Receptor
PDB id Resolution Class Description Source Keywords
3ACL 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN PIRIN IN COMPLEX WITH TRIPHENYL C HOMO SAPIENS CUPIN INHIBITOR COMPLEX IRON METAL BINDING PROTEIN
Ref.: A SMALL-MOLECULE INHIBITOR SHOWS THAT PIRIN REGULAT MIGRATION OF MELANOMA CELLS NAT.CHEM.BIOL. V. 6 667 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3F1 A:302;
Valid;
none;
Kd = 0.6 uM
399.526 C21 H21 N O3 S2 Cc1cc...
FE2 A:301;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ACL 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN PIRIN IN COMPLEX WITH TRIPHENYL C HOMO SAPIENS CUPIN INHIBITOR COMPLEX IRON METAL BINDING PROTEIN
Ref.: A SMALL-MOLECULE INHIBITOR SHOWS THAT PIRIN REGULAT MIGRATION OF MELANOMA CELLS NAT.CHEM.BIOL. V. 6 667 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 Cc1ccc(cc1....
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 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 Cc1ccc(cc1....
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 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3F1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3F1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ACL; Ligand: 3F1; Similar sites found: 126
This union binding pocket(no: 1) in the query (biounit: 3acl.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CS4 AXZ 0.00403 0.44869 1.45985
2 4CS4 ANP 0.00375 0.44412 1.45985
3 5A3T MMK 0.001959 0.44893 1.68919
4 2RKV ZBA 0.009305 0.42396 1.68919
5 3WV6 GAL BGC 0.007292 0.41798 1.68919
6 2OVW CBI 0.01121 0.41447 1.68919
7 1GQG DCD 0.008386 0.40899 1.68919
8 3RDO BTN 0.006617 0.40814 1.96078
9 3LVW GSH 0.002014 0.45483 2.02703
10 4BVA T3 0.003808 0.44488 2.02703
11 4CFT H4B 0.02349 0.40478 2.0316
12 1S4M LUM 0.01095 0.40967 2.04778
13 4L3L 5FI 0.0124 0.40982 2.36486
14 3EFS BTN 0.001031 0.44458 2.57511
15 1Y0G 8PP 0.02258 0.41001 2.6178
16 3NZ1 3NY 0.0009915 0.4744 2.68199
17 2WA4 069 0.0003661 0.47063 2.7027
18 1Y42 TYR 0.001739 0.45519 2.7027
19 3P3N AKG 0.002356 0.44893 2.7027
20 2Y0I AKG 0.003159 0.44409 2.7027
21 2XUM OGA 0.003192 0.44149 2.7027
22 4KBA 1QM 0.002938 0.43837 2.7027
23 2J3M PRI 0.003465 0.42825 2.7027
24 4B7E OGA 0.007034 0.42574 2.7027
25 3T1A 5MA 0.007736 0.40527 2.7027
26 2J3M ATP 0.01031 0.40486 2.7027
27 3ZJX BOG 0.02227 0.40091 2.76817
28 1OFL NGK GCD 0.006196 0.42412 2.9106
29 2XVD AS6 0.0175 0.40148 2.98013
30 5JSP DQY 0.02211 0.40286 2.98507
31 4OYA 1VE 0.01268 0.43612 3.04054
32 1GP6 SIN 0.004428 0.42498 3.04054
33 1GP6 QUE 0.004783 0.42498 3.04054
34 4DQ2 BTX 0.0004912 0.47571 3.04878
35 4GKY MAN 0.007911 0.42635 3.06513
36 4DSU BZI 0.00008057 0.42355 3.1746
37 5HV0 AKG 0.00433 0.40775 3.22581
38 3AGC RCC 0.00318 0.43473 3.26087
39 1ULE GLA GAL NAG 0.002425 0.4502 3.33333
40 5KJW 53C 0.0001827 0.51032 3.37838
41 3OV6 MK0 0.002738 0.44208 3.37838
42 4GCZ FMN 0.008363 0.40374 3.37838
43 2BQP GLC 0.02208 0.40546 3.4188
44 5VAD PRO 0.007731 0.40507 3.71622
45 2QZ3 XYP XYP XYP 0.01032 0.40318 3.78378
46 1KGI T4A 0.001189 0.44958 3.93701
47 4WOE ADP 0.001343 0.46426 4.05405
48 1GPM AMP 0.01004 0.41875 4.05405
49 1VPV PLM 0.01548 0.40265 4.05405
50 4WVW SLT 0.009369 0.41357 4.16667
51 1QKQ MAN 0.000452 0.46694 4.22535
52 4MOB ADP 0.001509 0.46248 4.39189
53 3E9I XAH 0.004429 0.43088 4.39189
54 2CYC TYR 0.01087 0.41875 4.39189
55 5H9P TD2 0.01819 0.40385 4.43038
56 4OCT AKG 0.005287 0.42117 4.5045
57 1WPY BTN 0.0002343 0.40665 4.68085
58 3A5Z KAA 0.007848 0.41499 4.71204
59 3JQ3 ADP 0.003407 0.43027 4.72973
60 1FHX 4IP 0.01114 0.41462 4.72973
61 1HXD BTN 0.0008892 0.44958 5.06757
62 1P0Z FLC 0.01876 0.40519 5.34351
63 3CM2 X23 0.006086 0.42784 5.38462
64 1SN0 T44 0.0111 0.40174 5.38462
65 5X7Q GLC GLC GLC GLC 0.001266 0.45758 5.40541
66 5X7Q GLC GLC GLC GLC GLC 0.001336 0.45624 5.40541
67 4TS1 TYR 0.01408 0.40948 5.40541
68 5M6M 7H8 0.01262 0.40735 5.51181
69 2XMY CDK 0.02104 0.42484 5.74324
70 5FUI APY 0.00001991 0.55768 6.06061
71 3G08 FEE 0.0007058 0.49354 6.06061
72 1MDC PLM 0.003354 0.42719 6.06061
73 5C5T AKG 0.009627 0.41312 6.14035
74 3H0L ADP 0.006541 0.42135 6.38298
75 1H3F TYE 0.02603 0.40429 6.41892
76 3FW4 CAQ 0.01185 0.40667 6.74157
77 5FWJ MMK 0.003869 0.43252 6.75676
78 5M6N 7H9 0.00915 0.42224 6.77966
79 3VQ2 LP4 LP5 MYR DAO 0.0343 0.40101 6.94444
80 4TW7 37K 0.01461 0.40243 7.03125
81 2YKL NLD 0.005781 0.41494 7.07547
82 4MTI 2DX 0.00884 0.42341 7.09459
83 1N07 FMN 0.02112 0.40245 7.36196
84 1I7M PUT 0.0009947 0.4795 7.46269
85 1GZW GAL BGC 0.008958 0.42271 7.46269
86 1I7M CG 0.007464 0.41855 7.46269
87 1H2M OGA 0.003118 0.44218 7.69231
88 5UKL SIX 0.009426 0.41272 8.06452
89 1UYY BGC BGC 0.0009716 0.46789 8.39695
90 5F3I 5UJ 0.01544 0.42628 8.44595
91 4HWT 1B2 0.003699 0.41968 8.44595
92 5LY2 OGA 0.01629 0.40503 8.44595
93 5FWE OGA 0.01873 0.4015 8.44595
94 5H9Q TD2 0.0002078 0.49811 9.03226
95 4H2V AMP 0.00755 0.40937 9.09091
96 4GJY OGA 0.001987 0.45227 9.45946
97 2RCU BUJ 0.007469 0.44216 9.45946
98 1OJJ GLC GAL 0.01325 0.40631 9.45946
99 1H2K OGA 0.003468 0.43932 9.7561
100 2ARC ARA 0.003658 0.43372 9.7561
101 1QY1 PRZ 0.001201 0.40764 9.77011
102 4L4J NAG NAG BMA MAN NAG 0.01302 0.40658 9.95475
103 2X4Z X4Z 0.006663 0.42757 10.473
104 3A16 PXO 0.004613 0.44375 10.8108
105 4W9N TCL 0.009747 0.42101 11.1486
106 1XXR MAN 0.01977 0.40232 11.1801
107 3IWD M2T 0.002529 0.44702 11.7647
108 1GT4 UNA 0.004405 0.41214 11.9497
109 4FFG 0U8 0.02053 0.40202 12.1622
110 4FFG LBS 0.01039 0.40147 12.1622
111 4BQY FNT 0.0009071 0.42161 12.3016
112 2JIG PD2 0.001078 0.41525 12.5
113 4M26 AKG 0.01503 0.40894 12.5
114 1LSH PLD 0.001103 0.45922 12.8378
115 2YMZ LAT 0.005933 0.4074 13.0769
116 5U98 1KX 0.000161 0.52935 13.1313
117 5L2J 6UL 0.0003304 0.51766 13.2653
118 5L2J 70E 0.0003541 0.51766 13.2653
119 3DZ6 M8E 0.007718 0.40531 13.4328
120 2CJU PHX 0.007299 0.43077 14.1593
121 1LES GLC FRU 0.01671 0.41285 15.3846
122 1SBR VIB 0.008047 0.42174 15.5
123 5FRE SIA GAL 0.008921 0.43002 15.9794
124 5TVF CGQ 0.005386 0.42549 16.4706
125 5FYR INS 0.01997 0.40072 17.9054
126 2Y8L ADP 0.02483 0.41513 18.3908
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