-->
Receptor
PDB id Resolution Class Description Source Keywords
3HRD 2.2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF NICOTINATE DEHYDROGENASE EUBACTERIUM BARKERI SELENIUM LIGAND 2FE-2S IRON IRON-SULFUR METAL-BINDING OXIDOREDUCTASE
Ref.: THE MO-SE ACTIVE SITE OF NICOTINATE DEHYDROGENASE PROC.NATL.ACAD.SCI.USA V. 106 11055 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
18095_18096_18097_ B:920;
Invalid;
none;
submit data n/a n/a n/a n/a
18231_ F:920;
Part of Protein;
none;
submit data n/a n/a n/a n/a
18232_18233_ F:920;
Invalid;
none;
submit data n/a n/a n/a n/a
CA E:5663;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FAD C:900;
G:900;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FES D:907;
D:908;
H:907;
H:908;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
MCN B:921;
F:921;
Valid;
Valid;
none;
none;
submit data
696.501 C19 H22 N8 O13 P2 S2 C1=CN...
MG A:426;
A:427;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
NIO B:5661;
E:5660;
Valid;
Valid;
none;
none;
submit data
123.109 C6 H5 N O2 c1cc(...
NO3 A:5658;
C:5659;
E:5662;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.005 N O3 [N+](...
SE A:922;
E:922;
Part of Protein;
Part of Protein;
none;
none;
submit data
78.96 Se [SeH2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HRD 2.2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF NICOTINATE DEHYDROGENASE EUBACTERIUM BARKERI SELENIUM LIGAND 2FE-2S IRON IRON-SULFUR METAL-BINDING OXIDOREDUCTASE
Ref.: THE MO-SE ACTIVE SITE OF NICOTINATE DEHYDROGENASE PROC.NATL.ACAD.SCI.USA V. 106 11055 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 3HRD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3HRD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3HRD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Ligand no: 2; Ligand: MCN; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 MCN 1 1
2 CDP 0.557692 0.819277
3 HF4 0.542056 0.819277
4 CTP 0.542056 0.819277
5 C2G 0.535714 0.809524
6 CDC 0.517241 0.712766
7 CDM 0.512821 0.764045
8 7XL 0.508929 0.8
9 C5G 0.508475 0.821429
10 PCD 0.496403 0.909091
11 CXY 0.491667 0.821429
12 C5P 0.485714 0.807229
13 CAR 0.485714 0.807229
14 C 0.485714 0.807229
15 1AA 0.484127 0.857143
16 C C C C 0.442623 0.797619
17 C C 0.441667 0.807229
18 2AA 0.438849 0.737864
19 CSQ 0.426357 0.833333
20 CSV 0.426357 0.833333
21 91P 0.414286 0.873563
22 CTN 0.403846 0.722892
23 AR3 0.403846 0.722892
Ligand no: 3; Ligand: NIO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NIO 1 1
2 5F8 0.487805 0.789474
3 BEZ 0.433333 0.625
4 5HN 0.428571 0.695652
5 61O 0.418605 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HRD; Ligand: FAD; Similar sites found with APoc: 233
This union binding pocket(no: 1) in the query (biounit: 3hrd.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5H4S RAM 3.75
3 1QK3 5GP 3.86266
4 4RHY 3QG 3.9801
5 2WW4 ADP 4
6 1UPF URF 4.01786
7 1F0X FAD 4.05405
8 1UF5 CDT 4.29043
9 3JU6 ARG 4.375
10 4CYI ATP 4.375
11 1SFF IK2 4.375
12 1QDS PGA 4.38247
13 2ZV2 609 4.39189
14 4TVD BGC 4.39189
15 1UJ5 5RP 4.40529
16 1P19 IMP 4.52489
17 4BTK DTQ 4.74777
18 5XQL C2E 5
19 1SW0 PGA 5
20 3NB0 G6P 5
21 1SES AHX 5
22 4EIL FOL 5
23 4PTN PYR 5.06757
24 4XJC TTP 5.08475
25 4JB1 NAP 5.15152
26 4JB1 FAD 5.15152
27 3NJQ NJQ 5.18135
28 2GQT FAD 5.22388
29 2F57 23D 5.36278
30 5WNL STU 5.40541
31 1Q19 SSC 5.41176
32 1O5O U5P 5.42986
33 4RF7 ARG 5.45455
34 5CQG 55C 5.45455
35 1NE7 16G 5.53633
36 2Q4W FAD 5.625
37 6AR9 3L4 5.625
38 6BMS POV 5.74324
39 4AOA IK2 5.74324
40 2VL8 UDP 5.74324
41 2PS1 ORO 5.75221
42 2PS1 PRP 5.75221
43 3SRV S19 6.06061
44 3K8D KDO 6.06061
45 3TTM PUT 6.06061
46 1A99 PUT 6.08108
47 2HHP FLC 6.11765
48 1MZV AMP 6.25
49 2X1L MET 6.25
50 2V51 ATP 6.25
51 5YPU ATP 6.25
52 3V8S 0HD 6.41892
53 1XTT U5P 6.48148
54 3DUV KDO 6.48855
55 4P83 U5P 6.59341
56 2JBH 5GP 6.66667
57 2I0K FAD 6.66667
58 2J5V PCA 6.66667
59 5LPB ADP 6.75676
60 1C3M MAN MAN 6.80272
61 6CS8 F9Y 6.875
62 5T8U LPA 6.875
63 2CE7 ADP 6.875
64 1GPM CIT 6.875
65 3F81 STT 6.875
66 3E3U NVC 6.875
67 5M06 ADP 6.88406
68 1V7Z CRN 6.92308
69 3WXL ADP 6.94981
70 4UWH JXM 6.98835
71 1GVF PGH 6.99301
72 4Q3S X7A 7.27273
73 1UWC FER 7.27969
74 4JEJ 1GP 7.37705
75 1VBO MAN 7.38255
76 1HGX 5GP 7.5
77 5CX6 CDP 7.5
78 5LV1 78T 7.5
79 2JFV FLC 7.5
80 4O1P ANP 7.5
81 6BYF CIT 7.64706
82 6CQF F97 7.74411
83 6BFN DL1 7.77027
84 3A76 SPD 7.87879
85 5WPJ NDP 7.87879
86 4ZM4 PLP 8
87 3IP8 B85 8.06452
88 1CT9 GLN 8.10811
89 4UXL 5P8 8.10811
90 2JK0 ASP 8.125
91 5W7B MYR 8.125
92 2TOH HBI 8.125
93 4YJI TYL 8.125
94 4I7E PEP 8.15047
95 3CQ5 PMP 8.18182
96 6AM8 TRP 8.18182
97 4DE3 DN8 8.36502
98 5LX6 78P 8.37696
99 4OOP DUP 8.43373
100 6FDF SAH 8.48485
101 1UNH IXM 8.65385
102 2QS8 MET 8.75
103 1TRD PGH 8.8
104 2D0O ADP 8.8
105 5KQG 6VX 8.98876
106 5XGX DAS DLY 9.12162
107 2HXW FLC 9.2827
108 4RUS NDG 9.375
109 5CGE 51F 9.375
110 6GN6 GLC 9.375
111 5WC2 ADP 9.375
112 1SQF SAM 9.375
113 4L9I 8PR 9.375
114 2JKY 5GP 9.38967
115 1T3D CYS 9.41177
116 1EJ0 SAM 9.44444
117 3IX9 MTX 9.47368
118 3QH2 3NM 9.50226
119 1Q5H DUD 9.52381
120 1E8G FCR 9.64706
121 1E8G FAD 9.64706
122 5MRH Q9Z 9.7973
123 5GS9 ARG 9.7973
124 2MBR FAD 9.7973
125 5OSW AE4 9.7973
126 2MBR EPU 9.7973
127 5CEO 50D 10
128 1M0S CIT 10.0457
129 2YPI PGA 10.1215
130 3AB4 THR 10.1351
131 3AB4 LYS 10.1351
132 1YRE COA 10.1523
133 4CBX ATP 10.2362
134 5N53 8NB 10.2564
135 3UEC ALA ARG TPO LYS 10.274
136 4P86 5GP 10.625
137 4CP8 MLI 10.625
138 4PVR ASP 10.625
139 3S6X SIA GAL BGC 10.625
140 3V78 ET 10.625
141 3W8X FTK 10.625
142 3W8X FAD 10.625
143 3HYK A3P 10.6557
144 2OL1 UMP 10.8844
145 3T64 DU3 11.0497
146 2DTJ THR 11.236
147 6BR8 6OU 11.25
148 3B6O TMP 11.7409
149 1JPA ANP 11.875
150 2AK3 AMP 11.9469
151 4K47 WMP 11.9792
152 1P0Z FLC 12.2137
153 4AVV CD 12.2549
154 4AVV GHE 12.2549
155 4XCP PLM 12.3529
156 1L1Q 9DA 12.3656
157 1N13 AG2 12.3894
158 3QMN A3P 12.4031
159 1V59 NAD 12.5
160 3MBI HSX 12.5436
161 3F4F UMP 12.5749
162 1DQN IMU 12.6087
163 3B6C SDN 12.8205
164 5VJN ADE 12.8342
165 5VJN IR8 12.8342
166 5IFS ADP 12.8378
167 3PTG 932 12.8378
168 4GYS MLI 13.0303
169 3OZG SSI 13.125
170 3ZFD ANP 13.125
171 5AE2 FAD 13.1757
172 5AE2 FYC 13.1757
173 3QDV NDG 13.2867
174 2QRD ATP 13.4021
175 1SJN DUP 13.5294
176 1TLG GAL 13.6
177 3MN6 ATP 13.6364
178 4MIX UD1 13.75
179 5ZZB ATP 13.9706
180 5YEE ATP 13.9706
181 1QB7 ADE 13.9831
182 5LWY OLB 14.0187
183 3P48 DUP 14.2857
184 1LSS NAD 14.2857
185 5TWO 7MV 14.3382
186 5OFW 9TW 14.375
187 4WNP 3RJ 14.375
188 5A1S FLC 15
189 4Y8D 49J 15
190 6APV 3L4 15.2778
191 1XXA ARG 15.3846
192 1APZ ASP 15.6028
193 3G4Q MCH 15.7534
194 2PRG BRL 15.9091
195 2HY0 306 16.25
196 4EHQ GBL 16.8919
197 5XK9 GST 17.5
198 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 17.7215
199 4JLS 3ZE 17.7632
200 2A9G ARG 17.8788
201 2BS3 CIT 18.75
202 1LNX URI 19.7531
203 5E5U MLI 20
204 1G8S MET 20
205 4G6I RS3 20
206 4I67 G G G RPC 20.6897
207 3ITJ CIT 21.25
208 4GV8 DUP 21.3018
209 2GTF P1R 21.6667
210 4YSX MLI 21.8085
211 1PZM 5GP 21.875
212 4C2W ANP 23.0769
213 6H8S FSZ 23.75
214 6F5W KG1 24.375
215 3ACC 5GP 25.4144
216 1IR3 ANP 25.625
217 1B4B ARG 26.7606
218 4OGQ UMQ 27.027
219 1LSH PLD 27.2727
220 2UUU FAD 28.0405
221 2UUU PL3 28.0405
222 1UGW GAL 30
223 1WS4 GYP 30
224 1WS5 MMA 30
225 1HSK FAD 30.7432
226 1KUJ MMA 33.3333
227 1PVC ILE SER GLU VAL 33.8235
228 4YSW NAI 42.7273
229 4YSW FAD 42.7273
230 1FIQ FAD 44.2424
231 3NRZ FAD 44.2424
232 1V97 FAD 44.2424
233 1JOT GAL A2G 45
Pocket No.: 2; Query (leader) PDB : 3HRD; Ligand: NIO; Similar sites found with APoc: 90
This union binding pocket(no: 2) in the query (biounit: 3hrd.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2NXW TPP 4.375
2 1HV9 UD1 4.375
3 2I8T GDD 4.375
4 5IQT 6CU 4.44444
5 5IQT AKG 4.44444
6 4NTM 2K8 4.95868
7 5AHM IMP 5
8 1B7A OPE 5.37634
9 1O5O U5P 5.42986
10 3EYA TDP 5.625
11 2IHU TP9 5.625
12 5ZZO FLC 5.97015
13 4CNE SAH 5.99251
14 1UP7 NAD 6.23501
15 1EP2 ORO 6.25
16 5O4J SAH 6.25
17 2Q8M AMP 6.25
18 2PTR 2SA 6.27706
19 5WKC TP9 6.58824
20 1T9D PYD 6.58824
21 4BQH 9VU 6.66667
22 1GT6 OLA 6.69145
23 1VR0 3SL 6.875
24 5EOB 5QQ 6.89655
25 5FBN 5WF 7.01107
26 4C0R GDS 7.25806
27 4XF6 ADP 7.32601
28 4XF6 INS 7.32601
29 4XF6 LIP 7.32601
30 3RJ5 NAD 7.5
31 6GAS FAD 7.55287
32 3N5O GSH 7.65957
33 4D9C PMP 7.77027
34 1PNO NAP 7.77778
35 5NV8 TRH 7.94872
36 4RSL FAD 8.125
37 3X0V FAD 8.125
38 1KYZ FER 8.125
39 2VK4 TPP 8.18182
40 1QPB TPP 8.18182
41 1QPB PYM 8.18182
42 3BZ3 YAM 8.33333
43 2PD4 NAD 8.36364
44 3CQD ATP 8.41424
45 4CQM NAP 8.75
46 2PID YSA 8.75
47 2YCH ATP 9.375
48 4O33 TZN 9.375
49 4O33 3PG 9.375
50 6CAY ERG 9.46746
51 5DUS APR 10
52 5KY3 GFB 10
53 1R6W 164 10
54 2AEL SAZ 10
55 4AF0 IMP 10
56 3NW7 LGV 10.1351
57 1DJL NAP 10.1449
58 1VLH PNS 10.4046
59 3ZOD FMN 10.625
60 3ZOD HQE 10.625
61 4NTK ZSP 10.7438
62 4RHE FMN 11.0048
63 1UUO BRF 11.2121
64 1D4O NAP 11.413
65 1PVN MZP 11.875
66 5CC2 CKA 11.875
67 1MVN PCO 11.9617
68 4Z0G 5GP 12.5
69 4Z87 5GP 12.5
70 1XCL SAH 12.766
71 1P1C SAH 13.0653
72 1IWE IMP 13.125
73 3ZV6 NAD 13.125
74 5AVF TAU 13.2296
75 4IXH IMP 13.5734
76 1LOR BMP 13.75
77 1X1Z BMP 13.75
78 1Y13 BIO 13.8122
79 3MI2 PFU 14.375
80 4HKP TKW 14.375
81 4D42 NAP 18.75
82 4D42 W0I 18.75
83 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 19.1919
84 4J1Q NDP 30.625
85 1GTE FAD 30.7432
86 4A2A ATP 37.5
87 1FIQ SAL 44.2424
88 1V97 MTE 44.2424
89 3NRZ HPA 44.2424
90 1FIQ MTE 44.2424
Pocket No.: 3; Query (leader) PDB : 3HRD; Ligand: MCN; Similar sites found with APoc: 154
This union binding pocket(no: 3) in the query (biounit: 3hrd.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1TD2 PXL 3.13589
3 2CH5 NAG 3.75
4 1WRA PC 3.8961
5 3VPC ADP 3.90071
6 1YHM AHD 3.93939
7 4FRZ ADP 4.24242
8 3W6X HZP 4.36681
9 4BG4 ARG 4.375
10 3M0J OAF 4.375
11 2DX7 CIT 4.375
12 4CYI ATP 4.375
13 2Q37 3AL 4.41989
14 2EB5 OXL 4.49438
15 1GOJ ADP 4.50704
16 4AG5 ADP 4.54545
17 6FOF LAT 4.59184
18 3TW1 AHN 4.64135
19 2D2F ADP 4.8
20 4WGF HX2 5
21 3R75 BEZ 5
22 2XCU C5P 5
23 1VEM GLC GLC 5.06757
24 2VVT DGL 5.17241
25 3OKP GDD 5.32995
26 1HG4 LPP 5.37634
27 2HZL PYR 5.40541
28 5WP4 PC 5.625
29 2IYL GDP 5.6338
30 1FUR MLT 5.88235
31 4FE2 ADP 5.88235
32 1G3Q ADP 5.90717
33 3LL5 IP8 6.0241
34 1VCO GLN 6.06061
35 4XZ6 TMO 6.08108
36 1F9V ADP 6.08108
37 5JBX MLI 6.13027
38 2ZX2 RAM 6.15385
39 1JLX GAL A2G MBN 6.25
40 3I7S PYR 6.25
41 3A3B RBF 6.31579
42 5NNW GCS 6.39269
43 4TXE 38F 6.46258
44 5ME4 HP4 6.56934
45 4V03 ADP 6.61479
46 5TQZ GLC 6.66667
47 3OTH TYD 6.66667
48 1VHW ADN 6.71937
49 4MXP DB4 6.75676
50 5MW8 ATP 6.75676
51 3FD5 AP2 6.85279
52 5TDF ADE 6.875
53 3EJW PAV 6.875
54 5C9P FUC 6.875
55 4QYS PLR 6.9697
56 3K0T BGC 6.99301
57 2PZ8 APC 7.04225
58 3M89 GSP 7.27273
59 1VAY AZA 7.5
60 6GZD LCI 7.57576
61 3B9Q MLI 7.61589
62 4XTR ADP 7.82609
63 5CKS GAL 8.125
64 2XT3 ADP 8.125
65 2JK0 ASP 8.125
66 4LRJ ANP 8.125
67 2OFW ADX 8.17308
68 4YMU ARG 8.33333
69 2YIP YIO 8.69565
70 1CBK ROI 8.75
71 4AMV F6R 8.75
72 4L77 CNL 8.75
73 1V2G OCA 8.75
74 3E70 GDP 8.75
75 5MZI FYK 8.78378
76 4IDT T28 8.78378
77 4MG9 27K 9.01961
78 1CKN GTP 9.09091
79 5BN3 ADP 9.12162
80 1N07 ADP 9.20245
81 5ZI9 FLC 9.23077
82 2HXW FLC 9.2827
83 4XJ7 ADN 9.3633
84 5HVJ ANP 9.375
85 6GN6 MAL 9.375
86 2W5P CL8 9.39597
87 2QPU QPU 9.45946
88 2O1O RIS 9.51087
89 5OD2 GLC 9.69697
90 5OSW DIU 9.7973
91 3AI3 SOL 9.88593
92 4UHF BUA 10
93 1M0S CIT 10.0457
94 2ED4 NAD 10.0671
95 2YPI PGA 10.1215
96 3AB4 THR 10.1351
97 1LVW TYD 10.1695
98 2VSS V55 10.5072
99 1A8U BEZ 10.625
100 4P86 5GP 10.625
101 3GGF GVD 10.625
102 4CSD MFU 10.6618
103 5GVR LMR 10.6838
104 3MMH SME 10.7784
105 2BMB PMM 11.1486
106 1Y7P RIP 11.6592
107 1LPD ADE 11.811
108 4MUV PCG 11.9718
109 4K47 WMP 11.9792
110 4QAG F95 12.0301
111 3O7J 2AL 12.1693
112 1Q8Y ADP 12.5
113 1OKE BOG 12.5
114 4G2R H1L 12.5
115 1JQY A32 12.6214
116 3B6C SDN 12.8205
117 1P1C SAH 13.0653
118 3VOT ADP 13.1757
119 5D85 P1T 13.1902
120 3N8K D1X 13.3721
121 3W68 4PT 13.75
122 3IO3 ADP 13.75
123 4JGP PYR 14.2857
124 2AKO ADP 14.741
125 2ZL4 ALA ALA ALA ALA 14.7959
126 6AC9 ANP 15
127 6HKE MLT 15.0943
128 4RJD TFP 15.1515
129 1APZ ASP 15.6028
130 5A4W QCT 16.0377
131 5MWE TCE 16.0494
132 1XXR MAN 16.25
133 1NU4 MLA 16.4948
134 6F7X MFU 16.6667
135 1ZHS NAG NAG BMA MAN MAN 16.8142
136 4EHQ GBL 16.8919
137 4JLS 3ZE 17.7632
138 4RHS SIA SIA GAL 18.0328
139 5EQ8 HSO 18.4116
140 4P6G 2FZ 18.5841
141 1JS8 MAN MAN BMA 19.375
142 5E5U MLT 20
143 4PQG NAG 21.25
144 5ZXD ATP 21.25
145 3GUZ PAF 22.1591
146 6F5W KG1 24.375
147 1DCP HBI 25
148 1ZEI CRS 28.3019
149 3FO2 BZH 30.5677
150 3NRZ MTE 44.2424
151 1FIQ MTE 44.2424
152 3NRZ HPA 44.2424
153 1FIQ SAL 44.2424
154 1V97 MTE 44.2424
Pocket No.: 4; Query (leader) PDB : 3HRD; Ligand: NIO; Similar sites found with APoc: 148
This union binding pocket(no: 4) in the query (biounit: 3hrd.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 1RPN NDP 3.0303
2 2AE2 PTO 3.75
3 6GNF ADP 3.75
4 4TMC HBA 4.05405
5 5U61 7WG 4.15225
6 2ZW5 COA 4.375
7 3NRR NAP 4.39189
8 1EWF PC1 4.47059
9 3R6K FUC GAL GLA 4.72973
10 4EDF UPG 4.72973
11 4U7W NDP 4.84848
12 3G6K POP 4.87013
13 3G6K FAD 4.87013
14 5O96 SAM 4.89796
15 2C43 COA 5
16 1XKQ NDP 5
17 4EIL NDP 5
18 2GMH FAD 5
19 4ZRN NAD 5.12821
20 4RF7 ARG 5.45455
21 4PIV NDP 5.45455
22 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 5.625
23 2C78 PUL 5.625
24 2IU8 PLM 5.625
25 4OOE NDP 5.625
26 5AYT L6Y 5.66038
27 2FGE ALA ALA LEU THR ARG ALA 5.74324
28 2WSI FAD 6.08108
29 4C2C ALA ALA ALA 6.08108
30 1K4M NAD 6.10329
31 4KM2 ATR 6.14525
32 4KM2 TOP 6.14525
33 2RFZ CTR 6.25
34 5U3B 7TD 6.25
35 5NWD 9C8 6.28272
36 4OKE AMP 6.54762
37 4XT8 NAP 6.58915
38 3VHE 42Q 6.66667
39 2AQX ATP 6.875
40 3BBD SAH 6.875
41 5FAL SKT 6.875
42 5FAL COA 6.875
43 4Z5W TYS ILE TYS THR GLN 6.875
44 1DL5 SAH 6.94006
45 2EIX FAD 6.99588
46 1ZM1 BGC BGC BGC 7.05394
47 2VPQ ANP 7.5
48 4DFU QUE 7.5
49 1JIL 485 7.5
50 1QF5 RPL 7.5
51 1QF5 GDP 7.5
52 2BII MTV 7.54717
53 3AIA SAM 7.58294
54 4FOU C2E 7.69231
55 6G9I CXX 7.7381
56 2RCU BUJ 7.76471
57 3HAD NAD 7.79221
58 1J0D 5PA 7.87879
59 3U2U UDP 7.98479
60 1CT9 GLN 8.10811
61 3GGO NAI 8.125
62 4AG8 AXI 8.125
63 5LIA 6XN 8.125
64 6F4W FMC 8.15451
65 4OOP DUP 8.43373
66 5A1T OXM 8.44595
67 4H8N NDP 8.70968
68 2IO8 ADP 8.75
69 4RT1 C2E 8.92857
70 1FLM FMN 9.01639
71 4XPL ACO 9.20245
72 1N07 FMN 9.20245
73 1WDK NAD 9.375
74 5OC1 FAD 9.375
75 2VAP GDP 9.39394
76 3A5Z KAA 9.42408
77 2ZD8 MER 9.43396
78 3BIY 01K 9.47368
79 2QTR NXX 9.52381
80 4R57 ACO 9.65909
81 1K97 CIR 9.69697
82 1K97 ASP 9.69697
83 2E56 MYR 9.72222
84 6FIV 3TL 9.73451
85 3NK7 SAM 9.74729
86 1N7G NDP 9.7973
87 1N7G GDR 9.7973
88 3DFR NDP 10
89 1MUU GDX 10
90 4PYW ACE THR THR ALA ILE NH2 10
91 3UEC ALA ARG TPO LYS 10.274
92 4M7V RAR 10.2857
93 2O3Z AI7 10.3321
94 3O61 GDD 10.4712
95 3WR7 COA 10.5882
96 5DYO FLU 10.625
97 2G5C NAD 10.6762
98 5FOM A2H 10.9966
99 3ZJ0 ACO 11.165
100 2XQQ SAC ARG GLY THR GLN THR GLU 11.236
101 3SMA ACO 11.25
102 1BOB ACO 11.25
103 3F8K COA 11.25
104 1BZY IMU 11.5207
105 1MJH ATP 11.7284
106 1N13 AG2 12.3894
107 2QQC AG2 12.5
108 1U7T TDT 12.6437
109 1T36 ORN 13.089
110 1H5Q NAP 13.125
111 4LO6 SIA GAL 13.1579
112 1F7K UMP 13.2353
113 5J75 6GQ 13.2576
114 3AY6 NAI 13.3829
115 5EYK 5U5 13.5593
116 2RKV COA 13.75
117 5ENQ 5QE 14.2012
118 1MV8 GDX 14.375
119 5EHZ 5NZ 14.375
120 3RWO GDP 14.5946
121 2CKM AA7 15
122 6GAQ FMN 15.5844
123 6FW2 MTE 15.625
124 1EC9 XYH 15.625
125 2P4T NAP 16.129
126 2Y0E UGA 16.25
127 2RIF AMP 16.3121
128 5AHW CMP 16.3265
129 1I7M CG 16.4179
130 3R5Z F42 17.2414
131 3EM0 CHD 17.3913
132 4MRT COA 17.7778
133 1QR0 COA 17.9825
134 3VQ2 LP4 LP5 MYR DAO 18.0556
135 4B5P ACO 18.125
136 1GT4 UNA 18.239
137 4AVB ACO 20.625
138 4GV8 DUP 21.3018
139 5TVF CGQ 21.7544
140 5TVA AMP 21.875
141 3D78 NBB 22.6891
142 1DLJ UGA 22.8856
143 2XTS MTE 23.75
144 5V7P SAH 24.375
145 5OM2 DXT 25
146 2TPI ILE VAL 27.5862
147 3NRZ FAD 44.2424
148 1Q2C COA 47.3684
Pocket No.: 5; Query (leader) PDB : 3HRD; Ligand: MCN; Similar sites found with APoc: 67
This union binding pocket(no: 5) in the query (biounit: 3hrd.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4MCC 21X 3.65854
2 1OBD AMP 4.72973
3 1G6O ADP 5
4 3WLV AZA 5.74324
5 1VL1 CIT 6.03448
6 3K8D KDO 6.06061
7 3COB ADP 6.41892
8 1MXG ACR 6.41892
9 2I80 G1L 6.75676
10 1XF1 CIT 6.82353
11 2VVG ADP 6.875
12 1Z6K OAA 6.875
13 1X9I G6Q 6.875
14 3NFD COA 7.18954
15 3MBC NAP 7.27273
16 5DVI BGC 7.43243
17 2UZH CDP 7.5
18 1TMX BEZ 7.5
19 4FBL SPD 7.5
20 4DFU QUE 7.5
21 1YXM ADE 7.59076
22 1C3X 8IG 7.89474
23 2WPB ZZI 8.125
24 1H70 CIR 8.23529
25 4Z7X 3CX 8.75
26 1OYJ GSH 8.75
27 2PZI AXX 8.78788
28 3A4M ADP 8.84615
29 4OUC 5ID 8.96359
30 1RZX ACE VAL LYS GLU SER LEU VAL 9.18367
31 3UCJ AZM 9.2511
32 6G47 SIA 9.375
33 4YDU ADP 10
34 3EHH ADP 10
35 3X01 AMP 10.1351
36 4CVN ADP 10.4712
37 1NW4 IMH 10.625
38 5NC1 NAG 10.9705
39 1LVG ADP 11.1111
40 2VAR KDG 11.25
41 2VAR AMP 11.25
42 1M7G AV2 11.3744
43 4GK9 MAN BMA MAN MAN MAN 11.4695
44 1DQE BOM 11.6788
45 1ZVW PRP 12.5
46 5YB7 ORN 12.5
47 1UPT GTP 12.8655
48 5NLM IOS 13.125
49 3VEH 0GA 13.1757
50 2NU8 COA 13.75
51 5TSH ANP 13.75
52 2VZ6 FEF 14.375
53 4KFU ACP 14.375
54 4L50 D8X 15
55 4MLM TLA 15.3061
56 3G4Q MCH 15.7534
57 3B2Q AES 16.25
58 4KJU 1RH 16.2791
59 2WEL K88 16.6667
60 2DC1 CIT 16.875
61 2W3L DRO 17.3611
62 3ZZQ TRP 18.4615
63 1JGS SAL 20.2899
64 5MT9 SRO 28.5714
65 6CS9 PIO 31.7073
66 1SQ5 ADP 31.875
67 1O9U ADZ 33.3333
Pocket No.: 6; Query (leader) PDB : 3HRD; Ligand: FAD; Similar sites found with APoc: 108
This union binding pocket(no: 6) in the query (biounit: 3hrd.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 2VN9 GVD 3.125
2 3A70 NPO 3.75
3 1LK7 DER 4.36681
4 3W6X HZP 4.36681
5 4BHL ARG 4.375
6 1CZA G6P 4.375
7 4E28 9MZ 4.61538
8 4MRP GSH 4.70588
9 2G50 ALA 4.70588
10 2D2F ADP 4.8
11 2I4O ATP 5.15152
12 5KJW 53C 5.15152
13 2WE0 UMP 5.625
14 1PNF NDG NAG 5.74324
15 5YK1 ANP 6.11765
16 2HIM ASN 6.25
17 1W62 PYC 6.25
18 1KXP ATP 6.25
19 4B1X ATP 6.25
20 3A3B FMN 6.31579
21 1QKQ MAN 6.33803
22 2X5D PLP 6.41892
23 3COB ADP 6.41892
24 5WXU FLC 6.41892
25 1T9D P22 6.58824
26 5TQZ GLC 6.66667
27 2PW0 TRC 6.75676
28 4DC2 ADE 6.875
29 2V7O DRN 6.875
30 4BI7 PGA 6.875
31 1DNP MHF 6.9697
32 4PKI ATP 7.09877
33 2C3H GLC GLC 7.14286
34 4Q3R XA2 7.27273
35 2G2Y MLI 7.46753
36 5B6D C5P 7.69231
37 4TTQ ATP 7.90698
38 6EK3 OUL 8.1448
39 4YMU ATP 8.33333
40 4DDY DN6 8.36502
41 1FNZ A2G 8.43882
42 1U59 STU 8.7108
43 4Z7X 3CX 8.75
44 4PKG ATP 8.75
45 3ZQE DXC 9.12162
46 3SLS ANP 9.12162
47 2FF6 ATP 9.33333
48 2FF3 ATP 9.33333
49 3THR C2F 9.375
50 4B2D FBP 9.375
51 2W5P CL8 9.39597
52 6CGZ HL6 9.57447
53 3UWV 2PG 9.57854
54 1LYX PGA 9.67742
55 4PPF FLC 9.69697
56 4IP7 FBP 9.69697
57 2WHX ADP 9.7973
58 4JN6 OXL 10
59 5UIJ TYD 10
60 3VGL ANP 10
61 4BHN BH9 10.625
62 1YQT ADP 10.625
63 4G05 JZ3 10.625
64 2HYQ MAN MAN 10.6557
65 2GUC MAN 10.6557
66 2X2M X2M 10.828
67 6AYI C3G 11.25
68 3VPD BUA 11.25
69 2V6K TGG 11.6822
70 6FCH PRP 11.7978
71 4FL0 PLP 11.8182
72 2FXV 5GP 11.8557
73 3AQT RCO 12.2449
74 5Y5Q DUT 12.6437
75 1JAC AMG 12.782
76 2PZE ATP 13.1004
77 5M45 AMP 13.125
78 2WGH DTP 13.125
79 5ZZA ATP 13.2231
80 3QDX CBS 13.2867
81 3MN9 ATP 13.6364
82 6B9P D0J 13.75
83 2NU8 COA 13.75
84 1O94 ADP 13.75
85 1RV0 NDG 13.75
86 2VZ6 FEF 14.375
87 5W8X UDP 15
88 2OO0 PLP 15
89 4WZ6 ATP 15.1724
90 2PBD ATP 16.5468
91 4WOE 3S5 16.875
92 3LEK BCW 17.6471
93 5MQW ATP 18.5484
94 5MQW GTP 18.5484
95 4PL8 ATP 19.1781
96 2AWN ADP 19.375
97 1XP8 AGS 21.875
98 1WDI CIT 23.125
99 5XLY C2E 23.3083
100 5N2D 8J8 26.3889
101 5LVP ATP 26.6667
102 1UGY GLA BGC 30
103 1WS4 AMG 30
104 1UGY GLA GLC 30
105 1TOQ AMG 30
106 4B1V ATP 31.25
107 4AKB GAL 38.0952
108 3BU5 ATP 40
APoc FAQ
Feedback