 2VVL FAD 10.1852
91 5TTJ FAD 10.1852
92 3O0Q GDP 10.1852
93 3O0Q ADN 10.1852
94 1REO FAD 10.1852
95 2EXX NAP 10.1852
96 2GK6 ADP 10.1852
97 5TS5 FAD 10.5442
98 2IHU TP9 11.1111
99 1F76 FMN 11.1111
100 1F06 NDP 11.1111
101 1F06 2NP 11.1111
102 1UPA TPP 11.1111
103 5L3S GNP 11.1111
104 1PR9 NAP 11.4754
105 2VJ8 HA2 11.5646
106 4CNE SAH 11.6105
107 3JQQ A2P 12.037
108 1FL2 FAD 12.037
109 5M58 SAH 12.037
110 1KYZ FER 12.037
111 1KYZ SAH 12.037
112 1ZOS MTM 12.1739
113 5WXH ALA ARG THR M3L GLN THR ALA 12.6984
114 1N2X SAM 12.963
115 5THQ NDP 12.963
116 1WG8 SAM 12.963
117 3RIY NAD 12.963
118 2Q46 NAP 12.963
119 4KP7 1UQ 13.2653
120 2OI2 DP6 13.3562
121 4JWF SAH 13.8249
122 4A0S NAP 13.8889
123 2GKS ADP 13.8889
124 5SZH GNP 14.3791
125 1WDK NAD 14.8148
126 2HFU MEV 14.8148
127 3FWN ATR 14.8148
128 6BTN E8M 15.3465
129 5ECP MET 15.7407
130 5ECP JAA 15.7407
131 4OSP NAP 16.6667
132 4J75 TYM 16.6667
133 5O4J 9KH 16.6667
134 3BGD SAH 16.6667
135 3BGD PM6 16.6667
136 2HJR APR 16.6667
137 1VLH PNS 17.341
138 3PT9 SAH 18.5185
139 1PN0 IPH 19.4444
140 1PN0 FAD 19.4444
141 1KYQ NAD 19.4444
142 4BMX ADE 19.5219
143 4FFS BIG 20.0837
144 1E3W NAD 21.2963
145 4IO2 GLU 26.8519
146 5Z2L NDP 33.3333
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