Receptor
PDB id Resolution Class Description Source Keywords
3O01 1.9 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF THE SALMONELLA TYPE III SECRETION S PROTEIN SIPD IN COMPLEX WITH DEOXYCHOLATE SALMONELLA ENTERICA COILED-COIL BACTERIAL NEEDLE TIP PROTEIN SIPB SIPC PRGIINVASION
Ref.: THE CRYSTAL STRUCTURES OF THE SALMONELLA TYPE III S SYSTEM TIP PROTEIN SIPD IN COMPLEX WITH DEOXYCHOLAT CHENODEOXYCHOLATE. PROTEIN SCI. V. 20 75 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC B:1;
Valid;
none;
submit data
392.572 C24 H40 O4 C[C@H...
NI A:1;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O01 1.9 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF THE SALMONELLA TYPE III SECRETION S PROTEIN SIPD IN COMPLEX WITH DEOXYCHOLATE SALMONELLA ENTERICA COILED-COIL BACTERIAL NEEDLE TIP PROTEIN SIPB SIPC PRGIINVASION
Ref.: THE CRYSTAL STRUCTURES OF THE SALMONELLA TYPE III S SYSTEM TIP PROTEIN SIPD IN COMPLEX WITH DEOXYCHOLAT CHENODEOXYCHOLATE. PROTEIN SCI. V. 20 75 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
3 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
3 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O01; Ligand: DXC; Similar sites found: 113
This union binding pocket(no: 1) in the query (biounit: 3o01.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UGW GSH 0.00009516 0.50993 None
2 1ZEI CRS 0.0005832 0.46937 None
3 5CXI 5TW 0.005642 0.44895 None
4 1UO5 PIH 0.003438 0.42456 None
5 2BHW NEX 0.00503 0.42404 None
6 1DB1 VDX 0.02789 0.40396 1.1583
7 4U0S ADP 0.0003403 0.49234 1.62338
8 3MPI GRA 0.02884 0.45858 1.62338
9 3FWN 6PG 0.04279 0.41131 1.62338
10 1YMT DR9 0.0009914 0.52102 1.62602
11 4LSJ LSJ 0.000724 0.47694 1.93798
12 3AWJ COA 0.002391 0.46864 1.94805
13 3QCJ NX4 0.002652 0.455 1.94805
14 2VAT COA 0.002407 0.44079 1.94805
15 1BZL GCG 0.01175 0.4294 1.94805
16 3EE4 MYR 0.001545 0.42856 1.94805
17 4P6X HCY 0.0009324 0.45892 1.96078
18 4MG9 27K 0.003225 0.45046 1.96078
19 3BQD DAY 0.02273 0.40941 1.96078
20 4TV1 36M 0.00004904 0.40122 1.99203
21 5V3Y 5V8 0.0003529 0.49659 2.0979
22 1AWI PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01049 0.4406 2.17391
23 3EWK FAD 0.01114 0.43558 2.20264
24 1KUK PCA LYS TRP 0.0008638 0.50903 2.46305
25 4IGH FMN 0.03927 0.42284 2.5974
26 4IGH 1EA 0.03927 0.42284 2.5974
27 4IGH ORO 0.03927 0.42284 2.5974
28 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.003313 0.46445 2.63158
29 5V13 JH3 0.0003459 0.51704 2.77778
30 1XZ3 ICF 0.003627 0.41904 2.87356
31 2Q0D ATP 0.001511 0.4877 2.92208
32 4ORM FMN 0.03806 0.44115 2.92208
33 4ORM 2V6 0.03806 0.44115 2.92208
34 4ORM ORO 0.03806 0.44115 2.92208
35 2C0U FAD NBT 0.02469 0.43295 2.92208
36 1KZN CBN 0.008128 0.4139 2.92683
37 3VHZ SOG 0.0005751 0.51866 3.05344
38 3VHZ L2P GLC MAN SGA 0.0006439 0.51866 3.05344
39 1SR7 MOF 0.0002716 0.52524 3.0888
40 2CNT COA 0.03634 0.4132 3.125
41 4QGE 35O 0.00000001683 0.48488 3.24675
42 3G4G D71 0.0008842 0.48342 3.24675
43 4E90 7RG 0.01494 0.41581 3.24675
44 2O5L MNR 0.009465 0.44123 3.26797
45 3WH1 NAG NAG NAG NAG 0.0298 0.4386 3.39806
46 3ZJ0 ACO 0.01236 0.4204 3.39806
47 2EV9 NAP 0.02099 0.40856 3.42205
48 3ZUY TCH 0.003349 0.45454 3.71517
49 4EKQ NPO 0.005784 0.42885 3.74332
50 2RH1 CAU 0.0001296 0.52203 3.8961
51 4ZW3 4S9 0.001098 0.48336 3.8961
52 1ZOA 140 0.03177 0.40377 3.8961
53 2F99 AKV 0.01078 0.45069 3.92157
54 1ATL 0QI 0.001408 0.49974 3.9604
55 1VLH PNS 0.008958 0.41756 4.04624
56 1S8G DAO 0.01229 0.41662 4.13223
57 3BEJ MUF 0.02058 0.41968 4.20168
58 2BIF BOG 0.0001938 0.56246 4.22078
59 1J78 OLA 0.0002821 0.4223 4.22078
60 2APC UDM 0.0348 0.42209 4.22078
61 2YVE MBT 0.008909 0.43729 4.32432
62 1G2N EPH 0.01498 0.44988 4.54545
63 4JGX PLM 0.003747 0.40574 4.65116
64 3NTD COA 0.003259 0.47882 4.87013
65 3NT6 COA 0.004136 0.46083 4.87013
66 3BIY 01K 0.04419 0.41885 4.87013
67 4NAT ADP 0.0004059 0.55147 5
68 4NAT 2W5 0.01532 0.43045 5
69 4HGP KDO 0.01508 0.4256 5
70 1GHE ACO 0.0009431 0.50646 5.08475
71 3M6P BB2 0.001183 0.44597 5.18135
72 4W93 3L9 0.0099 0.42052 5.19481
73 2Q1H AS4 0.0004863 0.4923 5.2
74 2C3Q GTX 0.007541 0.41886 5.26316
75 2I0G I0G 0.0003367 0.56676 5.44747
76 1EM6 CP4 0.003802 0.49631 5.51948
77 3HX3 RET 0.02722 0.40776 5.51948
78 1X0P FAD 0.02878 0.40227 5.59441
79 1OQC FAD 0.005939 0.46723 5.6
80 4ZGM 32M 0.0002657 0.43239 5.7377
81 2YFB SIN 0.002977 0.44387 5.81395
82 3WCA FPS 0.002879 0.45662 5.84416
83 3UYK 0CX 0.02921 0.41968 5.84416
84 1FM9 9CR 0.001903 0.45021 5.88235
85 5G3N X28 0.00588 0.42991 6.29921
86 3JRS A8S 0.0007387 0.49654 6.73077
87 1CMC SAM 0.007823 0.45398 6.73077
88 2Q2Y ADP 0.01281 0.42601 6.81818
89 2Q2Y MKR 0.01238 0.42601 6.81818
90 4KIB SAH 0.01465 0.42288 6.81818
91 2E2R 2OH 0.0001555 0.57216 6.96721
92 2HW2 RFP 0.0001635 0.54374 6.99301
93 5JO1 6LM 0.0007176 0.48277 7.02703
94 5CUQ NSC 0.02103 0.43434 7.11611
95 5C1M OLC 0.0007063 0.48832 8
96 5C1M 4VO 0.0002508 0.48396 8
97 5C1M CLR 0.0004658 0.44666 8
98 3HY9 098 0.001333 0.50356 8.1448
99 1YKI FMN 0.002715 0.47946 8.29493
100 1YKI NFZ 0.003093 0.47946 8.29493
101 3SVJ 4LI 0.00057 0.51571 8.37438
102 3NMV PYV 0.001401 0.44203 8.42697
103 2C43 COA 0.004804 0.41812 8.66873
104 1M48 FRG 0.00004233 0.40366 9.02256
105 3NC9 TR3 0.009622 0.42973 9.41558
106 2JC9 ADN 0.004733 0.41527 10.0649
107 3NBK PNS 0.00001612 0.59425 10.1695
108 3I59 N6R 0.006988 0.43695 10.4418
109 3ZLM ANP 0.01609 0.43133 10.6383
110 1RX0 2MC 0.001268 0.49983 11.039
111 3DWB RDF 0.02189 0.42345 12.3377
112 1N6B DMZ 0.004495 0.42897 14.9351
113 3N7S 3N7 0.00001503 0.4583 20
Feedback