Receptor
PDB id Resolution Class Description Source Keywords
4XT2 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE HIGH AFFINITY HETERODIMER OF HIF2 A ARNT C-TERMINAL PAS DOMAINS IN COMPLEX WITH A TETRAZOLE-CONA NTAGONIST HOMO SAPIENS TRANSCRIPTION FACTOR HYPOXIA INDUCIBLE FACTOR INHIBITOR CTRANSCRIPTION
Ref.: ISOFORM-SELECTIVE AND STEREOSELECTIVE INHIBITION OF INDUCIBLE FACTOR-2. J.MED.CHEM. V. 58 5930 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
43L A:401;
C:401;
Valid;
Valid;
none;
none;
Kd = 63 nM
435.116 C16 H13 Br2 N5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XT2 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE HIGH AFFINITY HETERODIMER OF HIF2 A ARNT C-TERMINAL PAS DOMAINS IN COMPLEX WITH A TETRAZOLE-CONA NTAGONIST HOMO SAPIENS TRANSCRIPTION FACTOR HYPOXIA INDUCIBLE FACTOR INHIBITOR CTRANSCRIPTION
Ref.: ISOFORM-SELECTIVE AND STEREOSELECTIVE INHIBITION OF INDUCIBLE FACTOR-2. J.MED.CHEM. V. 58 5930 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3H82 Kd = 1.5 uM 020 C12 H9 F3 N2 O3 c1cc(oc1)C....
2 5TBM Kd = 0.049 uM 79A C17 H12 F3 N O4 S CS(=O)(=O)....
3 4GS9 Kd = 2.2 uM 0XB C12 H7 F N4 O3 c1cc(cc(c1....
4 5UFP - 86D C17 H10 F5 N O4 S c1cc(c2c(c....
5 3H7W Kd = 0.59 uM 018 C12 H9 F3 N2 O2 S c1cc(c(cc1....
6 4GHI Kd = 81 nM 0X3 C12 H6 Cl F N4 O3 c1cc(c(c2c....
7 4XT2 Kd = 63 nM 43L C16 H13 Br2 N5 c1cc(cc(c1....
8 3F1O - 2XY C11 H12 F3 N3 O3 c1cc(c(cc1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3H82 Kd = 1.5 uM 020 C12 H9 F3 N2 O3 c1cc(oc1)C....
2 5TBM Kd = 0.049 uM 79A C17 H12 F3 N O4 S CS(=O)(=O)....
3 4GS9 Kd = 2.2 uM 0XB C12 H7 F N4 O3 c1cc(cc(c1....
4 5UFP - 86D C17 H10 F5 N O4 S c1cc(c2c(c....
5 3H7W Kd = 0.59 uM 018 C12 H9 F3 N2 O2 S c1cc(c(cc1....
6 4GHI Kd = 81 nM 0X3 C12 H6 Cl F N4 O3 c1cc(c(c2c....
7 4XT2 Kd = 63 nM 43L C16 H13 Br2 N5 c1cc(cc(c1....
8 3F1O - 2XY C11 H12 F3 N3 O3 c1cc(c(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 4XT2 Kd = 63 nM 43L C16 H13 Br2 N5 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 43L; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 43L 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XT2; Ligand: 43L; Similar sites found: 89
This union binding pocket(no: 1) in the query (biounit: 4xt2.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QLX RM4 0.02134 0.415 None
2 3SAO NKN 0.0004374 0.40095 None
3 1EPB REA 0.001782 0.43974 2.5641
4 3RGA LSB 0.0007491 0.41248 3.30579
5 4U0W 16G 0.006648 0.40996 3.30579
6 2NNQ T4B 0.01137 0.40525 4.13223
7 4PSB GA3 0.006747 0.41073 4.2735
8 4CNO 9PY 0.02918 0.40195 4.2735
9 5AIG VPR 0.004007 0.43661 4.95868
10 3OG9 MLT 0.01538 0.41691 5.12821
11 4D4U FUC NDG GAL FUC 0.007002 0.43556 5.78512
12 1DKF OLA 0.01074 0.40768 5.78512
13 4D4U FUC GAL NDG FUC 0.01597 0.40709 5.78512
14 4FFG 0U8 0.001564 0.4409 5.98291
15 4FFG LBS 0.003237 0.42169 5.98291
16 2GJ5 VD3 0.005691 0.41736 5.98291
17 2Y88 2ER 0.009444 0.40666 5.98291
18 5DQ8 FLF 0.00219 0.42786 6.61157
19 5UC9 MYR 0.005947 0.43284 6.83761
20 5DRB 5FJ 0.004376 0.4295 6.83761
21 4OYA 1VE 0.01373 0.41917 6.83761
22 1KTG AMP 0.01578 0.40756 6.83761
23 1W6O LAT 0.008169 0.40519 6.83761
24 2X4Z X4Z 0.00593 0.41315 7.43802
25 4LH7 1X8 0.01929 0.4054 7.43802
26 3KYQ DPV 0.002315 0.45896 7.69231
27 2Q8C AKG 0.01138 0.42309 7.69231
28 4MGA 27L 0.01176 0.41571 7.69231
29 2WQN ADP 0.009007 0.41519 8.26446
30 1GQG DCD 0.004018 0.40601 8.26446
31 4OPC FDA 0.04772 0.40763 8.54701
32 1N5S ADL 0.0009016 0.41581 8.92857
33 5FBN 5WF 0.002867 0.42679 9.09091
34 2AG4 OLA 0.02737 0.40452 9.09091
35 3WDX BGC BGC GLC 0.003616 0.41452 9.40171
36 3WDX BGC BGC BGC 0.006486 0.40696 9.40171
37 4H2X G5A 0.003318 0.4197 9.91736
38 3PUR 2HG 0.02252 0.40966 9.91736
39 4WUJ FMN 0.0002836 0.4402 10.2564
40 5C5T AKG 0.008646 0.42466 10.2564
41 1DZK PRZ 0.002215 0.43542 10.7438
42 5ML3 DL3 0.004655 0.42117 10.7438
43 4FHD 0TT 0.004943 0.41409 11.1111
44 4FHD EEM 0.004943 0.41409 11.1111
45 4WHZ 3NL 0.01601 0.40596 11.1111
46 3VQ2 LP4 LP5 MYR DAO 0.01464 0.40423 11.1111
47 1TKK ALA GLU 0.008047 0.40285 11.1111
48 4X5S AZM 0.003183 0.45447 11.5702
49 4GCZ FMN 0.0004968 0.43181 11.5702
50 5A89 FMN 0.008713 0.41521 11.5702
51 4GJ3 0XP 0.003224 0.4207 12.8205
52 3T50 FMN 0.0003532 0.46223 13.6752
53 3DLG GWE 0.0236 0.40754 13.6752
54 5HCY 60D 0.01469 0.40417 14.0496
55 1QY1 PRZ 0.0009076 0.42859 14.5299
56 4ANW O92 0.005469 0.4122 14.5299
57 4UCC ZKW 0.03144 0.41055 14.5299
58 5GVL PLG 0.01533 0.40149 14.876
59 5GVL GI8 0.01533 0.40149 14.876
60 1WUB OTP 0.007155 0.41809 15.7025
61 1OPB RET 0.01301 0.40024 15.7025
62 4EES FMN 0.000833 0.44183 16.5217
63 3P7N FMN 0.00332 0.41969 16.5289
64 5EW9 5VC 0.008479 0.445 17.094
65 1IF7 SBR 0.03884 0.40915 17.094
66 4OEV OXL 0.03223 0.4 17.094
67 3FW3 ETS 0.006581 0.42603 17.3554
68 2WSA 646 0.002 0.46832 17.9487
69 2WSA MYA 0.002 0.46832 17.9487
70 5DEY 59T 0.009186 0.42013 17.9487
71 4OCT AKG 0.01635 0.40659 18.1818
72 4R38 RBF 0.000346 0.44151 18.8034
73 3OJI PYV 0.002608 0.40501 18.8034
74 4UWJ MYA 0.03343 0.40165 18.8034
75 4UWJ 7L5 0.03343 0.40165 18.8034
76 2Z6D FMN 0.001367 0.4153 20.5128
77 2ZHL NAG GAL GAL NAG 0.01119 0.41065 20.6612
78 4W9N TCL 0.03159 0.40193 20.6612
79 2Z6C FMN 0.001109 0.44051 21.3675
80 2WKQ FMN 0.0004891 0.43082 22.2222
81 1Y0G 8PP 0.01197 0.40813 22.314
82 5BVE 4VG 0.02762 0.40308 22.314
83 2YNE NHW 0.04984 0.4016 23.0769
84 2YNE YNE 0.04984 0.4016 23.0769
85 4YZC STU 0.009418 0.40671 24.7934
86 4KBA 1QM 0.01476 0.41294 25.6198
87 2PR5 FMN 0.001248 0.43827 26.4957
88 1N9L FMN 0.000212 0.47191 27.5229
89 3KP6 SAL 0.02243 0.4006 28.9256
Pocket No.: 2; Query (leader) PDB : 4XT2; Ligand: 43L; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 4xt2.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WPB ZZI 0.02147 0.41043 None
2 3ZJX BOG 0.03423 0.40018 4.95868
3 5A5W GUO 0.007779 0.41168 5.12821
4 3CV2 OXL 0.0288 0.4018 5.12821
5 2YMZ LAT 0.002167 0.41885 6.61157
6 3B12 FAH 0.02072 0.41349 7.69231
7 5HVJ ANP 0.02566 0.40571 7.69231
8 2CYC TYR 0.03248 0.40289 7.69231
9 4OPC PGT 0.03426 0.41518 8.54701
10 4MNP SLB 0.01853 0.40165 9.29487
11 4F7E 0SH 0.005892 0.41589 9.91736
12 4RW3 IPD 0.02447 0.40331 11.1111
13 4RFR RHN 0.000993 0.41263 12.3967
14 1UNQ 4IP 0.03026 0.40572 12.3967
15 4ZXA H8N 0.0232 0.40449 17.9487
16 2XMY CDK 0.001441 0.46128 19.6581
17 2VFT SOR 0.0161 0.40847 21.3675
18 5AVF TAU 0.01046 0.42207 27.2727
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