Receptor
PDB id Resolution Class Description Source Keywords
43CA 2.3 Å NON-ENZYME: IMMUNE CRYSTALLOGRAPHIC STRUCTURE OF THE ESTEROLYTIC AND AMIDOLYTIC 43C9 ANTIBODY WITH BOUND P-NITROPHENOL MUS MUSCULUS IMMUNOGLOBULIN CATALYTIC ANTIBODY
Ref.: STRUCTURAL BASIS FOR AMIDE HYDROLYSIS CATALYZED BY THE 43C9 ANTIBODY. J.MOL.BIOL. V. 291 329 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NPO A:921;
C:922;
E:923;
G:924;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd < 1 uM
139.109 C6 H5 N O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
43CA 2.3 Å NON-ENZYME: IMMUNE CRYSTALLOGRAPHIC STRUCTURE OF THE ESTEROLYTIC AND AMIDOLYTIC 43C9 ANTIBODY WITH BOUND P-NITROPHENOL MUS MUSCULUS IMMUNOGLOBULIN CATALYTIC ANTIBODY
Ref.: STRUCTURAL BASIS FOR AMIDE HYDROLYSIS CATALYZED BY THE 43C9 ANTIBODY. J.MOL.BIOL. V. 291 329 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 43CA Kd < 1 uM NPO C6 H5 N O3 c1cc(ccc1[....
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: NPO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NPO 1 1
2 BPN 0.46875 0.8
3 4NB 0.454545 0.8
4 AAN 0.444444 0.736842
5 4NM 0.424242 0.714286
6 PNZ 0.424242 0.657895
7 259 0.424242 0.675676
8 4NS 0.416667 0.659574
9 4NP 0.416667 0.756098
10 NBZ 0.413793 0.806452
11 4NC 0.411765 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 43CA; Ligand: NPO; Similar sites found: 100
This union binding pocket(no: 1) in the query (biounit: 43ca.bio4) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZZS TRP 0.01948 0.45632 None
2 2H6B 3C4 0.04139 0.44901 None
3 1NME 159 0.01701 0.43325 1.76991
4 1YOE RIB 0.01026 0.466 2.5641
5 4M7F BM3 0.01086 0.43449 2.5641
6 1C3M MAN MAN 0.02999 0.42023 2.5641
7 1T26 GBD 0.0255 0.48141 3.4188
8 1T26 NAI 0.0255 0.48141 3.4188
9 2DUA OXL 0.01193 0.4495 4.2735
10 3TA2 AKG 0.02207 0.44479 4.42478
11 4V03 ADP 0.01372 0.41038 4.42478
12 1O6B ADP 0.01481 0.47197 5.30973
13 1P4C FMN 0.02711 0.46811 5.30973
14 4QN7 G39 0.02864 0.4463 5.30973
15 1UQX MMA 0.04588 0.42259 5.30973
16 2X0K PPV 0.03237 0.40785 5.30973
17 3GZ8 APR 0.03139 0.40063 5.30973
18 3OIG NAD 0.009959 0.49051 5.98291
19 2X61 CH 0.01081 0.47329 5.98291
20 4LTN NAI 0.02214 0.46323 5.98291
21 4LTN FMN 0.0196 0.46323 5.98291
22 3OIG IMJ 0.0248 0.4483 5.98291
23 3GD8 BOG 0.005223 0.43779 5.98291
24 4RZ3 ADP 0.009289 0.4239 5.98291
25 4MWV BCZ 0.0189 0.45816 6.19469
26 1QCA FUA 0.04168 0.45666 6.19469
27 2HMT NAI 0.04606 0.44321 6.19469
28 1SAY PYR 0.01256 0.50754 6.83761
29 4KCF AKM 0.03355 0.45216 6.83761
30 5J1J ANP 0.02105 0.41162 7.07965
31 1R0X ATP 0.03041 0.44239 7.69231
32 1ZFJ IMP 0.04663 0.44037 7.9646
33 3I8T LBT 0.007589 0.4433 8.53659
34 1BDB NAD 0.01917 0.47883 8.54701
35 3HPF GAE 0.03065 0.44461 8.54701
36 1FA2 DOM 0.04098 0.43081 8.54701
37 3QVL 5HY 0.01455 0.4773 8.57143
38 4AP9 1PS 0.004673 0.47304 8.84956
39 3UXL CFI 0.03099 0.44958 8.84956
40 2CCV A2G 0.03098 0.43376 8.91089
41 1DXY COI 0.01703 0.44751 9.40171
42 3M0J OAF 0.03348 0.43755 9.40171
43 2ZI8 SDT 0.03386 0.43521 9.40171
44 3BFV ADP 0.008263 0.41696 9.40171
45 3KJI ADP 0.01627 0.4086 9.40171
46 1W55 C 0.01917 0.46735 9.73451
47 1Z34 2FD 0.02392 0.46335 9.73451
48 2Q1A 2KT 0.01282 0.45103 9.73451
49 4IVG ANP 0.04456 0.44671 9.73451
50 1W55 GPP 0.0189 0.43021 9.73451
51 1JOT GAL A2G 0.003272 0.46882 10
52 2W8Q SIN 0.01135 0.44992 10.2564
53 4P87 4NP 0.02365 0.4424 10.2564
54 3ZQ6 ADP ALF 0.04256 0.40039 10.2564
55 4G1V FAD 0.02084 0.4878 10.6195
56 4QN6 LNV 0.03975 0.43867 11.1111
57 2PJL 047 0.03618 0.43657 11.1111
58 1DRV A3D 0.003493 0.51124 11.5044
59 1K97 ASP 0.01768 0.48646 11.5044
60 1K97 CIR 0.01768 0.48646 11.5044
61 2R7K ACP 0.03837 0.46985 11.5044
62 2R7K AMZ 0.03837 0.46985 11.5044
63 4N02 FNR 0.03796 0.45168 11.5044
64 2P2V CSF 0.04889 0.44232 11.5044
65 1JQ5 NAD 0.01645 0.50237 11.9658
66 2RHW C0E 0.009447 0.49426 11.9658
67 2NZ2 CIR 0.04264 0.42648 11.9658
68 4HZX G39 0.01434 0.4676 12.8205
69 2BGM NAJ 0.03254 0.45797 12.8205
70 2BGM MAX 0.0461 0.42204 12.8205
71 2RDT FMN 0.006673 0.49905 13.2743
72 2RDT 2RD 0.0103 0.49328 13.2743
73 1X1T NAD 0.02532 0.47125 13.6752
74 1G6O ADP 0.01026 0.48683 14.1593
75 3K37 BCZ 0.03274 0.46636 14.5299
76 1N6B DMZ 0.01701 0.46067 14.5299
77 2GGH NLQ 0.03488 0.44139 14.5299
78 1VCO GLN 0.03564 0.43151 14.5299
79 3DJL FAD 0.00257 0.53815 15.0442
80 3RO7 TDR 0.02042 0.48744 15.0442
81 1WVC CTP 0.03492 0.46834 15.0442
82 3Q3C NAD 0.03218 0.45383 15.3846
83 4EKV BTN 0.04073 0.43416 15.9292
84 4LBP 1WG 0.02538 0.44292 16
85 3FPZ AHZ 0.02793 0.47022 16.2393
86 3CKZ ZMR 0.03723 0.445 17.094
87 1RP0 AHZ 0.0223 0.47403 17.9487
88 4U36 TNR 0.006308 0.47299 18.8034
89 1OMZ UD2 0.03399 0.44872 18.8034
90 3CH5 GDP 0.04798 0.42849 19.2308
91 4AF0 IMP 0.04246 0.44612 19.469
92 4AF0 MOA 0.01761 0.44523 19.469
93 3CL7 HYN 0.002421 0.49494 20.354
94 2JEN GLC GLC BGC XYS BGC XYS 0.0279 0.47012 20.5128
95 1WL4 COA 0.01745 0.46619 20.5128
96 1OFH ADP 0.0392 0.45348 23.0089
97 2G30 ALA ALA PHE 0.0002337 0.49549 23.0769
98 1EXB NDP 0.02479 0.4724 23.0769
99 1LTH NAD 0.02651 0.46132 23.8938
100 2FWP CIT 0.04598 0.42978 28.2051
Pocket No.: 2; Query (leader) PDB : 43CA; Ligand: NPO; Similar sites found: 37
This union binding pocket(no: 2) in the query (biounit: 43ca.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2C1Q BTN 0.02429 0.45425 None
2 4CO3 ATP 0.04266 0.43998 None
3 3ZZL TRP 0.04377 0.43852 None
4 1I2B USQ 0.01927 0.49662 3.4188
5 1I2B UPG 0.01927 0.49662 3.4188
6 1I2B NAD 0.01927 0.49662 3.4188
7 1MVQ MMA 0.01065 0.46775 4.42478
8 3GD8 GOL 0.04955 0.42094 5.98291
9 2YYJ FAD 0.0266 0.47523 6.19469
10 2YYJ 4HP 0.0266 0.47523 6.19469
11 1XP8 AGS 0.03297 0.45034 6.19469
12 4CMF PXG 0.04623 0.44484 6.19469
13 3T1A 5MA 0.01772 0.41122 6.19469
14 4KCF FMN 0.0271 0.44828 6.83761
15 3CXO 1N5 0.01765 0.4542 7.07965
16 2QS8 MET 0.04309 0.42484 7.07965
17 3VOZ 04A 0.03488 0.41907 7.07965
18 3O03 NAP 0.04792 0.44709 7.69231
19 1JA9 NDP 0.02119 0.47642 7.9646
20 1JA9 PYQ 0.01984 0.44781 7.9646
21 4QDF 30Q 0.0488 0.42329 7.9646
22 2GJ3 FAD 0.02551 0.47422 8.84956
23 4KS1 2H8 0.03697 0.44667 8.84956
24 3NJQ NJQ 0.01241 0.45865 9.40171
25 1EDO NAP 0.04517 0.45376 10.2564
26 3SUC ATP 0.03128 0.44653 10.2564
27 4CML 52N 0.02776 0.43832 10.2564
28 1ZK4 NAP 0.01684 0.48648 11.1111
29 1ZK4 AC0 0.01684 0.48648 11.1111
30 1YBH P22 0.03935 0.43276 12.8205
31 2JE7 XMM 0.009587 0.46508 14.1593
32 3FSJ D7K 0.04397 0.45521 14.5299
33 3PAK MAN 0.03917 0.41509 16.8142
34 2JEN GLC GLC XYS XYS 0.02174 0.46095 20.5128
35 1LTH FBP 0.02366 0.4168 23.8938
36 5E9X 5LA 0.03394 0.41219 30.0885
37 4GQB 0XU 0.01048 0.48657 31.8182
Pocket No.: 3; Query (leader) PDB : 43CA; Ligand: NPO; Similar sites found: 14
This union binding pocket(no: 3) in the query (biounit: 43ca.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A5W GUO 0.03562 0.41581 5.30973
2 2X61 NGA GAL SIA 0.0242 0.46316 5.98291
3 3C2O NTM 0.04711 0.45968 6.19469
4 2W24 LYS 0.01124 0.45916 7.07965
5 3Q2I HP7 0.04332 0.45007 7.07965
6 2TOH HBI 0.04807 0.4178 7.07965
7 3MMR ABH 0.03455 0.45237 8.84956
8 4LCQ URQ 0.0188 0.44638 9.40171
9 2VDF OCT 0.0215 0.41031 11.5044
10 2NLI LAC 0.03288 0.45626 11.9658
11 2NLI FMN 0.03136 0.45626 11.9658
12 1NVU GTP 0.01605 0.47266 15.0442
13 1NVV GNP 0.04983 0.44259 15.0442
14 1LO8 4CA 0.01426 0.47981 20.354
Pocket No.: 4; Query (leader) PDB : 43CA; Ligand: NPO; Similar sites found: 12
This union binding pocket(no: 4) in the query (biounit: 43ca.bio3) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PN6 GLN 0.04766 0.45485 2.5641
2 1NPL MAN 0.01106 0.42794 2.75229
3 1ION ADP 0.02118 0.40052 5.98291
4 3MB5 SAM 0.01135 0.48264 7.69231
5 2P8B NSK 0.04634 0.46752 10.2564
6 4FR3 LYS ARG ARG LYS SEP VAL 0.00883 0.50151 11.5044
7 1GR0 NAD 0.02106 0.47795 11.9658
8 1Q3Q ANP 0.01729 0.47496 12.3894
9 1GSA ADP 0.02398 0.4603 13.2743
10 4JP3 CIT 0.04975 0.42985 14.5299
11 1I9G SAM 0.01189 0.47835 17.6991
12 1IZC PYR 0.03419 0.42496 17.9487
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