Receptor
PDB id Resolution Class Description Source Keywords
2CJU 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF THE TEPC15-VK45.1 ANTI-2-PHENYL-5- OXAZOLONE NQ16-113.8 SCFV IN COMPLEX WITH PHOXGABA MUS MUSCULUS SCFV ANTIBODY IMMUNOGLOBULIN 2-PHENYL-5-OXAZOLONE IMMUNOGLOBULIN DOMAIN IMMUNE SYSTEM
Ref.: STRUCTURAL BASIS OF AFFINITY MATURATION OF THE TEPC15/V(KAPPA)45.1 ANTI-2-PHENYL-5-OXAZOLONE ANTIBODIES. J.MOL.BIOL. V. 359 1161 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHX H:1114;
Valid;
none;
submit data
274.272 C14 H14 N2 O4 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CJU 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF THE TEPC15-VK45.1 ANTI-2-PHENYL-5- OXAZOLONE NQ16-113.8 SCFV IN COMPLEX WITH PHOXGABA MUS MUSCULUS SCFV ANTIBODY IMMUNOGLOBULIN 2-PHENYL-5-OXAZOLONE IMMUNOGLOBULIN DOMAIN IMMUNE SYSTEM
Ref.: STRUCTURAL BASIS OF AFFINITY MATURATION OF THE TEPC15/V(KAPPA)45.1 ANTI-2-PHENYL-5-OXAZOLONE ANTIBODIES. J.MOL.BIOL. V. 359 1161 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 2CJU - PHX C14 H14 N2 O4 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 65 families.
1 2BFV - STG C24 H32 O9 C[C@]12CC[....
2 1BFV Ka ~ 10000000 M^-1 STG C24 H32 O9 C[C@]12CC[....
3 1CFV Ka ~ 100000000 M^-1 E3G C24 H30 O8 C[C@]12CC[....
4 2CJU - PHX C14 H14 N2 O4 c1ccc(cc1)....
5 1WZ1 - DNS C18 H25 N3 O4 S CN(C)c1ccc....
6 43CA Kd < 1 uM NPO C6 H5 N O3 c1cc(ccc1[....
7 3DUS - KDO C8 H14 O8 C1[C@H]([C....
8 3DUR - KDO C8 H14 O8 C1[C@H]([C....
9 3DV4 - KDO C8 H14 O8 C1[C@H]([C....
10 3DUU - KDO C8 H14 O8 C1[C@H]([C....
11 3DV6 - KDO C8 H14 O8 C1[C@H]([C....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 2BFV - STG C24 H32 O9 C[C@]12CC[....
2 1BFV Ka ~ 10000000 M^-1 STG C24 H32 O9 C[C@]12CC[....
3 1CFV Ka ~ 100000000 M^-1 E3G C24 H30 O8 C[C@]12CC[....
4 2CJU - PHX C14 H14 N2 O4 c1ccc(cc1)....
5 1WZ1 - DNS C18 H25 N3 O4 S CN(C)c1ccc....
6 43CA Kd < 1 uM NPO C6 H5 N O3 c1cc(ccc1[....
7 3DUS - KDO C8 H14 O8 C1[C@H]([C....
8 3DUR - KDO C8 H14 O8 C1[C@H]([C....
9 3DV6 - KDO C8 H14 O8 C1[C@H]([C....
10 1DL7 Kd = 0.32 uM NCH C11 H18 N2 O6 P C[N+](C)(C....
11 2E27 Ka = 2220000000 M^-1 AB0 C16 H24 O8 COCO[C@H]1....
12 1OAR Kd = 40 nM AZN C14 H8 O7 S c1ccc2c(c1....
13 2BJM Ka < 100000 M^-1 ANF C14 H10 O c1ccc2c(c1....
14 1A6V - NPC C14 H17 N2 O6 c1cc(c(cc1....
15 3T0X - DIW C26 H29 N2 O3 S CC1(c2cccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PHX 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CJU; Ligand: PHX; Similar sites found: 154
This union binding pocket(no: 1) in the query (biounit: 2cju.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GS9 ARG 0.005903 0.43042 None
2 4USI ATP 0.007314 0.43709 1.76991
3 3NZ1 3NY 0.00686 0.40522 1.76991
4 3KYF 5GP 5GP 0.002265 0.45017 2.65487
5 2RDK MAN MAN 0.009403 0.40131 2.75229
6 3I3X U22 0.04377 0.40463 3.30579
7 1PQ7 ARG 0.004183 0.43318 3.53982
8 3TAO PGH 0.01494 0.40135 3.53982
9 4NE2 ADP 0.04092 0.40441 4.13223
10 3MB5 SAM 0.03272 0.4039 4.13223
11 1EE0 CAA 0.03987 0.40074 4.13223
12 2QHS OCA 0.00443 0.42449 4.42478
13 2QHV OC9 0.00401 0.4242 4.42478
14 4X8O AP5 0.03239 0.41528 4.42478
15 1ME8 RVP 0.002377 0.47251 4.95868
16 1PVN MZP 0.00473 0.45751 4.95868
17 1UTJ ABN 0.004186 0.44124 4.95868
18 4L3L 5FI 0.01851 0.42369 4.95868
19 1F8G NAD 0.01575 0.41321 4.95868
20 5TVF CGQ 0.01219 0.40803 4.95868
21 5LMK 6ZK 0.02124 0.40484 4.95868
22 3FIU AMP 0.01514 0.4021 4.95868
23 1F52 ADP 0.007913 0.42206 5.30973
24 4H2D FMN 0.02215 0.40147 5.30973
25 4RT1 C2E 0.001028 0.47582 5.35714
26 4ONQ SFG 0.01199 0.42111 5.78512
27 2D3M COA 0.0122 0.42065 5.78512
28 1V2X SAM 0.01492 0.41703 5.78512
29 2H21 SAM 0.01667 0.41217 5.78512
30 2AJ4 GLA 0.009324 0.41069 5.78512
31 1L1E SAH 0.01817 0.40811 5.78512
32 3RZ3 U94 0.02283 0.40162 5.78512
33 2J9D ADP 0.003695 0.44424 5.88235
34 2J9D AMP 0.005114 0.43985 5.88235
35 2J9C ATP 0.01297 0.42935 5.88235
36 5XLY C2E 0.002782 0.45361 6.19469
37 3LKJ LKJ 0.01325 0.43889 6.19469
38 1UYY BGC BGC 0.002895 0.43685 6.19469
39 3NKS ACJ 0.006668 0.42773 6.19469
40 3LL5 ADP 0.03103 0.41374 6.19469
41 3LL5 IPE 0.02854 0.41374 6.19469
42 3FYS PLM 0.02181 0.41076 6.19469
43 3MTX PGT 0.03863 0.40921 6.19469
44 1J17 ZEN 0.004086 0.43851 6.61157
45 3EFS BTN 0.00787 0.42517 6.61157
46 5MST FUM 0.02487 0.41551 6.61157
47 1P1C SAH 0.01833 0.41406 6.61157
48 4AGQ P96 0.02032 0.41044 6.61157
49 5MST AMP 0.02958 0.40542 6.61157
50 1RQ2 CIT 0.03675 0.40155 6.61157
51 2PA4 UPG 0.0412 0.40146 6.61157
52 1WUU ANP 0.03802 0.40122 6.61157
53 1XCL SAH 0.04733 0.40055 6.61157
54 5MW4 5JU 0.004485 0.46426 7.07965
55 3UTU 1TS 0.006107 0.44932 7.07965
56 1SL3 170 0.003678 0.44916 7.07965
57 3LF0 ATP 0.004397 0.44257 7.07965
58 1EB1 ZAL PRO MMO 0.008433 0.43599 7.07965
59 2I7N ACO 0.008992 0.42937 7.07965
60 2ANM CDO 0.01902 0.41857 7.07965
61 3TKA SAM 0.01508 0.41839 7.07965
62 2Z9C FMN 0.01628 0.41133 7.07965
63 1D3D BZT 0.01502 0.41052 7.07965
64 1D9I 00P 0.01968 0.4101 7.07965
65 1EZ0 NAP 0.03507 0.40854 7.07965
66 2ANK N12 0.02364 0.40732 7.07965
67 5JFL NAD 0.03288 0.40512 7.07965
68 2EW5 Y12 0.02428 0.40128 7.07965
69 4IEN GDP 0.00717 0.43432 7.43802
70 4UP3 FAD 0.02609 0.4169 7.43802
71 2BNF UTP 0.02723 0.40949 7.43802
72 4O97 NTX 0.008191 0.43371 7.9646
73 2XGT NSS 0.02105 0.41426 7.9646
74 2WCJ M21 0.0183 0.41001 7.9646
75 5L9O GOP 0.01592 0.40916 7.9646
76 4B9E FAH 0.02367 0.40847 7.9646
77 4DQ2 BTX 0.01084 0.43257 8.26446
78 2BNE U5P 0.03115 0.40064 8.26446
79 1V3S ATP 0.008398 0.43161 8.62069
80 5FLJ QUE 0.01222 0.42264 8.84956
81 2QIA U20 0.03804 0.41526 8.84956
82 5XDT MB3 0.03598 0.41056 8.84956
83 4CFP NAG AMU NAG AMV 0.01951 0.41231 9.09091
84 2NVA PL2 0.02458 0.40481 9.09091
85 5WB6 9ZM 0.007132 0.43421 9.73451
86 1NFU RRP 0.005252 0.42637 9.73451
87 5Q0F 9FA 0.00857 0.42604 9.73451
88 2VH6 GSV 0.01249 0.41776 9.73451
89 4UBT 3G6 0.009918 0.41647 9.73451
90 4GID 0GH 0.02659 0.45345 9.91736
91 5UKL SIX 0.02536 0.41549 9.91736
92 1LSH PLD 0.022 0.42155 10.0313
93 5FUI APY 0.0001709 0.43717 10.6195
94 2WLG SOP 0.02032 0.43704 10.6195
95 2QZ3 XYP XYP XYP 0.0115 0.42413 10.6195
96 4TWP AXI 0.04423 0.4201 10.6195
97 3DZ6 M8E 0.0003044 0.51204 10.7438
98 1I7M CG 0.001274 0.46169 10.7438
99 3NCQ ATP 0.006182 0.44034 10.7438
100 5J8O 6GZ 0.01156 0.41464 10.7438
101 5CEO 50D 0.02016 0.40612 10.7438
102 5N2D 8J8 0.0262 0.40027 10.7438
103 2I6A 5I5 0.004007 0.44459 11.5044
104 2I8T GDD 0.009084 0.42894 11.5044
105 3LZW FAD 0.03284 0.41733 11.5044
106 2PFC PLM 0.01121 0.41443 11.5044
107 1RYA GDP 0.02157 0.41114 11.5044
108 4CS4 ANP 0.0413 0.40882 11.5044
109 3FMI KAP 0.007956 0.42541 11.5702
110 1H82 GZZ 0.04632 0.41193 11.5702
111 3S1S SAH 0.02718 0.40657 11.5702
112 2GMH UQ5 0.03686 0.40264 11.5702
113 3L9R L9Q 0.02998 0.41974 12.2449
114 3L9R L9R 0.04912 0.40641 12.2449
115 2GJ8 ALF GDP 0.01571 0.41912 12.3894
116 1VPV PLM 0.01956 0.41898 12.3894
117 4RIF 3R2 0.02002 0.41223 12.3894
118 3E85 BSU 0.03635 0.41216 12.3894
119 2A8X FAD 0.01368 0.44553 12.3967
120 2RCU BUJ 0.04576 0.41812 12.3967
121 4M52 FAD 0.008352 0.46282 13.2231
122 2P8O BVA 0.01715 0.40949 13.4021
123 4XTX 590 0.01905 0.40979 14.0496
124 3ACL 3F1 0.007299 0.43077 14.1593
125 2X4Z X4Z 0.04709 0.40054 14.876
126 3TEG DAH 0.01673 0.40435 15.0442
127 2P3T 993 0.01013 0.42031 15.3846
128 2RDE C2E 0.002676 0.44915 15.7025
129 3KYG 5GP 5GP 0.004225 0.44749 15.7025
130 1TT8 PHB 0.0195 0.42033 15.7025
131 4RYV ZEA 0.01383 0.40707 15.7025
132 4B0T ADP 0.01534 0.42163 15.9292
133 5HR5 ADP 0.02216 0.4032 15.9292
134 4DHY GLC 0.04199 0.40171 15.9292
135 1HXD BTN 0.007406 0.41964 16.5289
136 4HWT 1B2 0.02737 0.40059 16.5289
137 4J7H TLO 0.01719 0.41668 16.8142
138 4J7H TRH 0.01926 0.40217 16.8142
139 5TVA COA 0.01847 0.40558 17.3554
140 3VC1 GST 0.04798 0.40318 17.3554
141 1WPY BTN 0.003803 0.44667 17.6991
142 5L2R MLA 0.003833 0.42059 17.6991
143 5IXH OTP 0.03625 0.41899 17.6991
144 2W5P CL8 0.007336 0.41331 19.0083
145 5MSD BEZ 0.02199 0.41233 20.6612
146 4L2I NAD 0.0229 0.4333 23.1405
147 4L2I FAD 0.01659 0.4333 23.1405
148 1K6M AGS 0.02476 0.4051 23.1405
149 2DXU BT5 0.01231 0.43203 23.8938
150 1OSS BEN 0.004037 0.42501 24.7934
151 4BTI 7R9 0.02271 0.4057 25
152 1OXV ANP 0.01491 0.40173 35.5372
153 2EC9 24X 0.004155 0.44498 36
154 3HUJ AGH 0.04332 0.41844 43.8017
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