Receptor
PDB id Resolution Class Description Source Keywords
2QDT 2 Å EC: 3.5.2.6 STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION OF METALL LACTAMASES: L1- IS38 COMPLEX STENOTROPHOMONAS MALTOPHILIA HYDROLASE ZN METALLO LACTAMASE INHIBITOR L1
Ref.: STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION METALLO-BETA-LACTAMASES BY THIOLS. ORG.BIOMOL.CHEM. V. 6 2282 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I38 A:501;
Valid;
none;
Ki = 6.5 uM
177.221 C6 H11 N O3 S C[C@H...
SO4 A:602;
A:603;
A:604;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:401;
A:402;
A:403;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QDT 2 Å EC: 3.5.2.6 STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION OF METALL LACTAMASES: L1- IS38 COMPLEX STENOTROPHOMONAS MALTOPHILIA HYDROLASE ZN METALLO LACTAMASE INHIBITOR L1
Ref.: STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION METALLO-BETA-LACTAMASES BY THIOLS. ORG.BIOMOL.CHEM. V. 6 2282 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I38; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 I38 1 1
2 REZ 0.477273 0.702703
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QDT; Ligand: I38; Similar sites found: 321
This union binding pocket(no: 1) in the query (biounit: 2qdt.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.007878 0.40151 None
2 3E6J DR2 0.02123 0.41441 0.873362
3 1XHL NDP 0.0006045 0.44468 1.11524
4 4C0C WVH 0.01355 0.40512 1.11524
5 1G8S MET 0.00367 0.4268 1.30435
6 3BL6 FMC 0.0006903 0.42174 1.30435
7 1YHM AHD 0.006537 0.4101 1.48699
8 2V5E SCR 0.005866 0.44712 1.5
9 3F81 STT 0.007722 0.42536 1.63934
10 2D37 FMN 0.0005931 0.43739 1.70455
11 2D37 NAD 0.0006557 0.43739 1.70455
12 1TU3 GNP 0.001474 0.42112 1.75439
13 1GJW GLC 0.00152 0.45083 1.85874
14 3IOI 1GW 0.002496 0.42124 1.85874
15 2W8Q SIN 0.007335 0.41972 1.85874
16 1YOE RIB 0.002207 0.41854 1.85874
17 1E7S NAP 0.004804 0.41041 1.85874
18 4O1M NAD 0.005335 0.40612 1.85874
19 1E4E PHY 0.001574 0.40466 1.85874
20 3BRE C2E 0.01302 0.40266 1.85874
21 1SSQ CYS 0.006695 0.4187 1.87266
22 2V7T SAH 0.005409 0.44553 2.00669
23 1C3V PDC 0.001833 0.43345 2.04082
24 3N5O GSH 0.001861 0.40647 2.12766
25 1XIU REA 0.00013 0.43464 2.17391
26 1WTC ACP 0.00164 0.44933 2.23048
27 4O8A 2OP 0.003883 0.44748 2.23048
28 2Q1A 2KT 0.003773 0.42627 2.23048
29 1NZY BCA 0.001826 0.42079 2.23048
30 4LO6 SIA GAL 0.008233 0.42065 2.23048
31 4BG1 IVL 0.0001347 0.41378 2.23048
32 4BG1 OGA 0.0001347 0.41378 2.23048
33 3DG6 MUC 0.001373 0.41129 2.23048
34 2J7T 274 0.003958 0.40965 2.23048
35 3ZGE ASP 0.01654 0.40963 2.23048
36 1SQ5 PAU 0.005141 0.40909 2.23048
37 3U4C NDP 0.004372 0.40803 2.23048
38 2CSN CKI 0.003779 0.40602 2.23048
39 1C7S CBS 0.003317 0.40192 2.23048
40 2X61 CH 0.007826 0.40351 2.32558
41 2X61 NGA GAL SIA 0.02364 0.40351 2.32558
42 1LYX PGA 0.001856 0.40659 2.41935
43 2IYG FMN 0.002909 0.40403 2.41935
44 4M5P MLA 0.0005674 0.49951 2.60223
45 4OYA 1VE 0.002728 0.46237 2.60223
46 1H16 PYR 0.001611 0.45759 2.60223
47 4M5P 23W 0.003354 0.44252 2.60223
48 1H8P PC 0.004906 0.44246 2.60223
49 1OIK AKG 0.002462 0.4344 2.60223
50 3P7I P7I 0.001702 0.42869 2.60223
51 1FP2 HMO 0.0005006 0.42201 2.60223
52 4ME6 ADP 0.00356 0.42126 2.60223
53 1KBJ FMN 0.001851 0.41746 2.60223
54 3VPD ANP 0.001343 0.41552 2.60223
55 3NNF AKG 0.006916 0.41473 2.60223
56 2QJN KDG 0.002052 0.40502 2.60223
57 2Z9V PXM 0.007357 0.40272 2.60223
58 1ZFJ IMP 0.01693 0.40039 2.60223
59 1SS4 GSH 0.0008349 0.51476 2.61438
60 1SS4 CIT 0.003052 0.50105 2.61438
61 1T0I FMN 0.0008689 0.40164 2.6178
62 3I6B KDO 0.002762 0.42011 2.77778
63 4COQ SAN 0.006661 0.41544 2.83401
64 1H9G COA MYR 0.00383 0.40732 2.88066
65 3BHO B4P 0.003836 0.45666 2.88462
66 1DXY COI 0.002887 0.45383 2.97398
67 1Z45 GAL 0.001183 0.43513 2.97398
68 1TDF FAD 0.003279 0.43158 2.97398
69 4CIB 7UZ 0.004985 0.41508 2.97398
70 1T8U A3P 0.001609 0.41075 2.97398
71 1EYE PMM 0.002009 0.40999 2.97398
72 4HA6 PXM 0.006813 0.40934 2.97398
73 3H22 B53 0.0009852 0.4071 2.97398
74 3BK2 U5P 0.002463 0.40671 2.97398
75 2B7N NTM 0.007978 0.40644 2.97398
76 3O2K QRP 0.003548 0.40547 2.97398
77 1FBL HTA 0.003767 0.40447 2.97398
78 3U1T MLI 0.0168 0.40328 2.97398
79 3ZRR PXG 0.0005333 0.40253 2.97398
80 1TDF NAP 0.04172 0.40012 2.97398
81 2BH9 NAP 0.002129 0.40009 2.97398
82 3CBG FER 0.003317 0.45086 3.01724
83 3CBG 4FE 0.01173 0.43152 3.01724
84 4WX0 HXD 0.001176 0.40909 3.04183
85 4C1K PEP 0.0001692 0.40562 3.05344
86 2BZ1 TAU 0.04904 0.40627 3.06122
87 2JBH 5GP 0.005523 0.4028 3.11111
88 3WCS MAN NAG GAL 0.001491 0.41986 3.14961
89 3WCS MAN NAG 0.004688 0.41072 3.14961
90 2F01 BTN 0.03207 0.40226 3.14961
91 1Z42 HBA 0.0004538 0.51786 3.34572
92 1Z44 NPO 0.001672 0.48633 3.34572
93 2ZE3 AKG 0.0007119 0.45079 3.34572
94 1Q11 TYE 0.0005783 0.44781 3.34572
95 1AUA BOG 0.00058 0.44776 3.34572
96 4R33 SAH 0.001294 0.43342 3.34572
97 4R33 TRP 0.001294 0.43342 3.34572
98 1Z41 FMN 0.0004991 0.42206 3.34572
99 4E28 9MZ 0.005302 0.41979 3.34572
100 2JC9 ADN 0.002814 0.41978 3.34572
101 2C5S AMP 0.002063 0.41969 3.34572
102 1Z42 FMN 0.001102 0.41965 3.34572
103 1F1V DHY 0.002664 0.41531 3.34572
104 1Z44 FMN 0.00108 0.41504 3.34572
105 1Z48 FMN 0.0008274 0.4144 3.34572
106 4WBD ADP 0.01193 0.41008 3.34572
107 3LTW HLZ 0.009544 0.40858 3.34572
108 4E28 0MZ 0.009934 0.4024 3.34572
109 3W8S GSH 0.007466 0.40766 3.39806
110 1F5F DHT 0.0006384 0.4118 3.41463
111 2QCX PF1 0.001077 0.44319 3.42205
112 2HMT NAI 0.01902 0.40164 3.47222
113 3BY8 MLT 0.006908 0.42091 3.52113
114 3GEG NAD 0.002563 0.41529 3.64372
115 2QLX RM4 0.0003634 0.47907 3.7037
116 1KC7 PPR 0.0005277 0.47171 3.71747
117 4RJK PYR 0.009188 0.42177 3.71747
118 2YIV NBN 0.0087 0.41634 3.71747
119 1FIQ FAD 0.004876 0.41257 3.71747
120 1FIQ MTE 0.003618 0.41249 3.71747
121 1FIQ SAL 0.004236 0.41249 3.71747
122 5EQU AKG 0.01639 0.40981 3.71747
123 4IHQ ADP 0.003908 0.40874 3.71747
124 1DSS NAD 0.003698 0.40637 3.71747
125 4C6F DOR 0.003533 0.40554 3.71747
126 4C6F NCD 0.003533 0.40554 3.71747
127 3Q9T FAY 0.01129 0.40274 3.71747
128 4LHM AZZ 0.01054 0.40132 3.71747
129 1JAC AMG 0.02417 0.41518 3.7594
130 1JN2 SFP 0.009827 0.47058 3.79747
131 2HVW DDN 0.002832 0.4 3.80435
132 1Y1A GSH 0.02263 0.428 3.82514
133 1B74 DGN 0.01362 0.41364 3.93701
134 2ZWS PLM 0.002218 0.47967 4.08922
135 2RCN GDP 0.001599 0.4187 4.08922
136 4IVG ANP 0.008944 0.41651 4.08922
137 4W6Z ETF 0.02232 0.40983 4.08922
138 2AEB ABH 0.009418 0.40099 4.08922
139 3T2W BTN 0.00168 0.41788 4.09836
140 1PR9 NAP 0.004715 0.41194 4.09836
141 4A6F SEP 0.00953 0.4362 4.16667
142 3H86 AP5 0.0129 0.40724 4.16667
143 4K7O EKZ 0.0161 0.40413 4.16667
144 1AX2 NDG GAL 0.007616 0.40211 4.1841
145 3QDY A2G GAL 0.0007141 0.4743 4.1958
146 3QDT A2G GAL 0.0008182 0.47151 4.1958
147 3QDW NDG 0.002858 0.43836 4.1958
148 3QDY CBS 0.003228 0.43595 4.1958
149 3QDW A2G 0.01207 0.42311 4.1958
150 2YD6 FLC 0.0003641 0.54937 4.24528
151 4Q3F TLA 0.01428 0.40088 4.2735
152 4K30 NLG 0.00375 0.40455 4.375
153 3MAG 3MA 0.001018 0.48641 4.46097
154 4M51 BEZ 0.005947 0.43073 4.46097
155 1V5F FAD 0.04461 0.42014 4.46097
156 1V5F TPP 0.04461 0.42014 4.46097
157 2C31 ADP 0.01678 0.41705 4.46097
158 2C31 TZD 0.01728 0.41705 4.46097
159 2YBQ UP2 0.004358 0.41674 4.46097
160 4LIT AKG 0.008433 0.40542 4.46097
161 1GPJ CIT 0.01237 0.40363 4.46097
162 3MCT 3MC 0.008114 0.40098 4.46097
163 2DTX BMA 0.0007723 0.44941 4.54545
164 3SCH TB6 0.002382 0.43502 4.54545
165 3W2W ATP 0.003268 0.40216 4.57903
166 1XX4 BAM 0.00005374 0.53918 4.5977
167 4JP3 CIT 0.002473 0.40665 4.60251
168 1JH7 UVC 0.009535 0.40316 4.7619
169 3TFC PEP 0.0001524 0.47142 4.83271
170 1O9U ADZ 0.007003 0.43481 4.83271
171 2XVE FAD 0.00507 0.43397 4.83271
172 2OWZ CIT 0.004515 0.42285 4.83271
173 5D63 FUC GLA GLA 0.004596 0.42251 4.83271
174 3A2Q ACA ACA 0.0005787 0.41266 4.83271
175 3CXO 1N5 0.004013 0.4121 4.83271
176 2F2U M77 0.00247 0.41149 4.83271
177 2HFK E4H 0.004749 0.41049 4.83271
178 4JWX 1N4 0.005657 0.40739 4.83271
179 4KCF AKM 0.01547 0.40683 4.83271
180 2VJJ RAM GLC GAL NAG NAG GLC 0.016 0.40585 4.83271
181 2Q8M AMP 0.002683 0.40534 4.83271
182 3CXO 3LR 0.005963 0.40296 4.83271
183 1OTH PAO 0.008303 0.40134 4.83271
184 2XI7 XI7 0.006193 0.45547 4.8913
185 1XE7 GUN 0.008673 0.43022 4.92611
186 1Y7P RIP 0.0243 0.40164 4.93274
187 1YRX FMN 0.000758 0.42056 4.95868
188 1A69 FMB 0.02782 0.40309 5.04202
189 1NU4 MLA 0.01963 0.42817 5.15464
190 2XK9 XK9 0.0001457 0.47112 5.20446
191 1I2B NAD 0.001561 0.4506 5.20446
192 1I2B USQ 0.001561 0.4506 5.20446
193 1I2B UPG 0.001561 0.4506 5.20446
194 9LDT OXM 0.008319 0.43926 5.20446
195 9LDB OXM 0.008994 0.4375 5.20446
196 1I0Z OXM 0.01073 0.42563 5.20446
197 2GDZ NAD 0.005823 0.40468 5.24345
198 4G28 0W8 0.001333 0.42718 5.36913
199 3E81 SLB 0.01035 0.40164 5.4878
200 1UXG NAD 0.01155 0.40235 5.50162
201 1UXG FUM 0.01155 0.40235 5.50162
202 3FPZ AHZ 0.00616 0.43892 5.57621
203 1SOW NAD 0.002806 0.4193 5.57621
204 2DKH 3HB 0.00503 0.41752 5.57621
205 1CKN GTP 0.002364 0.41736 5.57621
206 2DKH FAD 0.004049 0.41447 5.57621
207 4GYW UDP 0.003881 0.41393 5.57621
208 2PT9 2MH 0.004805 0.41281 5.57621
209 1A5Z OXM 0.01812 0.40773 5.57621
210 4PLG NAI 0.01052 0.40292 5.57621
211 4PLG OXM 0.01052 0.40292 5.57621
212 2OFE NAG 0.00323 0.42923 5.6338
213 2OFD NGA 0.004252 0.42399 5.6338
214 4N7C AEF 0.01493 0.40563 5.68182
215 1JGS SAL 0.001766 0.48504 5.7971
216 2GJ3 FAD 0.002364 0.42015 5.83333
217 1C1L GAL BGC 0.01949 0.40032 5.83942
218 3KMT SAH 0.0007473 0.42078 5.88235
219 3L24 GOA 0.00478 0.44302 5.94796
220 1HFA PIO 0.01341 0.40498 5.94796
221 4DQ2 BTX 0.006396 0.40182 5.94796
222 3RF4 FUN 0.001156 0.43554 6.03448
223 1TUV VK3 0.01356 0.42059 6.14035
224 1PX8 XYP 0.000438 0.45969 6.3197
225 1RZM PEP 0.0004111 0.45385 6.3197
226 1QO0 BMD 0.003084 0.43011 6.3197
227 1PEA ACM 0.006328 0.42946 6.3197
228 2BLE 5GP 0.01596 0.41192 6.3197
229 1V7R CIT 0.02508 0.41435 6.45161
230 2ALG HP6 0.0003119 0.4036 6.52174
231 2ALG DAO 0.0003119 0.4036 6.52174
232 1ZZ7 S0H 0.0003999 0.45434 6.56566
233 1U7Z PMT 0.001342 0.43282 6.63717
234 2NLI LAC 0.001803 0.44469 6.69145
235 2NLI FMN 0.001803 0.44469 6.69145
236 2WQP WQP 0.0009247 0.43023 6.69145
237 1X54 4AD 0.004358 0.40218 6.69145
238 1Y9Q MED 0.001548 0.44321 6.77083
239 3S9K CIT 0.007149 0.45279 6.77966
240 1QY1 PRZ 0.0001054 0.41809 6.89655
241 3O03 NAP 0.001276 0.42505 7.0632
242 1P72 THM 0.002414 0.42249 7.0632
243 1RYI GOA 0.02768 0.41986 7.0632
244 2XDQ MGX 0.01613 0.41685 7.0632
245 2Q09 DI6 0.00317 0.41233 7.0632
246 1R37 NAD 0.004195 0.41508 7.20461
247 4LSJ LSJ 0.003442 0.4008 7.36434
248 2Q8H TF4 0.004279 0.44539 7.43494
249 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.01082 0.40541 7.43494
250 3ZLM ANP 0.002128 0.4044 7.44681
251 1KYV RBF 0.0002154 0.42643 7.54717
252 3SHR CMP 0.002021 0.41481 7.80669
253 1SC3 MLI 0.008532 0.4233 7.86517
254 1OGZ EQU 0.001819 0.41159 8
255 4N02 FNR 0.006986 0.42244 8.12325
256 1T0S BML 0.005243 0.43333 8.17844
257 1R27 MGD 0.005491 0.41285 8.17844
258 1P9B HDA 0.007264 0.40816 8.17844
259 2JFV FLC 0.01002 0.40765 8.17844
260 1N9L FMN 0.0007806 0.40317 8.25688
261 2OYS FMN 0.003377 0.4011 8.26446
262 2PR5 FMN 0.0007628 0.4036 8.33333
263 1H8G CHT 0.007431 0.45117 8.42105
264 1BGQ RDC 0.001404 0.4235 8.44444
265 2VQ5 HBA 0.0006897 0.46643 8.45771
266 2VQ5 LDP 0.00296 0.4533 8.45771
267 4B7E OGA 0.0001708 0.47696 8.55019
268 2Y0I AKG 0.0002135 0.47287 8.55019
269 3P3N AKG 0.001348 0.44585 8.55019
270 1X8X TYR 0.002951 0.40853 8.55019
271 2EB5 OXL 0.005701 0.41841 8.61423
272 2F59 INI 0.0001439 0.42541 8.9172
273 4NTD FAD 0.001141 0.44163 8.92193
274 1Q3Q ANP 0.007988 0.42301 8.92193
275 4OB6 S2T 0.001078 0.41039 8.92193
276 1WHT BZS 0.005609 0.41872 8.98438
277 2XRH NIO 0.01414 0.4067 9
278 2VDJ HSE 0.003586 0.44114 9.29368
279 2VAR KDG 0.002249 0.40818 9.29368
280 2VAR KDF 0.002259 0.40811 9.29368
281 1WRA PC 0.01865 0.4012 9.29368
282 1I1Q TRP 0.00478 0.40528 9.375
283 3GM5 CIT 0.002069 0.4377 9.43396
284 2YDW WSH 0.002418 0.41184 9.80392
285 1EDO NAP 0.03701 0.40129 9.83607
286 4UBP HAE 0.003336 0.40037 10.3175
287 4KCT PYR 0.003574 0.41027 10.4089
288 2X2T GAL NGA 0.01519 0.41814 10.4575
289 4AF5 CIT 0.002395 0.43492 10.5263
290 3TKA CTN 0.0001467 0.56023 10.7807
291 1GSA ADP 0.008405 0.41599 10.7807
292 1GSA GSH 0.01371 0.40227 10.7807
293 3S2Y FMN 0.001875 0.40636 11.0553
294 1YFZ IMP 0.003949 0.41936 11.2195
295 3IHB TRS 0.0001392 0.52845 11.5242
296 3IHB GLU 0.004131 0.43108 11.5242
297 3EW2 BTN 0.005702 0.40226 11.8519
298 2BGM NAJ 0.01152 0.41645 11.8959
299 3K5X P8D 0.002035 0.4147 11.8959
300 4CCN OGA 0.002547 0.43375 12.6394
301 2WCV FUC 0.0009043 0.43383 12.8571
302 4EXO PYR 0.002533 0.44829 13.0137
303 5RHN 8BR 0.002043 0.40071 13.0435
304 1WGC SIA GAL BGC 0.04224 0.40247 13.4503
305 1UW1 ADP 0.002363 0.42879 13.75
306 1NP0 NGT 0.009507 0.40866 13.7931
307 1UZN NAP 0.001334 0.40717 14.17
308 1Y75 NAG 0.0007608 0.43679 15.2542
309 3SJ0 DXC 0.006005 0.42368 15.493
310 3ZUY TCH 0.001521 0.41953 16.3569
311 1BTN I3P 0.000997 0.50126 16.9811
312 2BO4 FLC 0.001661 0.44908 17.1004
313 1H2M OGA 0.0001494 0.48766 17.3077
314 3SQG COM 0.01027 0.43452 17.4721
315 2PP3 LGT 0.001745 0.40755 18.2156
316 1OGD RIP 0.002136 0.42466 18.3206
317 1NF8 ISC 0.003012 0.40348 19.3237
318 2NVK NAP 0.003816 0.41437 19.3309
319 1H2K OGA 0.0008396 0.45485 21.9512
320 1ECM TSA 0.006329 0.40046 23.8532
321 4CCO OGA 0.002051 0.42538 25
Pocket No.: 2; Query (leader) PDB : 2QDT; Ligand: I38; Similar sites found: 103
This union binding pocket(no: 2) in the query (biounit: 2qdt.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.004862 0.46118 None
2 1PTR PRB 0.001915 0.44627 None
3 2E1A MSE 0.0007384 0.4373 None
4 1UO4 PIH 0.01079 0.4334 None
5 3KPE TM3 0.01249 0.40345 None
6 3D2Y AH0 ALA FGA LYS 0.0007312 0.40467 1.53257
7 2Y7P SAL 0.003083 0.41816 1.83486
8 3DX5 DHB 0.001651 0.41817 1.85874
9 4USS GSH 0.005666 0.40736 1.85874
10 2ZO9 MLI 0.00301 0.40581 1.85874
11 2J8Z NAP 0.0009676 0.43261 2.23048
12 4HZO COA 0.001778 0.42791 2.23048
13 3CQ5 PMP 0.002383 0.41722 2.23048
14 1UBY DMA 0.0008222 0.41683 2.23048
15 1RY2 AMP 0.003361 0.4079 2.23048
16 3CEV ARG 0.005688 0.4023 2.23048
17 1SQ5 ADP 0.003551 0.40083 2.23048
18 4G1V FAD 0.005786 0.40066 2.23048
19 3L6R MLI 0.01061 0.4124 2.31214
20 2YVF NAD 0.0009099 0.46495 2.60223
21 2YVF FAD 0.002507 0.44596 2.60223
22 1H16 DTL 0.01216 0.42294 2.60223
23 2GWD GLU 0.002075 0.41959 2.60223
24 2ZYF AKG 0.004376 0.4068 2.60223
25 1UOU CMU 0.002659 0.40098 2.60223
26 1WVG CXY 0.003974 0.40032 2.60223
27 4F2Q QUS 0.0007275 0.4118 2.71318
28 1Y13 BIO 0.003459 0.40589 2.76243
29 2J0W ADP 0.001116 0.41216 2.97398
30 1T8U UAP SGN IDS SGN 0.008156 0.40827 2.97398
31 3LST SAH 0.003497 0.40107 2.97398
32 2F01 BTQ 0.02404 0.40757 3.14961
33 1KTC NGA 0.001728 0.42842 3.34572
34 4WBD CIT 0.008493 0.42339 3.34572
35 3OZG SSI 0.001293 0.40765 3.34572
36 1KOL NAD 0.007647 0.40726 3.34572
37 5YAS FAC 0.0006712 0.40232 3.50195
38 4JCA CIT 0.0114 0.43217 3.59281
39 1DL7 NCH 0.01077 0.44239 3.66972
40 3WUD GLC GAL 0.001322 0.46166 3.67647
41 2HW1 FRU 0.00884 0.40455 3.71747
42 1EB9 HBA 0.003556 0.40081 3.81679
43 3MD0 GDP 0.00233 0.41761 3.94366
44 1UCN ADP 0.001615 0.40876 3.94737
45 1ULE GLA GAL NAG 0.00351 0.42765 4
46 2JAR UMP 0.0002121 0.42042 4
47 3PY5 AMP 0.0000256 0.46702 4.08922
48 3HZL 6PC 0.01041 0.42629 4.08922
49 2QF7 COA 0.001129 0.41435 4.08922
50 1T3D CYS 0.01553 0.40484 4.08922
51 2ZJ3 G6P 0.002369 0.40474 4.08922
52 4L7I SAM 0.001101 0.40414 4.08922
53 3OIG NAD 0.01489 0.41318 4.13534
54 1SJW NGV 0.0008497 0.414 4.16667
55 1Y2W NAG 0.01146 0.40509 4.22535
56 1TFZ 869 0.0005509 0.40296 4.24528
57 3DGB MUC 0.003383 0.40161 4.45026
58 3ZPG 5GP 0.002061 0.46106 4.46097
59 1B8U OAA 0.005199 0.4091 4.46097
60 1B8U NAD 0.002753 0.4043 4.46097
61 3RKR NAP 0.001406 0.42084 4.58015
62 1UF5 CDT 0.003709 0.40473 4.83271
63 3R51 MMA 0.01272 0.42198 5
64 2IMP NAI 0.00303 0.45211 5.20446
65 3I0O SMI 0.0009867 0.4448 5.20446
66 2HGS ADP 0.00141 0.41664 5.20446
67 1PL6 572 0.008526 0.40208 5.20446
68 4B16 NAG 0.000446 0.50491 5.26316
69 4QVH FLC 0.04089 0.41085 5.57621
70 2PT9 S4M 0.004248 0.40414 5.57621
71 2HGZ PBF 0.004541 0.40152 5.57621
72 2P69 PLP 0.01073 0.40097 5.57621
73 2WGC SIA GAL BGC 0.04861 0.40649 5.84795
74 2ZJ5 ADP 0.003472 0.42173 5.94796
75 1GU3 BGC BGC BGC BGC BGC 0.005215 0.40884 6.04027
76 3PNA CMP 0.001108 0.43034 6.49351
77 2Q3M MLA 0.02409 0.40817 6.69145
78 3A1I UNU 0.003752 0.40454 6.69145
79 1JA9 NDP 0.01203 0.42203 7.0632
80 2C7G ODP 0.01741 0.40765 7.0632
81 2C7G FAD 0.0189 0.40687 7.0632
82 2B82 ADN 0.001903 0.41007 7.109
83 3AHC TPP 0.001946 0.42265 7.80669
84 1NVU GTP 0.01819 0.40686 7.83133
85 1E5F PLP 0.000946 0.41238 8.17844
86 1ZED PNP 0.005272 0.42626 8.55019
87 2WA4 069 0.001419 0.41558 8.55019
88 2ZJF BSU 0.002289 0.41275 8.55019
89 1B9I PXG 0.001283 0.41993 8.76289
90 2IZ1 ATR 0.002866 0.4315 10.0372
91 1YAG ATP 0.00109 0.42251 10.4
92 2PTZ PAH 0.0006665 0.41768 10.4089
93 1EYQ NAR 0.006313 0.40051 10.8108
94 2FGQ MLT 0.01055 0.40668 11.8959
95 4F8L GAL 0.03909 0.41173 12.4138
96 3IL6 B83 0.0003322 0.43522 13.0112
97 1M1B SPV 0.004999 0.41503 13.0112
98 1D09 PAL 0.04745 0.40987 13.0719
99 4P9Z NMI PTR 02K ASN NH2 0.007852 0.40157 13.6752
100 1FWE HAE 0.003896 0.40879 14.1264
101 2HEK GDP 0.002442 0.41167 15.2416
102 4JLV ADP 0.04951 0.40231 15.2416
103 4INB 1F6 0.000946 0.41899 21.9178
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