Receptor
PDB id Resolution Class Description Source Keywords
5IXH 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA BCNA BURKHOLDERIA CENOCEPACIA BC7 BETA BARREL LIPOCALIN UNKNOWN FUNCTION
Ref.: ANTIBIOTIC CAPTURE BY BACTERIAL LIPOCALINS UNCOVERS EXTRACELLULAR MECHANISM OF INTRINSIC ANTIBIOTIC RES MBIO V. 8 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRS B:204;
A:204;
Invalid;
Invalid;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
SO4 B:202;
B:203;
A:203;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
OTP B:201;
A:201;
Valid;
Valid;
none;
none;
submit data
722.911 C40 H68 O7 P2 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IXH 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA BCNA BURKHOLDERIA CENOCEPACIA BC7 BETA BARREL LIPOCALIN UNKNOWN FUNCTION
Ref.: ANTIBIOTIC CAPTURE BY BACTERIAL LIPOCALINS UNCOVERS EXTRACELLULAR MECHANISM OF INTRINSIC ANTIBIOTIC RES MBIO V. 8 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5IXH - OTP C40 H68 O7 P2 CC(=CCC/C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5IXH - OTP C40 H68 O7 P2 CC(=CCC/C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5IXH - OTP C40 H68 O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OTP; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 OTP 1 1
2 ZTP 1 1
3 GRG 1 0.975
4 FPP 1 0.975
5 VTP 1 1
6 GPP 0.911111 0.95
7 DSL 0.744681 0.925
8 0K3 0.744681 0.925
9 FJP 0.744681 0.9
10 FDF 0.727273 0.883721
11 FFF 0.714286 0.906977
12 FGG 0.590164 0.906977
13 FPF 0.57377 0.906977
14 2CF 0.57377 0.906977
15 10E 0.568627 0.6875
16 10D 0.568627 0.767442
17 MGM 0.5625 0.75
18 DMA 0.5625 0.825
19 A4S 0.558824 0.685185
20 3E9 0.555556 0.928571
21 FPS 0.551724 0.860465
22 GGS 0.551724 0.860465
23 H6P 0.54902 0.767442
24 FPQ 0.539683 0.808511
25 10G 0.538462 0.75
26 FII 0.507937 0.655172
27 GST 0.482759 0.837209
28 PS7 0.48 0.886364
29 FHP 0.473684 0.744186
30 1NH 0.457831 0.755102
31 0FV 0.442623 0.883721
32 LA6 0.442623 0.883721
33 749 0.428571 0.875
34 SZH 0.428571 0.644068
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IXH; Ligand: OTP; Similar sites found: 150
This union binding pocket(no: 1) in the query (biounit: 5ixh.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1J3R 6PG 0.005017 0.45473 None
2 4Z28 BTN 0.005229 0.45379 None
3 5FS0 5JC 0.01374 0.436 None
4 4WVW SLT 0.01365 0.4307 None
5 1NKI PPF 0.02326 0.42784 None
6 5H9Q TD2 0.01448 0.42665 None
7 3ZO7 K6H 0.02797 0.41934 None
8 4WUJ FMN 0.01152 0.41775 None
9 5E89 TD2 0.01617 0.41715 None
10 4GGZ BTN 0.02999 0.41039 None
11 1LRH NLA 0.03511 0.4103 None
12 4R38 RBF 0.01749 0.40918 None
13 4Q0A 4OA 0.01884 0.40766 None
14 3T50 FMN 0.01909 0.40738 None
15 3RET PYR 0.03021 0.4069 None
16 3RET SAL 0.03021 0.4069 None
17 4LWU 20U 0.03186 0.40573 None
18 1H8S AIC 0.002809 0.47294 1.24224
19 5H2U 1N1 0.02134 0.40808 1.24224
20 4ZU4 4TG 0.01805 0.41481 1.35135
21 1BHX ASP PHE GLU GLU ILE 0.01357 0.43209 1.36054
22 1N5S ADL 0.003529 0.44958 1.78571
23 4JGP PYR 0.01255 0.44359 1.86335
24 3WV6 GAL BGC 0.01385 0.42576 1.86335
25 3DBX PLM 0.02134 0.41803 1.86335
26 5KO1 6UY 0.02058 0.412 1.86335
27 5F2T PLM 0.01458 0.40992 1.86335
28 2D6M LBT 0.01589 0.43091 1.88679
29 5LJB RTL 0.008695 0.42031 2.22222
30 2Z6C FMN 0.02449 0.40226 2.32558
31 2HRL SIA GAL SIA BGC NGA CEQ 0.02954 0.41805 2.3622
32 5JSP DQY 0.02127 0.42908 2.48447
33 5LXB 7A9 0.03545 0.41618 2.48447
34 3ZGJ RMN 0.0389 0.41156 2.48447
35 5T8U LPA 0.02931 0.41091 2.48447
36 3FW3 ETS 0.0466 0.40375 2.48447
37 5C3R AKG 0.02952 0.40125 2.48447
38 5C3R HMU 0.02952 0.40125 2.48447
39 1SN0 T44 0.01155 0.43174 3.07692
40 2JIG PD2 0.006671 0.45284 3.10559
41 4NFN 2KC 0.009127 0.42936 3.10559
42 4H6B 10Y 0.01674 0.4273 3.10559
43 4H6B 10X 0.02239 0.42456 3.10559
44 2OVW CBI 0.02807 0.42332 3.10559
45 1DMY AZM 0.03716 0.41263 3.10559
46 2ZMF CMP 0.02679 0.4004 3.10559
47 4JNJ BTN 0.02346 0.41245 3.47826
48 4ZTD ALA GLY ALA GLY ALA 0.02314 0.43142 3.72671
49 1U0A BGC BGC BGC BGC 0.009259 0.42906 3.72671
50 3B6R ADP 0.01491 0.4189 3.72671
51 5VC5 96M 0.005391 0.41232 3.72671
52 5N87 N66 0.002801 0.40661 3.72671
53 1OPB RET 0.02394 0.40273 3.73134
54 4WOE ADP 0.002244 0.48698 4.34783
55 4KBA 1QM 0.004346 0.46281 4.34783
56 4D52 GXL 0.01518 0.43501 4.34783
57 4D4U FUC NDG GAL FUC 0.0199 0.43184 4.34783
58 4D52 GIV 0.01852 0.43143 4.34783
59 3HYW DCQ 0.0261 0.42114 4.34783
60 4D4U FUC GAL NAG 0.03954 0.41599 4.34783
61 5FWJ MMK 0.03293 0.41549 4.34783
62 3V8S 0HD 0.01806 0.41479 4.34783
63 2J5B TYE 0.0415 0.41092 4.34783
64 4D4U FUC GAL NDG FUC 0.03564 0.40996 4.34783
65 4L4J NAG NAG BMA MAN NAG 0.021 0.40106 4.34783
66 4BJ8 BTN 0.009461 0.4286 4.7619
67 3RGA LSB 0.0004179 0.49487 4.96894
68 2PUL ACP 0.005154 0.44153 4.96894
69 3P7N FMN 0.006069 0.43086 4.96894
70 4CNO 9PY 0.02379 0.42821 4.96894
71 4YMJ 4EJ 0.02758 0.42492 4.96894
72 4QXB OGA 0.02829 0.41907 4.96894
73 2WVZ KIF 0.02346 0.4159 4.96894
74 1OJJ GLC GAL 0.03913 0.41142 4.96894
75 5KXQ GDP 0.03885 0.40456 4.96894
76 2OMN IPH 0.04225 0.40278 4.96894
77 2WH8 II2 0.04465 0.40142 4.96894
78 5TFZ 7BC 0.01736 0.43053 5.33333
79 1OGX EQU 0.01154 0.42796 5.34351
80 4OFG PCG 0.03529 0.40673 5.55556
81 4D2S DYK 0.007169 0.44234 5.59006
82 4Z3E GAL NGA GLA BGC GAL 0.04613 0.41341 5.59006
83 4M26 AKG 0.04595 0.41158 5.59006
84 4KRG SAH 0.02445 0.4083 5.59006
85 4ZSI 4R1 0.03451 0.40088 5.59006
86 4JH6 FCN 0.01753 0.4303 5.7971
87 4FFG 0U8 0.005914 0.45046 6.21118
88 4FFG LBS 0.007587 0.42466 6.21118
89 4ZXA H8N 0.02386 0.42307 6.21118
90 3PQB VGP 0.01487 0.40667 6.21118
91 1GT4 UNA 0.01561 0.41791 6.28931
92 2Z77 HE7 0.0004279 0.46852 6.47482
93 5KJW 53C 0.01667 0.43916 6.8323
94 4OCT AKG 0.01244 0.43407 6.8323
95 1EPB REA 0.008476 0.43094 6.8323
96 1IA9 ANP 0.0247 0.40208 6.8323
97 5OO5 UUA 0.01865 0.4141 7.25806
98 2YKL NLD 0.01065 0.43354 7.45342
99 4XLI 1N1 0.009071 0.4295 7.45342
100 2FDW D3G 0.03842 0.41185 7.45342
101 2OS2 OGA 0.04918 0.41102 7.45342
102 5FUI APY 0.004074 0.44783 7.57576
103 2YMZ LAT 0.003671 0.45065 7.69231
104 3A16 PXO 0.01041 0.44286 8.07453
105 2VFT SOR 0.01443 0.43068 8.07453
106 4HY1 19X 0.02186 0.41749 8.07453
107 1QKQ MAN 0.0003453 0.5185 8.4507
108 5KR7 6X9 0.02392 0.41547 8.69565
109 4BG4 ADP 0.01876 0.41079 8.69565
110 5FXD H7Y 0.03327 0.40167 8.69565
111 2BOS GLA GAL 0.0154 0.41589 8.82353
112 2BOS GLA GAL GLC 0.01857 0.40582 8.82353
113 5T7I LAT NAG GAL 0.01586 0.43675 9.03226
114 4YVN EBS 0.003697 0.4726 9.31677
115 4IMO PWZ 0.0386 0.41354 9.31677
116 5DQ8 FLF 0.009787 0.40926 9.31677
117 1SDW IYT 0.03469 0.40712 9.31677
118 4L4V 1VY 0.02794 0.40543 9.31677
119 4EES FMN 0.01312 0.41205 9.56522
120 5DG2 GAL GLC 0.002631 0.47998 9.62963
121 3EW2 BTN 0.009446 0.44034 9.62963
122 3NZ1 3NY 0.02982 0.42021 9.93789
123 2B3B GLC 0.03235 0.41591 9.93789
124 2QX0 PH2 0.01596 0.43613 10.0629
125 5AIG VPR 0.01174 0.43967 10.4
126 1A78 TDG 0.01005 0.44641 10.4478
127 5DXT 5H5 0.02729 0.40002 11.1801
128 1DZK PRZ 0.004772 0.44317 11.465
129 1YFS ALA 0.0149 0.4443 11.8012
130 4Y24 TD2 0.01675 0.42728 12.3377
131 3ZJX BOG 0.01328 0.44466 12.4224
132 3PUR 2HG 0.04997 0.4091 12.4224
133 4CPH LH4 0.0348 0.40379 12.5984
134 1MAI I3P 0.008873 0.44985 12.9771
135 2X34 UQ8 0.00000003635 0.53509 13.6646
136 2Z5Y HRM 0.02012 0.42707 13.6646
137 3OYW TDG 0.01272 0.44233 14.1791
138 1W6O LAT 0.04142 0.41059 14.1791
139 1W6P NDG GAL 0.0275 0.40641 14.1791
140 2X32 OTP 0.000000007405 0.55617 14.2857
141 4KRI 1SH 0.0449 0.41194 14.9068
142 1OF4 BMA BMA BMA BMA BMA 0.04269 0.41547 15.528
143 2PNC CLU 0.004867 0.46792 19.2547
144 1AD4 HH2 0.04007 0.40067 20.4969
145 1TW4 CHD 0.03592 0.40633 24
146 5C5T AKG 0.04983 0.40568 24.2236
147 1P0Z FLC 0.0212 0.43187 24.4275
148 4BXF AKG 0.04007 0.41537 25.4658
149 1Y0G 8PP 0.00000000005694 0.65001 27.9503
150 1WUB OTP 0.00000000114 0.60642 36.646
Pocket No.: 2; Query (leader) PDB : 5IXH; Ligand: OTP; Similar sites found: 39
This union binding pocket(no: 2) in the query (biounit: 5ixh.bio2) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2W3L DRO 0.0497 0.40869 None
2 4QM9 CYS 0.0492 0.40832 None
3 2R5V HHH 0.01411 0.42541 1.86335
4 3WV6 GAL GLC 0.008927 0.41476 1.86335
5 2ZHL NAG GAL GAL NAG 0.03015 0.4085 2.02703
6 2R0H CTO 0.04956 0.40769 3.10559
7 2OO8 RAJ 0.01668 0.40255 3.10559
8 1G1T SIA GAL MAG FUC 0.04115 0.41283 3.18471
9 2WW2 SWA 0.01165 0.42957 3.72671
10 4B1L FRU 0.03126 0.41865 3.72671
11 1U6R ADP 0.0125 0.4174 3.72671
12 5A86 D7E 0.01063 0.44007 4.34783
13 3HQR OGA 0.04014 0.40208 4.34783
14 1QY1 PRZ 0.01309 0.40731 4.96894
15 4AZT LY2 0.04293 0.40392 4.96894
16 1I06 TZL 0.01364 0.43878 5.59006
17 3I4X DST 0.03827 0.4102 5.59006
18 2Y6O 1N1 0.01163 0.40962 5.59006
19 1G42 CP2 0.03366 0.40604 5.59006
20 3PGU OLA 0.04926 0.40075 5.59006
21 4RQL SNE 0.03366 0.417 6.21118
22 4AIA ADK 0.02537 0.41586 6.21118
23 1Z03 OCH 0.0391 0.41356 6.21118
24 3FU7 D2M 0.04534 0.40233 6.21118
25 1NVM OXL 0.02895 0.41082 6.8323
26 2WKQ FMN 0.01587 0.40933 6.8323
27 2GCG DGY 0.005194 0.46598 7.45342
28 2WEI VGG 0.02747 0.4072 7.45342
29 2E27 AB0 0.02679 0.41114 8.40336
30 2ABJ CBC 0.02083 0.40677 9.31677
31 2B4B B33 0.04671 0.40624 9.93789
32 3G08 FEE 0.0029 0.40467 9.93789
33 4JN6 OXL 0.04117 0.40242 9.93789
34 2CJU PHX 0.03625 0.41899 17.6991
35 2CI5 HCS 0.04251 0.41237 19.2547
36 1I7M PUT 0.01645 0.41601 20.8955
37 1I7M CG 0.03806 0.41032 20.8955
38 2GC0 PAN 0.0272 0.40118 24.8447
39 1K12 FUC 0.03248 0.41361 27.2152
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