Receptor
PDB id Resolution Class Description Source Keywords
4dai 2.5 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 23 BACILLUS ANTHRACIS PABA DHPP PTERIN DHPS INHIBITORS TIM BARREL TRANSFERASETRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF NOVEL PYRIMIDO[4,5-C]PYRI DERIVATIVES AS DIHYDROPTEROATE SYNTHASE INHIBITORS INCREASED AFFINITY. CHEMMEDCHEM V. 7 861 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0J5 A:301;
B:301;
Valid;
Valid;
none;
none;
ic50 = 18 uM
237.172 C8 H7 N5 O4 C(C1=...
SO4 A:302;
A:303;
A:304;
A:305;
B:302;
B:303;
B:304;
B:305;
B:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H22 2.4 Å EC: 2.5.1.15 STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTER SYNTHASE BACILLUS ANTHRACIS STR. A2012 ANTHRACIS FOLATE BIOSYNTHESIS DIHYDROPTEROATE PTERINE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTEROATE SYNTHASE. J.MED.CHEM. V. 53 166 2010
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
2 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
3 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
4 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
5 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
6 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
7 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
8 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
9 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
10 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
11 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
12 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
13 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
14 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
15 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
16 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
17 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
18 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
19 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
20 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
21 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
22 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
23 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
24 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
25 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
2 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
3 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
4 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
5 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
6 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
7 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
8 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
9 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
10 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
11 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
12 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
13 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
14 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
15 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
16 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
17 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
18 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
19 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
20 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
21 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
22 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
23 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
24 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
25 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AJ0 - SAN C6 H8 N2 O2 S c1cc(ccc1N....
2 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
3 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
4 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
5 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
6 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
7 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
8 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
9 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
10 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
11 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
12 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
13 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
14 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
15 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
16 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
17 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
18 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
19 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
20 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
21 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
22 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
23 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
24 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
25 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
26 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
27 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
28 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
29 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
30 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
31 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
32 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
33 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
34 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0J5; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 0J5 1 1
2 Z25 0.660714 0.969231
3 0J2 0.5 0.924242
4 0J4 0.483871 0.90625
5 0HY 0.414286 0.842857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H22; Ligand: B53; Similar sites found: 390
This union binding pocket(no: 1) in the query (biounit: 3h22.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.001683 0.47867 None
2 3BL6 FMC 0.00053 0.44168 None
3 1ZS6 ADP 0.0004141 0.4391 None
4 1PTR PRB 0.004191 0.42368 None
5 3RF4 FUN 0.002771 0.41276 None
6 2QLX RM4 0.01049 0.40591 None
7 1I7E IBS 0.03819 0.40372 None
8 1UW1 ADP 0.007032 0.40187 None
9 3RKR NAP 0.002519 0.40382 0.763359
10 1Y9Q MED 0.0004444 0.45886 1.04167
11 1UZN NAP 0.001317 0.42192 1.21457
12 1UJP CIT 0.002062 0.40477 1.47601
13 2C4I BTN 0.004185 0.40273 1.47601
14 1P9P SAH 0.006926 0.40372 1.53257
15 2BO4 FLC 0.0015 0.44354 1.6835
16 4D4U FUC NDG GAL FUC 0.0432 0.40118 1.6835
17 2YD6 FLC 0.004064 0.45066 1.88679
18 2PWY SAH 0.00765 0.40364 1.93798
19 4G28 0W8 0.000668 0.43112 2.01342
20 3U1T MLI 0.0005579 0.46263 2.0202
21 1KTC NGA 0.000642 0.43804 2.0202
22 2V7T SAH 0.02382 0.42785 2.0202
23 3IB8 AMP 0.000305 0.42164 2.0202
24 2F2U M77 0.001134 0.41673 2.0202
25 2FB3 GTP 0.02787 0.4033 2.0202
26 2Q3R FMN 0.01805 0.40119 2.0202
27 1AUA BOG 0.002054 0.41794 2.02703
28 3DX5 DHB 0.001443 0.41283 2.0979
29 4XMF HSM 0.01353 0.41399 2.17391
30 1UWZ THU 0.003602 0.40522 2.20588
31 3I6B KDO 0.005046 0.40239 2.22222
32 2OHV NHL 0.002086 0.4121 2.27273
33 4OYA 1VE 0.001498 0.48815 2.3569
34 4N02 FNR 0.004332 0.44373 2.3569
35 3WV6 GAL GLC 0.01324 0.42749 2.3569
36 1YBH P22 0.0007664 0.42306 2.3569
37 3IOI 1GW 0.005387 0.42103 2.3569
38 4DXJ 0M9 0.0009225 0.42007 2.3569
39 1GAD NAD 0.006147 0.41201 2.3569
40 1QS0 TDP 0.003547 0.4116 2.3569
41 1FDJ 2FP 0.001846 0.41149 2.3569
42 3EPO MP5 0.01174 0.4085 2.3569
43 4P05 4NS 0.006782 0.40408 2.3569
44 1QZZ SAM 0.0009805 0.40402 2.3569
45 1GPJ CIT 0.008633 0.4037 2.3569
46 3ANK NG6 GCD 0.002606 0.40328 2.3569
47 1NOW IFG 0.00125 0.40325 2.3569
48 2YLD CMO 0.006433 0.40918 2.3622
49 2H6B 3C4 0.01435 0.4222 2.4
50 1PR9 NAP 0.008698 0.41357 2.45902
51 4JP3 CIT 0.001563 0.40387 2.51046
52 2GWD GLU 0.0001096 0.4613 2.6936
53 1Z45 GAL 0.0002361 0.45532 2.6936
54 1ZED PNP 0.000961 0.45214 2.6936
55 2R00 OEG 0.001357 0.44548 2.6936
56 4RJK PYR 0.002158 0.44419 2.6936
57 3L24 GOA 0.00644 0.42969 2.6936
58 3ZPG 5GP 0.00832 0.42429 2.6936
59 1WRA PC 0.004879 0.42074 2.6936
60 4ARF IP8 GLY PRO ALA 0.001708 0.41761 2.6936
61 3E7O 35F 0.01588 0.41695 2.6936
62 1SQ5 PAU 0.0022 0.41675 2.6936
63 2P69 PLP 0.003164 0.4162 2.6936
64 1PX8 XYP 0.003198 0.41601 2.6936
65 1ICP FMN 0.02817 0.40306 2.6936
66 1EYQ NAR 0.003018 0.40592 2.7027
67 1T66 FLU 0.03437 0.40467 2.73973
68 2Y7P SAL 0.0008212 0.43379 2.75229
69 3SJ0 DXC 0.006912 0.414 2.8169
70 3GJB AKG 0.001198 0.42136 2.82132
71 2Q09 DI6 0.003977 0.40131 2.88462
72 3WUD GLC GAL 0.0001308 0.50055 2.94118
73 4B16 NAG 0.006067 0.43941 3.00752
74 5DG2 GAL GLC 0.008482 0.44294 3.0303
75 4ME6 ADP 0.0009412 0.43792 3.0303
76 4LHM AZZ 0.001834 0.42597 3.0303
77 3R1Z ALA DGL 0.001772 0.41997 3.0303
78 4G1V FAD 0.005642 0.41494 3.0303
79 5EQU AKG 0.01109 0.41119 3.0303
80 1F1V DHY 0.003221 0.40483 3.0303
81 1XX4 BAM 0.001164 0.46564 3.06513
82 3UBW 6SP 0.01638 0.43122 3.06513
83 1H8G CHT 0.04406 0.40276 3.15789
84 3PNA CMP 0.001404 0.41871 3.24675
85 1ULE GLA GAL NAG 0.001179 0.44074 3.33333
86 1RYI GOA 0.0003005 0.52001 3.367
87 4W6Z ETF 0.002059 0.45366 3.367
88 3NNF AKG 0.0009633 0.44449 3.367
89 3FED BIX 0.0006124 0.43699 3.367
90 2HGZ PBF 0.001876 0.42966 3.367
91 1SOW OXL 0.006918 0.42818 3.367
92 2AEB ABH 0.002258 0.42806 3.367
93 1CKM GTP 0.001201 0.42132 3.367
94 2ZWS PLM 0.02212 0.41894 3.367
95 4LNL PLG 0.001523 0.41714 3.367
96 1IYE PGU 0.006985 0.41511 3.367
97 1GSA GSH 0.000116 0.41339 3.367
98 4USS GSH 0.003565 0.4084 3.367
99 1CKN GTP 0.002966 0.40621 3.367
100 3BK2 U5P 0.001373 0.40586 3.367
101 4LNL 2BO 0.004438 0.40175 3.367
102 4LNL 2BK 0.004438 0.40175 3.367
103 1UF5 CDT 0.00307 0.40063 3.367
104 4KCT PYR 0.01288 0.40029 3.367
105 2EB5 OXL 0.001681 0.43414 3.37079
106 2Q1A 2KT 0.00109 0.4422 3.41297
107 1XE7 GUN 0.01742 0.40869 3.44828
108 1R0X ATP 0.005694 0.42124 3.4965
109 3OZG SSI 0.003559 0.40542 3.6
110 4AF5 CIT 0.00022 0.47192 3.68421
111 2ZJ3 G6P 0.0002412 0.45719 3.7037
112 2CW6 3HG 0.004741 0.43613 3.7037
113 4DQ2 BTX 0.002438 0.43122 3.7037
114 3TXO 07U 0.001409 0.41841 3.7037
115 1P72 THM 0.002468 0.41477 3.7037
116 1WDA BAG 0.00352 0.40335 3.7037
117 2GDZ NAD 0.0002739 0.47157 3.74532
118 5T7I LAT NAG GAL 0.03001 0.41366 3.87097
119 4LSJ LSJ 0.001145 0.43277 3.87597
120 3LTW HLZ 0.002761 0.42492 3.92857
121 3FYP PEP 0.002323 0.41067 3.92857
122 2F01 BTN 0.008141 0.43927 3.93701
123 2F01 BTQ 0.04253 0.40655 3.93701
124 2JBH 5GP 0.002839 0.40694 4
125 1GU3 BGC BGC BGC BGC BGC 0.001105 0.42866 4.02685
126 3HZL 6PC 0.0003953 0.48831 4.0404
127 3SCH TB6 0.0003222 0.46483 4.0404
128 2HGS ADP 0.0003071 0.45727 4.0404
129 1PEA ACM 0.00763 0.41875 4.0404
130 1QO0 BMD 0.005747 0.41128 4.0404
131 2HGS GSH 0.002975 0.40611 4.0404
132 1M1B SPV 0.003077 0.4167 4.0678
133 1W3T 3GR 0.02333 0.40037 4.08163
134 2YBQ UP2 0.0004088 0.47279 4.10959
135 2YBQ SAH 0.0005763 0.44243 4.10959
136 3QP6 HL6 0.00015 0.42991 4.15094
137 3BY8 MLT 0.008832 0.40925 4.22535
138 3VPD ANP 0.0002955 0.45588 4.27046
139 2BGM NAJ 0.006584 0.4387 4.31655
140 2Z77 NCA 0.008726 0.41317 4.31655
141 1Y42 TYR 0.0005082 0.44208 4.3771
142 1YHM AHD 0.0009226 0.43827 4.41989
143 2O66 FLC 0.004213 0.41106 4.44444
144 3I7S PYR 0.00006354 0.51507 4.45205
145 3GEG NAD 0.005852 0.4143 4.45344
146 1SLT NDG GAL 0.007771 0.42264 4.47761
147 1C3V PDC 0.001739 0.42692 4.4898
148 1TU3 GNP 0.002819 0.42418 4.67836
149 4TMK T5A 0.003852 0.42707 4.69484
150 1Q11 TYE 0.000648 0.43788 4.7138
151 1KBJ FMN 0.004941 0.43697 4.7138
152 4M5P MLA 0.007878 0.43365 4.7138
153 1KBI PYR 0.007253 0.43013 4.7138
154 2EFJ SAH 0.002047 0.41681 4.7138
155 2WE5 ADP 0.001737 0.41497 4.7138
156 4M5P 23W 0.009697 0.41391 4.7138
157 3MD0 GDP 0.003137 0.40527 4.7138
158 3SQG COM 0.03078 0.40344 4.7138
159 2H6T IVA VAL VAL STA ALA STA 0.000376 0.40176 4.7138
160 1O68 KIV 0.004163 0.42903 4.72727
161 3ZLM ANP 0.002394 0.41628 4.78723
162 3BHO B4P 0.01631 0.41756 4.80769
163 3I51 45C 0.001679 0.40324 4.81482
164 4B1L FRU 0.006131 0.42282 4.84848
165 4WVW SLT 0.04004 0.4057 4.86111
166 1U18 HSM 0.006587 0.45937 4.86486
167 2OFE NAG 0.001093 0.44214 4.92958
168 2OFD NGA 0.001847 0.43239 4.92958
169 4IS0 1R4 0.006075 0.40598 4.97925
170 4A6F SEP 0.03258 0.40217 5
171 3MBG FAD 0.009966 0.40207 5.03597
172 2PT9 2MH 0.0003906 0.47099 5.05051
173 3O2K DST 0.000953 0.43121 5.05051
174 4HZX G39 0.005237 0.42939 5.05051
175 2YVF FAD 0.02646 0.4136 5.05051
176 2YVF NAD 0.0273 0.4136 5.05051
177 2PT9 S4M 0.00766 0.40668 5.05051
178 3I0O SMI 0.006116 0.40438 5.05051
179 1KC7 PPR 0.01295 0.40182 5.05051
180 1JGS SAL 0.00137 0.48343 5.07246
181 1C1L GAL BGC 0.003147 0.42922 5.10949
182 4N7C AEF 0.003211 0.42883 5.11364
183 2Y0I AKG 0.004575 0.40958 5.11364
184 2WA4 069 0.000326 0.42756 5.15759
185 3P3N AKG 0.002641 0.42575 5.15759
186 1H2M OGA 0.004843 0.41447 5.15759
187 1H2K OGA 0.005024 0.41378 5.15759
188 2XUM OGA 0.005318 0.41273 5.15759
189 4B7E OGA 0.006205 0.40412 5.15759
190 3PJU C2E 0.01208 0.4001 5.22088
191 1M3U KPL 0.008675 0.40854 5.30303
192 4C1K PEP 0.005683 0.40302 5.34351
193 1I0Z OXM 0.000469 0.48472 5.38721
194 2XK9 XK9 0.0007132 0.46008 5.38721
195 4QVH FLC 0.006421 0.45017 5.38721
196 1E7S NAP 0.001848 0.44028 5.38721
197 2J8Z NAP 0.003102 0.42695 5.38721
198 3FPZ AHZ 0.02512 0.42297 5.38721
199 5T0A A3P 0.00109 0.41875 5.38721
200 2VJJ RAM GLC GAL NAG NAG GLC 0.02432 0.40877 5.38721
201 2C5S AMP 0.0027 0.40778 5.38721
202 3CL7 HYN 0.008445 0.40348 5.38721
203 1HQL GLA MBG 0.005323 0.41906 5.44747
204 3F81 STT 0.01756 0.40852 5.46448
205 3UEC ALA ARG TPO LYS 0.007359 0.41279 5.47945
206 3E81 SLB 0.006526 0.40321 5.4878
207 2Q3M MLA 0.007949 0.42525 5.52147
208 4NAO AKG 0.01338 0.40119 5.52147
209 4BAS GNP 0.002743 0.41785 5.52764
210 2W3L DRO 0.009722 0.42101 5.55556
211 4DVE BTN 0.001226 0.41546 5.55556
212 3U5S FAD 0.004978 0.40767 5.55556
213 1NZY BCA 0.001389 0.43971 5.57621
214 2F7C CCU 0.0002734 0.41978 5.5794
215 1X8X TYR 0.000629 0.42625 5.59006
216 2QCX PF1 0.00723 0.40137 5.70342
217 2ZYF AKG 0.0009571 0.42511 5.72391
218 2NCD ADP 0.001974 0.42465 5.72391
219 2CKM AA7 0.01201 0.41591 5.72391
220 1JPA ANP 0.02569 0.40519 5.72391
221 1EDO NAP 0.007669 0.4423 5.7377
222 1NP0 NGT 0.0009408 0.44493 5.80913
223 1T0S BML 0.0005971 0.47003 5.81395
224 2OI2 DP6 0.0003272 0.42801 5.82192
225 4BT5 23B 0.0002872 0.43292 5.83658
226 1V7R CIT 0.005956 0.43982 5.91398
227 1A78 TDG 0.01121 0.41299 5.97015
228 2XRH NIO 0.00008223 0.49959 6
229 3CBG FER 0.005562 0.43277 6.03448
230 3TKA CTN 0.001242 0.50136 6.06061
231 2Q8H TF4 0.0008663 0.47184 6.06061
232 1R27 MGD 0.001817 0.44555 6.06061
233 4CCO OGA 0.000557 0.44049 6.06061
234 3P7I P7I 0.0007248 0.43594 6.06061
235 2XVE FAD 0.009243 0.43485 6.06061
236 2Q97 ATP 0.001344 0.43191 6.06061
237 3LST SAH 0.001436 0.40478 6.06061
238 4CCN OGA 0.009885 0.40117 6.06061
239 1HFA PIO 0.000193 0.5013 6.22837
240 1AX2 NDG GAL 0.001082 0.42901 6.27615
241 3N5O GSH 0.001321 0.4263 6.38298
242 9LDT OXM 0.0002791 0.50713 6.39731
243 9LDB OXM 0.0002843 0.50673 6.39731
244 1ECM TSA 0.002019 0.41264 6.42202
245 2WCV FUC 0.002073 0.4122 6.42857
246 2QGI UDP 0.003824 0.4128 6.45161
247 1QH9 LAC 0.002107 0.42995 6.46552
248 1Z6K OAA 0.002357 0.40087 6.48464
249 1NVU GTP 0.02414 0.41213 6.62651
250 1Y7P RIP 0.007575 0.40614 6.72646
251 4UAL 3FV 0.0001316 0.41856 6.73401
252 1T10 F6P 0.007471 0.40078 6.73401
253 1YFZ IMP 0.004353 0.41048 6.82927
254 1OFH ADP 0.004976 0.41424 6.89655
255 1JA9 PYQ 0.002584 0.43019 6.93431
256 1JA9 NDP 0.02029 0.42301 6.93431
257 2VQ5 LDP 0.01092 0.41855 6.96517
258 1UAY ADN 0.001004 0.40524 7.02479
259 1X92 M7P 0.0001771 0.43726 7.03518
260 2XI7 XI7 0.001246 0.48562 7.06522
261 2YIV YIV 0.001986 0.44586 7.07071
262 2YIV NBN 0.001599 0.4423 7.07071
263 3AHC TPP 0.001947 0.43663 7.07071
264 4R33 SAH 0.003039 0.43259 7.07071
265 4R33 TRP 0.003039 0.43259 7.07071
266 3UH0 TSB 0.00401 0.41482 7.07071
267 2HFK E4H 0.00254 0.41427 7.07071
268 1RY2 AMP 0.00592 0.4112 7.07071
269 3W54 RNB 0.0008173 0.40577 7.07071
270 1H8P PC 0.02307 0.40273 7.33945
271 1Z42 HBA 0.000122 0.55313 7.40741
272 3Q9T FAY 0.0008561 0.46168 7.40741
273 3K5X P8D 0.0008792 0.42084 7.40741
274 1Z44 NPO 0.02434 0.4167 7.40741
275 3U4C NDP 0.001323 0.44207 7.47331
276 2ALG DAO 0.001151 0.43432 7.6087
277 1WUR 8DG 0.0005911 0.44602 7.72727
278 1NF8 ISC 0.001084 0.40912 7.72947
279 2BLE 5GP 0.002644 0.45782 7.74411
280 1V6A TRE 0.00213 0.42329 7.74411
281 1X54 4AD 0.000857 0.44328 7.8341
282 3O03 GCO 0.001884 0.45553 7.90378
283 1NX4 AKG 0.0007522 0.40546 8.05861
284 1L1Q 9DA 0.005304 0.40477 8.06452
285 1GJW GLC 0.002714 0.43208 8.08081
286 3BLI ACO 0.002246 0.42309 8.08081
287 4NPT 017 0.001727 0.40993 8.08081
288 2PUL ACP 0.0003741 0.40924 8.08081
289 1GJW MAL 0.001961 0.40787 8.08081
290 4O8A 2OP 0.02295 0.40285 8.08081
291 4EAY CS2 0.01467 0.40194 8.08081
292 4F8L GAL 0.001642 0.47924 8.27586
293 3SVL FMN 0.0003149 0.44811 8.29016
294 1OGD RIP 0.002367 0.41549 8.39695
295 1ZFJ IMP 0.008542 0.42411 8.41751
296 2VDJ HSE 0.009525 0.41427 8.41751
297 1Y2W NAG 0.0007728 0.44858 8.4507
298 1BTN I3P 0.002485 0.47769 8.49057
299 3KJI ADP 0.004242 0.4025 8.66142
300 1T8U UAP SGN IDS SGN 0.003691 0.4348 9.09091
301 4USQ FAD 0.007605 0.41716 9.09091
302 1T8U A3P 0.003103 0.41387 9.09091
303 3GGU 017 0.02418 0.40519 9.09091
304 3L6R MLI 0.01294 0.40185 9.09091
305 2IUW AKG 0.0002385 0.43557 9.2437
306 5YAS FAC 0.002335 0.40506 9.33852
307 4GYW UDP 0.001 0.45131 9.42761
308 1YAG ATP 0.006009 0.40782 9.42761
309 3GM5 CIT 0.002363 0.42782 9.43396
310 4EXO PYR 0.006783 0.42112 9.58904
311 1T57 FMN 0.008053 0.40112 9.70874
312 3CXO 1N5 0.007651 0.41348 9.76431
313 2HW1 FRU 0.006147 0.40428 9.76431
314 3K3K A8S 0.0001061 0.40756 9.95261
315 2P1M IHP 0.001867 0.43138 10
316 3MAG 3MA 0.01027 0.4278 10.101
317 1OIK AKG 0.004125 0.41745 10.101
318 3TFC PEP 0.002993 0.43609 10.4377
319 2RDT FMN 0.005735 0.43375 10.4377
320 2RDT 2RD 0.007841 0.43375 10.4377
321 3S2Y FMN 0.0003311 0.4496 10.5528
322 1Q3Q ANP 0.00529 0.44293 10.7744
323 1YS4 NAP 0.000788 0.44109 10.7744
324 1FIQ FAD 0.002304 0.43883 10.7744
325 1FIQ SAL 0.002375 0.43576 10.7744
326 1FIQ MTE 0.002044 0.43576 10.7744
327 1Q6D GLC GLC 0.02711 0.4116 10.7744
328 4AMV F6R 0.0004276 0.40973 10.7744
329 3IHB GLU 0.01411 0.40016 10.7744
330 2V5E SCR 0.01411 0.42078 10.8911
331 1N9L FMN 0.0002203 0.40574 11.0092
332 1TDF FAD 0.008331 0.42719 11.1111
333 2C31 TZD 0.02615 0.41959 11.1111
334 1TDF NAP 0.02555 0.41952 11.1111
335 2C31 ADP 0.03873 0.41116 11.1111
336 1SC3 MLI 0.002247 0.44338 11.236
337 2ZE3 AKG 0.01484 0.40479 11.2727
338 1TUV VK3 0.01753 0.40856 11.4035
339 2HVW DCP 0.0008273 0.40631 11.413
340 2HVW DDN 0.001291 0.40147 11.413
341 1B74 DGN 0.005261 0.42625 11.4173
342 3WCS MAN NAG GAL 0.001015 0.41853 11.4173
343 1JH7 UVC 0.001527 0.42925 11.6402
344 2BZ1 TAU 0.0009006 0.49312 11.7347
345 3PNL ADP 0.007071 0.40337 11.7845
346 4JCA CIT 0.00457 0.44565 11.976
347 1II5 GLU 0.0009336 0.40182 12.0172
348 3CEV ARG 0.002767 0.40737 12.1212
349 1G8S MET 0.00177 0.43318 12.1739
350 1SS4 GSH 0.02519 0.4166 12.4183
351 1YOE RIB 0.000134 0.45793 12.4579
352 3T7V MD0 0.002684 0.43842 12.4579
353 2WQP WQP 0.002486 0.45335 12.7946
354 2DKH 3HB 0.001628 0.45097 12.7946
355 2DKH FAD 0.006317 0.41936 12.7946
356 4Q3F TLA 0.003011 0.42331 12.8205
357 4LFL TG6 0.00282 0.402 12.963
358 4B9E FAH 0.001951 0.43846 13.1313
359 3QDY A2G GAL 0.001386 0.4531 13.986
360 3QDW A2G 0.002445 0.45006 13.986
361 3QDY CBS 0.005782 0.41746 13.986
362 3QDW NDG 0.007432 0.41259 13.986
363 3JQM GTP 0.001259 0.42053 14.0127
364 1JAC AMG 0.00278 0.45659 14.2857
365 1RZM PEP 0.001985 0.44488 14.4781
366 1RZM E4P 0.01365 0.4008 14.4781
367 4WBD ADP 0.001173 0.44829 14.8148
368 3C1O NAP 0.001031 0.44007 15.4882
369 3UDG TMP 0.009461 0.42158 15.4882
370 2HXT EHM 0.0004585 0.41395 15.4882
371 2NLI FMN 0.0211 0.4161 15.4891
372 2NLI LAC 0.03202 0.40384 15.4891
373 3H86 AP5 0.01787 0.41232 16.1458
374 2YMZ LAT 0.01427 0.4155 16.1538
375 1R37 NAD 0.00188 0.44252 16.1616
376 3S9K CIT 0.01284 0.44406 17.7966
377 1Y75 NAG 0.0006717 0.43102 17.7966
378 2FWP ICR 0.01498 0.4059 18.0328
379 2FWP CIT 0.01301 0.40393 18.0328
380 3JDW ORN 0.002486 0.41138 18.1818
381 1Y1A GSH 0.007587 0.44066 19.1257
382 2YCJ C2F 0.00002795 0.52668 20.2952
383 2B7N NTM 0.001144 0.43442 22.2222
384 2IZ1 ATR 0.001972 0.43118 22.2222
385 3ZGE ASP 0.00106 0.45849 23.569
386 1F74 NAY 0.0005235 0.43723 24.2424
387 4A3U FMN 0.01941 0.40131 24.9158
388 1XHL NDP 0.0007081 0.45752 26.5993
389 2E7F C2F 0.0001684 0.48698 31.6794
390 1O9U ADZ 0.002049 0.45376 44.4444
Pocket No.: 2; Query (leader) PDB : 3H22; Ligand: B53; Similar sites found: 90
This union binding pocket(no: 2) in the query (biounit: 3h22.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.01827 0.41949 None
2 3SAO DBH 0.01441 0.40637 None
3 2G50 PYR 0.004195 0.43159 1.6835
4 2D6M LBT 0.04721 0.40817 1.88679
5 1WTC ACP 0.002501 0.43869 2.0202
6 4I71 AGV 0.0001045 0.42516 2.0202
7 1E4E ADP 0.0003873 0.40853 2.0202
8 1U5R ATP 0.001305 0.40275 2.0202
9 2VAR KDF 0.002947 0.40154 2.0202
10 3FS8 TDR 0.005081 0.44361 2.1978
11 1WHT BZS 0.00059 0.45905 2.34375
12 2OWZ CIT 0.0003504 0.46888 2.3569
13 1DXY COI 0.002691 0.45305 2.3569
14 4CIB 7UZ 0.0006755 0.44927 2.3569
15 1E2S CSN 0.0004773 0.42524 2.3569
16 3WV6 GAL BGC 0.03979 0.41382 2.3569
17 1A5V Y3 0.008926 0.40224 2.53165
18 3CV2 OXL 0.009377 0.43241 2.6936
19 4OB6 S2T 0.000732 0.41092 2.6936
20 3JQ3 ADP 0.003657 0.40271 2.6936
21 2V5K OXM 0.01325 0.40757 2.78746
22 4LN7 1ZQ 0.0002933 0.41713 2.87081
23 2QDT I38 0.0009852 0.4071 2.97398
24 1ZZ7 S0H 0.0007946 0.43972 3.0303
25 1KKR 2AS 0.004974 0.43135 3.0303
26 4C6F NCD 0.002658 0.40796 3.0303
27 4C6F DOR 0.002658 0.40796 3.0303
28 2PTZ PAH 0.001843 0.4067 3.0303
29 2FOI JPA 0.0004294 0.43797 3.367
30 1FBL HTA 0.002834 0.40691 3.367
31 3CL5 SIO 0.01307 0.40618 3.367
32 2W8Q SIN 0.004008 0.42943 3.7037
33 1REQ DCA 0.0165 0.42105 3.7037
34 2NVK NAP 0.004093 0.41089 3.7037
35 1GVF PGH 0.007045 0.40133 3.84615
36 2X2T GAL NGA 0.01005 0.42493 3.92157
37 1XNK XS2 0.0006515 0.41289 4.0404
38 4AQL TXC 0.0004043 0.41118 4.0404
39 3HQP OXL 0.004026 0.42587 4.3771
40 1TB3 FMN 0.01007 0.41901 4.3771
41 2OKK ABU 0.01598 0.40829 4.3771
42 1B9I PXG 0.003781 0.40691 4.3771
43 3FW3 GLC 0.0297 0.43845 4.51128
44 2ZJF BSU 0.0005484 0.43394 4.7138
45 3I0O ADP 0.0004346 0.43777 5.05051
46 3O2K QRP 0.001555 0.41679 5.05051
47 2PP3 LGT 0.00164 0.40615 5.05051
48 2DTJ THR 0.0005676 0.43338 5.05618
49 2VPR TDC 0.001193 0.40368 5.31401
50 3CQ5 PMP 0.001369 0.42433 5.38721
51 2VMD MBG 0.01104 0.42292 5.44747
52 4IOK ADP 0.0001511 0.46498 5.72391
53 4IOK XPO 0.0002411 0.45174 5.72391
54 2Z9V PXM 0.002502 0.41955 5.72391
55 3S6T OAN 0.0004775 0.40975 5.72391
56 3CBG 4FE 0.003128 0.45896 6.03448
57 3TKA SAM 0.0002745 0.40024 6.06061
58 3M3E GAL A2G NPO 0.03201 0.41653 6.21118
59 3ZY6 GFB 0.001976 0.41388 6.39731
60 4IP7 FLC 0.01149 0.41184 6.39731
61 1YOA FMN 0.01708 0.42943 6.91824
62 4L80 OXL 0.01076 0.41892 7.07071
63 1PFK ADP 0.0006293 0.41358 7.07071
64 4NC7 I3C 0.0151 0.40334 7.07071
65 3V1V GST 0.0009035 0.40181 7.07071
66 1EB9 HBA 0.001004 0.41871 7.25191
67 1W7J ADP BEF 0.0007911 0.40403 7.28477
68 4ZSI GLP 0.02249 0.40437 7.60234
69 2DVZ GLU 0.000756 0.42866 7.74411
70 4FGC PQ0 0.002504 0.42541 7.87879
71 2QIA U20 0.006328 0.42844 8.01527
72 4HA6 PXM 0.001856 0.43087 8.41751
73 1LNX URI 0.002939 0.41672 8.64198
74 1H16 PYR 0.005689 0.42945 8.75421
75 1P7T PYR 0.01308 0.41249 8.75421
76 1TH8 ADP 0.002588 0.40841 8.96552
77 4WVH ASP HIS ASP ALA HIS ALA 0.004807 0.40297 9.09091
78 4K30 NLG 0.003487 0.41371 9.375
79 3CXO 3LR 0.004843 0.41035 9.76431
80 3MCT 3MC 0.006045 0.40402 10.101
81 3IHB TRS 0.0002544 0.56865 10.7744
82 3KFF ZBT 0.01029 0.41424 11.1111
83 3WCS MAN NAG 0.004076 0.41096 11.4173
84 3SHR CMP 0.00239 0.40972 11.7845
85 3QQA TCH 0.0009817 0.42704 12.037
86 1SS4 CIT 0.0007233 0.5153 12.4183
87 3QDT A2G GAL 0.01556 0.40883 13.986
88 4WBD CIT 0.00838 0.42153 14.8148
89 4F4S EFO 0.006702 0.40221 17.1053
90 1JN2 SFP 0.009441 0.47001 18.9873
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