Receptor
PDB id Resolution Class Description Source Keywords
1FDT 2.2 Å EC: 1.1.1.62 HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 COMPLEXED ESTRADIOL AND NADP+ HOMO SAPIENS DEHYDROGENASE 17-BETA-HYDROXYSTEROID
Ref.: THE STRUCTURE OF A COMPLEX OF HUMAN 17BETA-HYDROXYS DEHYDROGENASE WITH ESTRADIOL AND NADP+ IDENTIFIES T PRINCIPAL TARGETS FOR THE DESIGN OF INHIBITORS. STRUCTURE V. 4 905 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EST A:350;
Valid;
none;
submit data
272.382 C18 H24 O2 C[C@]...
NAP A:360;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 A:380;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HB5 2 Å EC: 1.1.1.62 BINARY AND TERNARY CRYSTAL STRUCTURES OF A NOVEL INHIBITOR OF 17 BETA-HSD TYPE 1: A LEAD COMPOUND FOR BREAST CANCER T HERAPY HOMO SAPIENS 17BETA-HSD1 CYTOPLASM LIPID SYNTHESIS NADP OXIDOREDUCTASE POLYMORPHISM STEROID BIOSYNTHESIS
Ref.: BINARY AND TERNARY CRYSTAL STRUCTURE ANALYSES OF A NOVEL INHIBITOR WITH 17BETA-HSD TYPE 1: A LEAD COMPOUND FOR BREAST CANCER THERAPY. BIOCHEM.J. V. 424 357 2009
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1JTV - TES C19 H28 O2 C[C@]12CC[....
2 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1DHT - DHT C19 H30 O2 C[C@]12CCC....
4 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
5 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
6 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
7 1IOL - EST C18 H24 O2 C[C@]12CC[....
8 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 3KLM - DHT C19 H30 O2 C[C@]12CCC....
11 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 1FDS - EST C18 H24 O2 C[C@]12CC[....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1A27 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1JTV - TES C19 H28 O2 C[C@]12CC[....
3 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1DHT - DHT C19 H30 O2 C[C@]12CCC....
5 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
6 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
7 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
8 1IOL - EST C18 H24 O2 C[C@]12CC[....
9 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 3KLM - DHT C19 H30 O2 C[C@]12CCC....
12 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 1FDS - EST C18 H24 O2 C[C@]12CC[....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1A27 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1JTV - TES C19 H28 O2 C[C@]12CC[....
3 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1DHT - DHT C19 H30 O2 C[C@]12CCC....
5 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
6 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
7 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
8 1IOL - EST C18 H24 O2 C[C@]12CC[....
9 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 3KLM - DHT C19 H30 O2 C[C@]12CCC....
12 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 1FDS - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESZ 0.597222 0.837838
5 ESM 0.597222 0.868421
6 6WV 0.582278 0.738095
7 6WW 0.582278 0.608696
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HB5; Ligand: E2B; Similar sites found: 224
This union binding pocket(no: 1) in the query (biounit: 3hb5.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3F3E LEU 0.001022 0.4151 1.52905
2 1V35 NAI 0.0002834 0.43818 1.83486
3 4OYA 1VE 0.008501 0.41904 1.83486
4 4CKU P2F 0.003661 0.40666 1.83486
5 4G87 UD1 0.004482 0.40235 1.83486
6 1R27 MGD 0.002605 0.40063 1.83486
7 1M5B BN1 0.0009336 0.43389 1.90114
8 3IPQ 965 0.00004413 0.4491 2.12014
9 1H82 GZZ 0.0006549 0.44169 2.14067
10 1H82 FAD 0.0005902 0.44087 2.14067
11 2V6O FAD 0.001701 0.4345 2.14067
12 4DEM YS4 0.002598 0.43132 2.14067
13 9LDB NAD 0.0002168 0.42879 2.14067
14 9LDT NAD 0.0002403 0.42737 2.14067
15 1RKD RIB 0.001767 0.40116 2.14067
16 1RKD ADP 0.001767 0.40116 2.14067
17 2ALG HP6 0.0002112 0.40647 2.17391
18 2ALG DAO 0.0002112 0.40647 2.17391
19 4CS4 AXZ 0.003546 0.4035 2.18978
20 3I28 34N 0.001006 0.42488 2.34234
21 3V91 UPG 0.0006943 0.43133 2.4055
22 2GSD NAD 0.0003575 0.42749 2.44648
23 3Q9T FAY 0.0007654 0.4204 2.44648
24 2RGH FAD 0.001113 0.41728 2.44648
25 2PP3 LGT 0.006954 0.41339 2.44648
26 1KEW NAD 0.01416 0.40714 2.44648
27 1KEW TYD 0.01406 0.40652 2.44648
28 2IMP NAI 0.01357 0.40381 2.44648
29 2E2R 2OH 0.0004237 0.42376 2.45902
30 1GSA ADP 0.0006091 0.43326 2.53165
31 1NNU TCT 0.002523 0.43179 2.62009
32 1NNU NAD 0.003797 0.42525 2.62009
33 1EP2 FMN 0.0009774 0.40357 2.68199
34 2PWY SAH 0.0001307 0.42148 2.71318
35 1TIW FAD 0.0001917 0.44021 2.75229
36 1TIW TFB 0.0001917 0.44021 2.75229
37 2Q1W NAD 0.0002252 0.42977 2.75229
38 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.0006521 0.425 2.75229
39 3FC4 EDO 0.001479 0.42447 2.75229
40 2NLI FMN 0.002125 0.42138 2.75229
41 1PEA ACM 0.01772 0.42004 2.75229
42 3MPI GRA 0.002821 0.41473 2.75229
43 3WE0 FAD 0.003417 0.40404 2.75229
44 4GYW UDP 0.001933 0.4012 2.75229
45 2XK9 XK9 0.0006301 0.4182 2.79503
46 1QY1 PRZ 0.00006127 0.42637 2.87356
47 1GR0 NAD 0.006104 0.41432 2.99728
48 1B8U OAA 0.001748 0.40131 3.03951
49 2AMV BIN 0.001683 0.41998 3.0581
50 3WD1 ST7 0.002111 0.41108 3.0581
51 4USQ FAD 0.001149 0.40976 3.0581
52 1T26 GBD 0.005621 0.424 3.10559
53 1T26 NAI 0.005621 0.424 3.10559
54 2R42 FPS 0.0001026 0.41235 3.29114
55 2R40 EPH 0.00005609 0.44664 3.36391
56 1RM0 D6P 0.000582 0.43489 3.36391
57 1SAY PYR 0.01097 0.42085 3.36391
58 1RM0 NAI 0.00127 0.42049 3.36391
59 1R6D DAU 0.01116 0.41246 3.36391
60 4B63 ORN 0.02326 0.41182 3.36391
61 4B63 NAP 0.02413 0.41182 3.36391
62 4B63 FAD 0.02326 0.41182 3.36391
63 2R40 20E 0.0003906 0.41084 3.36391
64 4HA6 FAD 0.003372 0.40424 3.36391
65 2AQJ TRP 0.007202 0.40349 3.36391
66 1YAG ATP 0.0005892 0.40272 3.36391
67 2YPO PHE 0.00149 0.40078 3.36391
68 4DQ2 BTX 0.001377 0.40041 3.36391
69 3FPZ AHZ 0.01658 0.4006 3.37423
70 2PT9 2MH 0.001102 0.41035 3.42679
71 1TDF NAP 0.01018 0.4051 3.48101
72 1TDF FAD 0.005247 0.40046 3.48101
73 1UNB AKG 0.004345 0.40006 3.53698
74 1UNB PN1 0.005235 0.40006 3.53698
75 2P8B NSK 0.005196 0.42977 3.66972
76 2BII MTV 0.0002686 0.41246 3.66972
77 3OND ADN 0.000431 0.43839 3.68852
78 3OND NAD 0.000431 0.43839 3.68852
79 1LTH NAD 0.001534 0.42309 3.76176
80 1NUS APC 0.0008417 0.42131 3.96825
81 4R33 TRP 0.0006306 0.41685 3.97554
82 4R33 SAH 0.0006306 0.41685 3.97554
83 1H6C SIN 0.001147 0.41574 3.97554
84 1RYD NDP 0.001122 0.41377 3.97554
85 1H6C NDP 0.001278 0.41192 3.97554
86 4W6Z 8ID 0.001735 0.4064 3.97554
87 3UXL CFI 0.002864 0.40466 3.97554
88 2D37 NAD 0.0006051 0.41007 3.97727
89 2D37 FMN 0.0005858 0.40888 3.97727
90 1BGQ RDC 0.0001705 0.42552 4
91 4PVV HO4 0.001501 0.41077 4.01235
92 2V7T SAH 0.01807 0.40309 4.01338
93 1CX9 NHP 0.007992 0.41227 4.10448
94 3E8N ATP 0.00008134 0.45747 4.10557
95 3E8N VRA 0.00008134 0.45747 4.10557
96 3PFG TLO 0.002487 0.40567 4.18251
97 3PFG SAM 0.002487 0.40567 4.18251
98 2AHR NAP 0.0003958 0.42048 4.2471
99 1KY8 NAP 0.00974 0.41409 4.28135
100 1DXY NAD 0.0131 0.40925 4.28135
101 1OC2 NAD 0.01637 0.40723 4.28135
102 4AF0 IMP 0.005424 0.40082 4.28135
103 2OD9 A1R NCA 0.001288 0.40278 4.54545
104 4NE2 SH2 0.0004087 0.4256 4.58716
105 1D6H COA 0.006699 0.41555 4.58716
106 1VDC FAD 0.00386 0.40588 4.58716
107 3FXU TSU 0.0002858 0.41499 4.59016
108 2I3G NAP 0.001521 0.40324 4.82955
109 2P2V CSF 0.0007663 0.43172 4.86111
110 1SJW NGV 0.0001304 0.40127 4.86111
111 2QQ0 ADP 0.001249 0.40461 4.8913
112 2QQ0 TMP 0.001249 0.40461 4.8913
113 4AT0 FAD 0.001565 0.41927 4.89297
114 3T1A 5MA 0.0001227 0.40894 4.89297
115 2XVF FAD 0.002073 0.40502 4.89297
116 3OYZ ACO 0.002046 0.40464 4.89297
117 1OAA OAA 0.00685 0.41513 5.01931
118 3SFI 3SF 0.0007603 0.42278 5.08475
119 2C29 DQH 0.00174 0.44079 5.19878
120 2C29 NAP 0.002496 0.43404 5.19878
121 4PLG OXM 0.001148 0.41345 5.19878
122 4PLG NAI 0.001148 0.41345 5.19878
123 1P4C FMN 0.006143 0.4106 5.19878
124 3S7O LBV 0.0014 0.40303 5.19878
125 4IAE 1DX 0.001955 0.41985 5.29101
126 2VBQ BSJ 0.001316 0.40785 5.45455
127 1IIM TTP 0.0008761 0.41729 5.47945
128 2XVE FAD 0.002783 0.42019 5.50459
129 1RM4 NDP 0.006713 0.40526 5.50459
130 1BUC CAA 0.0008046 0.40124 5.50459
131 3L0E G58 0.00007938 0.43582 5.5336
132 1HFS L04 0.001192 0.40662 5.625
133 1SB8 NAD 0.004907 0.40231 5.68182
134 1I2B USQ 0.0003308 0.44794 5.8104
135 1I2B UPG 0.0003308 0.44794 5.8104
136 1Q0H NDP 0.001539 0.41952 5.8104
137 1Q0H FOM 0.001374 0.41932 5.8104
138 2J07 HDF 0.001725 0.41873 5.8104
139 2J07 FAD 0.001725 0.41873 5.8104
140 1SOW NAD 0.0007305 0.41343 5.8104
141 1E8G FCR 0.01931 0.40291 5.8104
142 1E8G FAD 0.02281 0.40106 5.8104
143 3IU9 T07 0.006781 0.40441 5.90278
144 1E7S NAP 0.0006012 0.41613 5.919
145 1IG3 VIB 0.0008917 0.40783 6.08365
146 2ZB3 NDP 0.001387 0.40031 6.42202
147 3IOI 1GW 0.00007438 0.44515 6.72783
148 2RHQ GAX 0.0003691 0.40577 6.72783
149 1NVU GTP 0.007703 0.4003 7.03364
150 3ZOD FMN 0.0003321 0.41653 7.32984
151 3ZOD HQE 0.0003321 0.41653 7.32984
152 3T31 FAD 0.0007778 0.43501 7.33945
153 3T31 DCQ 0.00087 0.43497 7.33945
154 1LC8 33P 0.0005792 0.40904 7.33945
155 1V7R CIT 0.009026 0.4498 7.52688
156 2FR6 URI 0.0002084 0.40252 7.53425
157 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.001722 0.4192 7.64526
158 2RHW C0E 0.005851 0.40874 7.77385
159 1A5Z NAD 0.003689 0.40655 7.83699
160 1KBJ FMN 0.0008679 0.40194 7.95107
161 4IMG NGF 0.0001706 0.40771 8.19113
162 1WVG APR 0.0004996 0.40933 8.25688
163 1WVG CXY 0.0003987 0.4036 8.25688
164 2YVF FAD 0.00179 0.42626 8.56269
165 1RYI GOA 0.0009132 0.42333 8.56269
166 1RYI FAD 0.003524 0.40165 8.56269
167 2YVF NAD 0.009385 0.40145 8.56269
168 1RP0 AHZ 0.002542 0.42566 8.80282
169 1F8F NAD 0.005707 0.40485 8.8685
170 4TMK T5A 0.00177 0.40113 8.92019
171 3HAZ NAD 0.0005938 0.41341 9.48012
172 1GV0 NAD 0.0002976 0.4229 9.67742
173 1UXG FUM 0.002809 0.40179 10.356
174 1UXG NAD 0.002809 0.40179 10.356
175 4KQL 1SG 0.008538 0.40291 10.3976
176 1FIQ FAD 0.001355 0.40745 10.7034
177 1FIQ SAL 0.001544 0.40303 10.7034
178 1FIQ MTE 0.001499 0.40069 10.7034
179 1YB5 NAP 0.001786 0.40357 11.1111
180 3NYQ AMP 0.0004908 0.42035 12.2324
181 1IYE PGU 0.0006028 0.41467 12.2324
182 2GJ3 FAD 0.0001036 0.41429 12.5
183 3UC5 ATP 0.008025 0.40183 12.7389
184 3WSJ MK1 0.003592 0.40695 12.931
185 3KO8 NAD 0.0006552 0.41494 13.4615
186 2GN4 UD1 0.02135 0.42097 14.3731
187 2GN4 NDP 0.01995 0.42097 14.3731
188 2RDT 2RD 0.008747 0.40509 15.9021
189 1HDR NAD 0.00131 0.42282 15.9836
190 1UDB UFG 0.0006839 0.43433 16.208
191 1QJC PNS 0.001686 0.42208 17.7215
192 1HDC CBO 0.0001638 0.43955 23.2283
193 4JTA NAP 0.005108 0.41596 24.3243
194 3RJ5 NAD 0.00141 0.43941 25.5906
195 4KWI 1TJ 0.0006711 0.45647 25.8555
196 4KWI NAP 0.0006953 0.45471 25.8555
197 3CH6 311 0.00007713 0.51499 27.2727
198 1XSE NDP 0.0000784 0.49512 27.7966
199 3ZV6 4HB 0.002008 0.43711 28.8256
200 3ZV6 NAD 0.001976 0.43639 28.8256
201 1G0N PHH 0.00538 0.41776 29.3286
202 1G0N NDP 0.004799 0.41685 29.3286
203 4K26 SFF 0.000301 0.46903 30.0725
204 1EDO NAP 0.002425 0.42639 30.7377
205 2DTX BMA 0.01073 0.40297 31.0606
206 3U4C NDP 0.000288 0.42177 31.3167
207 2AE2 NAP 0.001092 0.44634 33.0769
208 2AE2 PTO 0.000298 0.4363 33.0769
209 1BDB NAD 0.006476 0.41222 33.574
210 3VZS NAP 0.001414 0.44566 34.6304
211 2WSB NAD 0.000474 0.4618 35.0394
212 2EWM NAD 0.0006235 0.41421 35.3414
213 1U7T TDT 0.0009189 0.45063 35.6322
214 2Q2V NAD 0.0005875 0.41783 35.6863
215 3ICC NAP 0.001821 0.40074 35.6863
216 3AY6 NAI 0.001631 0.43559 36.4312
217 1ZK4 NAP 0.0007902 0.44766 36.6534
218 1ZK4 AC0 0.01231 0.40537 36.6534
219 2JAP J01 0.0001438 0.40046 37.6518
220 2RH4 EMO 0.0001665 0.48687 38.2671
221 4JP3 CIT 0.00008465 0.42616 39.3305
222 3D3W NAP 0.0009946 0.40776 39.3443
223 4ITU 1HS 0.0003439 0.47001 42.7509
224 3AI3 SOL 0.00008644 0.40177 43.7262
Pocket No.: 2; Query (leader) PDB : 3HB5; Ligand: NAP; Similar sites found: 196
This union binding pocket(no: 2) in the query (biounit: 3hb5.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N7G GDR 0.0000002514 0.52148 1.52905
2 1N7G NDP 0.000004715 0.49217 1.52905
3 1V35 NAI 0.0000002531 0.49652 1.83486
4 3WMX NAD 0.0000002104 0.4505 1.83486
5 1C0I BE2 0.0000008153 0.43636 1.83486
6 1C0I FAD 0.0000008153 0.43636 1.83486
7 1D7O TCL 0.0000000352 0.50061 2.0202
8 1D7O NAD 0.0000005777 0.47234 2.0202
9 1H82 GZZ 0.000001754 0.44359 2.14067
10 4DEM YS4 0.000008971 0.44162 2.14067
11 3BAZ NAP 0.002037 0.43943 2.14067
12 1H82 FAD 0.000001998 0.43913 2.14067
13 1KEW TYD 0.000000652 0.50217 2.44648
14 1KEW NAD 0.000001101 0.49622 2.44648
15 2Q1S NAI 0.00002731 0.43948 2.44648
16 1NNU NAD 0.00000000118 0.53676 2.62009
17 1NNU TCT 0.00000000177 0.53244 2.62009
18 2Q1W NAD 0.000001309 0.44736 2.75229
19 1PEA ACM 0.03735 0.42667 2.75229
20 3MJE NDP 0.00000004254 0.47949 2.82258
21 2VDV SAM 0.006243 0.44755 2.84553
22 1G8S MET 0.03216 0.41963 3.0581
23 1T26 GBD 0.0004836 0.40495 3.10559
24 1R6D NAD 0.000001388 0.4954 3.36391
25 1R6D DAU 0.000001296 0.49519 3.36391
26 2PZM NAD 0.00001514 0.44799 3.36391
27 1QG6 NAD 0.0000001059 0.51326 3.44828
28 1GY8 NAD 0.0000005632 0.45292 3.66972
29 4EUE NAI 0.000005939 0.43087 3.66972
30 4PNI KQQ 0.004767 0.40359 3.66972
31 1VL0 NAI 0.00000001012 0.47327 3.76712
32 3A4V NAD 0.00000001261 0.51606 4.10095
33 2BKA NDP 0.000005109 0.41957 4.13223
34 1OC2 NAD 0.000001108 0.50082 4.28135
35 4GLL NAD 0.0000009829 0.44948 4.28135
36 4PIV NDP 0.00000126 0.44562 4.28135
37 1HDO NAP 0.0000009782 0.45985 4.36893
38 5A2J ALA PRO ASP THR ARG PRO 0.04789 0.42364 4.5082
39 1ORR NAD 0.0000001524 0.47816 4.58716
40 2V6G NAP 0.000001415 0.44212 4.58716
41 1VDC FAD 0.00003413 0.40294 4.58716
42 2X6T NAP 0.0000034 0.42711 4.89297
43 1Z6Z NAP 0.00000008177 0.47405 4.96454
44 1OAA OAA 0.000000002159 0.56432 5.01931
45 1EQ2 NAP 0.000008617 0.41723 5.16129
46 2C29 NAP 0.00000007378 0.5172 5.19878
47 2C29 DQH 0.0000001723 0.50611 5.19878
48 1CER NAD 0.0002061 0.47851 5.19878
49 1EJ4 M7G 0.02249 0.44609 5.26316
50 4PVD NDP 0.000000435 0.43958 5.50459
51 2FR1 NDP 0.00000000589 0.51189 5.55556
52 1SB8 UD2 0.0000001108 0.52909 5.68182
53 1SB8 NAD 0.000000228 0.51268 5.68182
54 1I2B USQ 0.000000000008927 0.55755 5.8104
55 1I2B UPG 0.000000000008927 0.55755 5.8104
56 1I2B NAD 0.000001026 0.50075 5.8104
57 1E7S NAP 0.0000002287 0.46808 5.919
58 3LU1 NAD 0.00000001409 0.4881 6.11621
59 1E3I CXF 0.003857 0.40367 6.11621
60 2C31 ADP 0.00003418 0.42144 6.42202
61 2Q46 NAP 0.00000004778 0.47079 6.71937
62 1HKU NAD 0.004934 0.41041 6.72783
63 2YY7 NAD 0.0000000975 0.47232 6.73077
64 3OJF IMJ 0.00000003462 0.52148 7.00389
65 3OJF NDP 0.00000003935 0.50056 7.00389
66 1HDG NAD 0.000722 0.45878 7.03364
67 3OIG NAD 0.00000004923 0.47219 7.5188
68 1V7R CIT 0.02001 0.45495 7.52688
69 3ORF NAD 0.0000071 0.42057 7.56972
70 1BXK NAD 0.0000001214 0.46346 7.64526
71 1RKX NAD 0.00000007112 0.48023 7.95107
72 1RPN NDP 0.0000001674 0.48502 8.25688
73 1WVG APR 0.00000168 0.42106 8.25688
74 2PK3 A2R 0.0000001659 0.4161 10.2804
75 1UXG NAD 0.0002101 0.40036 10.356
76 4TQG NDP 0.00000005748 0.47507 10.8359
77 2EXX NAP 0.00007345 0.40645 11.7647
78 4R1S NAP 0.00000002942 0.46761 11.9266
79 4J1Q NDP 0.0000004405 0.44657 12.844
80 3FZG SAM 0.02982 0.40965 13.4557
81 3KO8 NAD 0.00000009898 0.47621 13.4615
82 2GN4 UD1 0.0000006699 0.54239 14.3731
83 2GN4 NDP 0.000001257 0.53078 14.3731
84 2WYV NAD 0.000000907 0.45084 14.5594
85 2C5A NAD 0.000001859 0.49137 14.6789
86 1UDB UFG 0.000000000001952 0.567 16.208
87 1UDB NAD 0.0000003429 0.51225 16.208
88 1ZBQ NAD 0.00000002628 0.49116 16.208
89 1Z45 NAD 0.0000001301 0.46494 16.208
90 4HXY NDP 0.000000009581 0.50233 16.6667
91 4O1M NAD 0.00000003777 0.48007 18.7302
92 3GEG NAD 0.000000006705 0.48647 19.0283
93 3RFV NAI 0.0000003892 0.4512 19.8502
94 3RFV 15L 0.000002795 0.42441 19.8502
95 4Q9N NAI 0.0000001031 0.47502 20.1835
96 2BGM NAJ 0.0000000002862 0.51512 22.3022
97 2PD4 DCN 0.0000001871 0.48283 23.2727
98 2PD4 NAD 0.0000002029 0.48199 23.2727
99 1FK8 NAD 0.000000006711 0.47988 24.5136
100 1N5D NDP 0.000000000647 0.52851 25
101 3O26 NDP 0.0000000001336 0.54186 25.0765
102 3RJ5 NAD 0.0000000001541 0.57714 25.5906
103 1EK6 UPG 0.0000008363 0.50474 25.6881
104 3O03 NAP 0.000000001373 0.50421 25.7732
105 4KWI 1TJ 0.0000000000986 0.59512 25.8555
106 4KWI NAP 0.00000000007832 0.59382 25.8555
107 1W73 NAP 0.0000000003261 0.50233 26.4901
108 1W8D NAP 0.0000000003457 0.50224 26.4901
109 3BMQ NAP 0.00000001988 0.48654 26.7361
110 3JQF NAP 0.00000002371 0.48432 26.7361
111 3JQ8 NAP 0.00000002796 0.48235 26.7361
112 3BMO NAP 0.0000000228 0.48034 26.7361
113 3JQ9 NAP 0.00000004475 0.47826 26.7361
114 3BMN NAP 0.00000004962 0.47649 26.7361
115 3JQA NAP 0.00000002271 0.47493 26.7361
116 5JCJ NAP 0.001004 0.47462 26.7361
117 3JQB NAP 0.00000002894 0.47276 26.7361
118 3JQG NAP 0.00000003543 0.46991 26.7361
119 3CH6 311 0.000000001102 0.604 27.2727
120 1O5I NAD 0.0000002368 0.42044 27.3092
121 1WMA AB3 0.000000001385 0.56868 27.5362
122 1XSE NDP 0.00000000005286 0.59977 27.7966
123 1W6U NAP 0.0000000003892 0.49847 27.8146
124 3V1U NAD 0.0000000007109 0.49929 28.1346
125 2WD7 NAP 0.00000002985 0.47719 28.3582
126 1NFQ NAI 0.00000000004068 0.56121 28.4615
127 3ZV6 4HB 0.0000000004189 0.58142 28.8256
128 3ZV6 NAD 0.0000000004473 0.57695 28.8256
129 1G0N NDP 0.000000000003198 0.62348 29.3286
130 1G0N PHH 0.00000000001193 0.6212 29.3286
131 1AE1 NAP 0.000000000686 0.54207 30.0366
132 4K26 SFF 0.000000001475 0.55403 30.0725
133 2B4Q NAP 0.000000001028 0.52133 30.0725
134 4K26 NDP 0.000000006747 0.50295 30.0725
135 2DKN NAI 0.0000000003667 0.52559 30.5882
136 1EDO NAP 0.00000000002181 0.57063 30.7377
137 4FC7 NAP 0.000000004648 0.54848 31.0469
138 2DTX BMA 0.00000000002575 0.60372 31.0606
139 3U4C NDP 0.00000003246 0.47485 31.3167
140 1MXH NAP 0.00000007316 0.50153 31.5217
141 1MXH DHF 0.0000000793 0.50051 31.5217
142 3OID NDP 0.000000000504 0.543 32.1705
143 2AE2 NAP 0.00000000006316 0.5987 33.0769
144 2AE2 PTO 0.00000000000002565 0.58672 33.0769
145 4OSP NAP 0.0000000001588 0.53285 33.0798
146 1H5Q NAP 0.000000000005515 0.57854 33.2075
147 1X1T NAD 0.0000000001288 0.55885 33.4615
148 4FN4 NAD 0.0000000001262 0.54089 33.4646
149 1BDB NAD 0.000000002905 0.52225 33.574
150 3TN7 NJP 0.0000000001026 0.55185 33.8521
151 1ZEM NAD 0.000000001045 0.50294 33.9695
152 3VZS NAP 0.00000000143 0.57187 34.6304
153 1JA9 NDP 0.0000000002332 0.54437 34.6715
154 1XHL NDP 0.000000002227 0.52032 34.6801
155 1E3W NAD 0.00000000008103 0.54735 34.8659
156 1E6W NAD 0.0000000001235 0.71882 35
157 2WSB NAD 0.00000000002119 0.60989 35.0394
158 1VL8 NAP 0.0000000004647 0.54585 35.206
159 3SJ7 NDP 0.00000000003922 0.54819 35.3175
160 2EWM NAD 0.0000000005314 0.53185 35.3414
161 3SJU NDP 0.00000000006233 0.55381 35.4839
162 1SNY NAP 0.000000004891 0.48752 35.5805
163 1U7T TDT 0.00000000005853 0.60293 35.6322
164 1U7T NAD 0.0000000001694 0.52707 35.6322
165 3A28 NAD 0.00000000003186 0.55445 35.6589
166 3ICC NAP 0.00000000008073 0.55647 35.6863
167 2Q2V NAD 0.0000000007307 0.53815 35.6863
168 1XG5 NAP 0.0000000007847 0.52658 35.8423
169 2BD0 NAP 0.00000000004457 0.56155 36.0656
170 2GDZ NAD 0.0000000000932 0.54404 36.3296
171 3AY6 NAI 0.00000000009896 0.57695 36.4312
172 3AY6 BGC 0.000000002943 0.5761 36.4312
173 2JAH NDP 0.0000000001532 0.54426 36.4372
174 2ZAT NAP 0.0000000007047 0.52521 36.5385
175 1ZK4 AC0 0.00000000002299 0.57631 36.6534
176 1ZK4 NAP 0.0000000002125 0.56732 36.6534
177 1XKQ NDP 0.000000002918 0.51963 36.7857
178 3AFN NAP 0.0000000006151 0.54129 36.8217
179 2CFC NAD 0.00000000008069 0.54011 37.2
180 1IY8 NAD 0.0000000000884 0.55176 37.4532
181 4O0L NDP 0.0000000005758 0.53024 37.4545
182 2JAP NDP 0.00000000008255 0.55037 37.6518
183 2RH4 EMO 0.00000000000442 0.65213 38.2671
184 3NUG NAD 0.00000000006342 0.55212 38.4615
185 1Q7B NAP 0.00000000002501 0.55867 38.5246
186 1GEG NAD 0.00000000005348 0.54899 38.6719
187 1GEE NAD 0.00000000002435 0.55633 39.0805
188 1PR9 NAP 0.0000000004551 0.53978 39.3443
189 3D3W NAP 0.000000002631 0.51061 39.3443
190 4QED NAP 0.0000000001524 0.53782 39.5161
191 2AG5 NAD 0.0000000007857 0.52097 39.8374
192 4NBW NAD 0.0000000001639 0.52639 40.4669
193 4NBU NAI 0.00000000008169 0.55225 41.6
194 4ITU 1HS 0.00000000004621 0.60885 42.7509
195 4ITU NAI 0.000000000294 0.54512 42.7509
196 4NBT NAD 0.00000000001519 0.55459 45
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