Receptor
PDB id Resolution Class Description Source Keywords
1I06 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF MOUSE MAJOR URINARY PROTEIN (MUP-I) COMPLEXED WITH SEC-BUTYL-THIAZOLINE MUS MUSCULUS LIPOCALIN BETA-BARREL PHEROMONE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF PHEROMONE BINDING TO MOUSE MAJOR URINARY PROTEIN (MUP-I) PROTEIN SCI. V. 10 997 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:401;
A:402;
A:403;
A:404;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
TZL A:405;
Valid;
none;
submit data
141.234 C7 H11 N S CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I06 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF MOUSE MAJOR URINARY PROTEIN (MUP-I) COMPLEXED WITH SEC-BUTYL-THIAZOLINE MUS MUSCULUS LIPOCALIN BETA-BARREL PHEROMONE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF PHEROMONE BINDING TO MOUSE MAJOR URINARY PROTEIN (MUP-I) PROTEIN SCI. V. 10 997 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1I06 - TZL C7 H11 N S CC[C@@H](C....
2 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1ZNH - OC9 C8 H18 O CCCCCCCCO
2 1JV4 - TZL C7 H11 N S CC[C@@H](C....
3 1ZNE - HE2 C6 H14 O CCCCCCO
4 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
5 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
6 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
7 1ZND - PE9 C5 H12 O CCCCCO
8 1ZNG - HE4 C7 H16 O CCCCCCCO
9 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
10 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
11 1MUP - TZL C7 H11 N S CC[C@@H](C....
12 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
13 3KFG - HTX C7 H14 O CCCCCC(=O)....
14 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
15 3KFF - XBT C7 H13 N S CC[C@@H](C....
16 3KFH - 2EH C8 H18 O CCCC[C@H](....
17 1I06 - TZL C7 H11 N S CC[C@@H](C....
18 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 2HLV - LIK C12 H20 O2 CCCCC(=C)C....
2 1ZNH - OC9 C8 H18 O CCCCCCCCO
3 1JV4 - TZL C7 H11 N S CC[C@@H](C....
4 1ZNE - HE2 C6 H14 O CCCCCCO
5 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
6 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
7 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
8 1ZND - PE9 C5 H12 O CCCCCO
9 1ZNG - HE4 C7 H16 O CCCCCCCO
10 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
11 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
12 1MUP - TZL C7 H11 N S CC[C@@H](C....
13 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
14 3KFG - HTX C7 H14 O CCCCCC(=O)....
15 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
16 3KFF - XBT C7 H13 N S CC[C@@H](C....
17 3KFH - 2EH C8 H18 O CCCC[C@H](....
18 1I06 - TZL C7 H11 N S CC[C@@H](C....
19 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TZL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TZL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I06; Ligand: TZL; Similar sites found: 107
This union binding pocket(no: 1) in the query (biounit: 1i06.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.0003953 0.47588 None
2 4K55 H6P 0.00393 0.4456 None
3 4WVW SLT 0.0122 0.411 None
4 1LRI CLR 0.02526 0.40673 None
5 2A4W BLM 0.03352 0.40564 None
6 4QTB 38Z 0.01341 0.42681 1.66667
7 3SRV S19 0.01574 0.40703 1.66667
8 4PSB GA3 0.0009376 0.49493 1.93548
9 1JIF CU BLM 0.03444 0.40107 2.45902
10 5MY8 RXZ 0.009012 0.43164 2.77778
11 5FBN 5WF 0.02216 0.42115 2.77778
12 3BXO UPP 0.01204 0.41292 2.77778
13 2DIO EOD 0.01804 0.40199 2.77778
14 3MHA Z69 0.03819 0.40135 2.77778
15 3NX2 FER 0.008064 0.40354 2.97619
16 3BRN SRO 0.01238 0.40272 3.18471
17 4RFR RHN 0.00658 0.43017 3.33333
18 1GQG DCD 0.009097 0.42826 3.33333
19 3G5D 1N1 0.04291 0.42063 3.33333
20 5UIU 8CG 0.02289 0.41574 3.33333
21 2QZ3 XYP XYP XYP 0.02407 0.40474 3.33333
22 5W0N UPU 0.01192 0.40129 3.33333
23 2ARC ARA 0.003007 0.43327 3.65854
24 4K6B GLU 0.01127 0.40248 3.72671
25 5IH9 6BF 0.03645 0.41045 3.88889
26 1Q23 FUA 0.01784 0.40981 3.88889
27 5INJ 6C7 0.0056 0.40822 3.88889
28 1LN1 DLP 0.03668 0.40819 3.88889
29 1CM8 ANP 0.01835 0.40366 3.88889
30 5X7Q GLC GLC GLC BGC 0.02581 0.40317 3.88889
31 4K33 ACP 0.02394 0.40151 3.88889
32 1SWG BTN 0.007687 0.42673 3.90625
33 4A4X JUP 0.005619 0.44387 4.44444
34 5EFQ ADP 0.008572 0.42238 4.44444
35 3RI1 3RH 0.015 0.4215 4.44444
36 1YKD CMP 0.01132 0.41626 4.44444
37 4IJP 1EH 0.0153 0.41324 4.44444
38 4S00 AKR 0.006766 0.40832 4.44444
39 5A6N U7E 0.01904 0.40661 4.44444
40 5ML3 DL3 0.0174 0.43002 4.69799
41 2WCJ M21 0.01403 0.41851 4.96454
42 3RGA LSB 0.003069 0.4428 5
43 3T7V MD0 0.002858 0.43142 5
44 3DAK ANP 0.008686 0.41792 5
45 3G08 FEE 0.01629 0.44451 5.55556
46 3KDJ A8S 0.00441 0.43901 5.55556
47 5CEO 50D 0.005317 0.43289 5.55556
48 3AVR OGA 0.004537 0.42502 5.55556
49 3IES M24 0.02467 0.41969 5.55556
50 1ZOA 140 0.03495 0.41246 5.55556
51 3JRS A8S 0.01584 0.4069 5.55556
52 3AVS OGA 0.01178 0.40421 5.55556
53 1PHK ATP 0.02497 0.40056 5.55556
54 5IXH OTP 0.01364 0.43878 5.59006
55 1FDQ HXA 0.01248 0.42425 6.11111
56 4F9C 0SX 0.01374 0.41002 6.25
57 5AIG VPR 0.007951 0.40282 6.4
58 5JNN 6LM 0.00492 0.44374 6.66667
59 5LI1 ANP 0.007847 0.42989 6.66667
60 4B1L FRU 0.008133 0.4084 6.66667
61 2VBF TPP 0.04201 0.40159 6.66667
62 4GGZ BTN 0.005581 0.40536 6.95652
63 5FUE UV4 0.02025 0.40341 7.22222
64 4QYN RTL 0.03027 0.40112 7.5188
65 2Z6D FMN 0.01511 0.41175 7.69231
66 4NNB OAA 0.01749 0.42558 7.77778
67 5TO8 7FM 0.02484 0.42257 7.77778
68 3OJI PYV 0.01547 0.413 7.77778
69 4P6X HCY 0.018 0.40961 7.77778
70 4ZSI GLP 0.02086 0.40084 7.77778
71 4MA6 28E 0.01094 0.40311 8.28025
72 4V24 GYR 0.01905 0.41462 8.33333
73 2Y6O 1N1 0.02105 0.40777 8.33333
74 4K3H 1OM 0.02183 0.40529 8.47458
75 4REI 3MV 0.007692 0.41204 8.60927
76 2YG2 S1P 0.0008633 0.48105 8.72093
77 2YG2 FLC 0.006693 0.4399 8.72093
78 4Q0L V14 0.008225 0.4352 8.74525
79 4R38 RBF 0.02698 0.40054 9.28571
80 4OMJ 2TX 0.04034 0.40594 9.44444
81 4Q0K GA3 0.01723 0.40299 9.87654
82 1ZDT PEF 0.01288 0.42638 10
83 2CM4 RCL 0.01337 0.41796 10
84 5UAV TFB 0.03862 0.41009 10
85 4QJR PIZ 0.02584 0.40904 10
86 5UAV NDP 0.04255 0.40677 10
87 1Y0G 8PP 0.009108 0.45031 10.5556
88 3DLS ADP 0.01922 0.40061 10.5556
89 1YMT DR9 0.01246 0.42851 11.1111
90 4MLO PAM 0.00471 0.43122 12.2222
91 1ZHX HC3 0.03687 0.40086 12.2222
92 3MTX PGT 0.01594 0.42657 13.245
93 5DQ8 FLF 0.02406 0.40784 13.8889
94 3E8T UQ8 0.03967 0.42326 14.4444
95 1OBD ATP 0.01688 0.40129 14.4444
96 5A5W GUO 0.02116 0.4283 15
97 4WN5 MVC 0.02554 0.40498 15.6522
98 1TKB N1T 0.0198 0.42488 16.1111
99 4XIZ LPP 0.01346 0.4317 17.0588
100 4XCB AKG 0.005961 0.41593 25.5556
101 5EPQ OLA 0.008959 0.41939 31.7073
102 2OVD DAO 0.01197 0.40333 34.4444
103 5K2M ADP 0.02639 0.40574 35.8491
104 1EPB REA 0.001131 0.40786 38.4146
105 3SAO NKN 0.01602 0.40011 38.75
106 4IAW LIZ 0.00769 0.40601 40.5556
107 1DZK PRZ 0.00000000009918 0.6672 47.7707
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