Receptor
PDB id Resolution Class Description Source Keywords
5HWK 1.34 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GAMA GLUTAMYL CYCLOTRANSFEREASE SPECIFI GLUTATHIONE FROM YEAST SACCHAROMYCES CEREVISIAE S288C CHAC GCG1 YER163C GLUTATHIONE OXO-PROLINE TRANSFERASE
Ref.: CHAC2, AN ENZYME FOR SLOW TURNOVER OF CYTOSOLIC GLU J. BIOL. CHEM. V. 292 638 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
BEZ A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HWK 1.34 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GAMA GLUTAMYL CYCLOTRANSFEREASE SPECIFI GLUTATHIONE FROM YEAST SACCHAROMYCES CEREVISIAE S288C CHAC GCG1 YER163C GLUTATHIONE OXO-PROLINE TRANSFERASE
Ref.: CHAC2, AN ENZYME FOR SLOW TURNOVER OF CYTOSOLIC GLU J. BIOL. CHEM. V. 292 638 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HWK - BEZ C7 H6 O2 c1ccc(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 5HWK - BEZ C7 H6 O2 c1ccc(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 5HWK - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HWK; Ligand: BEZ; Similar sites found: 111
This union binding pocket(no: 1) in the query (biounit: 5hwk.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J5R A1R 0.0163 0.41901 None
2 1U72 NDP 0.04613 0.4188 None
3 1U72 MTX 0.04613 0.4188 None
4 5U3B 7TD 0.02061 0.41823 None
5 3GN8 DEX 0.005641 0.43504 1.25
6 1NE7 AGP 0.02217 0.40082 1.25
7 3ZNR NU9 0.02189 0.4051 2.08333
8 4KM2 TOP 0.02992 0.41449 2.23464
9 4KM2 ATR 0.04779 0.40172 2.23464
10 4HA9 NDP 0.02168 0.4064 2.40964
11 3ITJ FAD 0.04082 0.42472 2.5
12 2PYW ADP 0.005442 0.43875 2.91667
13 3WQT ANP 0.01503 0.41935 2.91667
14 3N0S ACO 0.03098 0.4188 2.91667
15 5T2U NAP 0.02534 0.41872 2.91667
16 2C1X UDP 0.03147 0.41615 2.91667
17 3LXD FAD 0.04459 0.406 2.91667
18 1VPV PLM 0.0318 0.40406 2.91667
19 2XHK AKG 0.01162 0.40667 3.15315
20 4YDD MGD 0.04075 0.43235 3.33333
21 4YDD MD1 0.04075 0.43235 3.33333
22 2R4J 13P 0.03592 0.42584 3.33333
23 2R4J FAD 0.03592 0.42584 3.33333
24 1JS8 MAN MAN BMA 0.007523 0.4094 3.33333
25 5GVL GI8 0.04677 0.40561 3.33333
26 5GVL PLG 0.04677 0.40561 3.33333
27 2CFC NAD 0.03651 0.40361 3.33333
28 4AMV F6R 0.02472 0.40072 3.33333
29 1P4V GLY 0.008096 0.40028 3.33333
30 5UFQ GNP 0.02069 0.41561 3.61446
31 1MO9 FAD 0.04426 0.43481 3.75
32 1MO9 KPC 0.04687 0.43296 3.75
33 4D9C PMP 0.01189 0.42786 3.75
34 1X7D ORN 0.02195 0.42687 3.75
35 5KVA SAM 0.01155 0.42686 3.75
36 1P3D UMA 0.01585 0.42398 3.75
37 1X7D NAD 0.01779 0.42361 3.75
38 1EE0 CAA 0.0154 0.42052 3.75
39 1YNH SUO 0.02275 0.41122 3.75
40 1EU1 MGD 0.04547 0.40485 3.75
41 2D1K ATP 0.02738 0.40362 3.75
42 3G35 F13 0.02348 0.40177 3.75
43 3KJS DQ1 0.01009 0.44767 4.16667
44 3KJS NAP 0.006103 0.44767 4.16667
45 3CMC NAD 0.04113 0.42973 4.16667
46 3I6I NDP 0.02971 0.42132 4.16667
47 2KCE D16 0.0448 0.41135 4.16667
48 1NFQ NAI 0.03203 0.40917 4.16667
49 2X4Z X4Z 0.0439 0.40699 4.16667
50 3CIF G3H 0.04629 0.40486 4.16667
51 3CIF NAD 0.03928 0.4036 4.16667
52 1J17 ZEN 0.01685 0.40425 4.4843
53 1MJH ATP 0.02603 0.40462 4.93827
54 3RG9 NDP 0.01011 0.44482 5
55 3RG9 WRA 0.01145 0.44482 5
56 3G5D 1N1 0.01927 0.43851 5
57 4MFZ MFK 0.01169 0.43205 5
58 4XZ3 ACP 0.01174 0.40375 5.21739
59 1TLL NAP 0.01126 0.42968 5.41667
60 2O3Z AI7 0.01746 0.42452 5.41667
61 3OLL EST 0.01701 0.40586 5.41667
62 1T3Q MCN 0.03841 0.40767 5.55556
63 1DR1 NAP 0.03295 0.4178 5.82011
64 1DR1 HBI 0.03295 0.4178 5.82011
65 2CNE DFJ 0.04869 0.40437 5.83333
66 3JUC PCA 0.0000005563 0.58676 5.88235
67 4OR7 NAP 0.01995 0.42096 6.06061
68 3RDO BTN 0.01537 0.40548 6.53595
69 4ZOM 4Q3 0.02368 0.42193 6.66667
70 2WOX NDP 0.0228 0.41889 6.66667
71 1W0J ADP BEF 0.01645 0.41323 6.66667
72 4MGB XDH 0.01874 0.40423 6.66667
73 3AD8 FAD 0.04323 0.42752 7.07071
74 3AD8 PYC 0.04323 0.42752 7.07071
75 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.04556 0.41945 7.08333
76 2JDR L20 0.04556 0.41945 7.08333
77 2W2X GSP 0.01756 0.41218 7.25806
78 5L7G 6QE 0.01945 0.40798 7.5
79 3S5W FAD 0.04057 0.40769 7.5
80 1AE1 NAP 0.01165 0.43662 7.91667
81 4WQM FAD 0.02081 0.41216 7.91667
82 4EIL NDP 0.02631 0.41155 7.91667
83 2W9S NDP 0.02209 0.41488 8.07453
84 3BQD DAY 0.004365 0.44466 8.33333
85 2VPQ ANP 0.0288 0.40357 8.33333
86 4P5E N6P 0.01294 0.42185 8.55263
87 4FN4 NAD 0.02649 0.41376 8.75
88 1YKJ PHB 0.03855 0.42824 9.16667
89 1YKJ FAD 0.03855 0.42824 9.16667
90 4EN4 ATP 0.03029 0.41688 9.16667
91 4EN4 GT0 0.03029 0.41688 9.16667
92 4EN4 GT1 0.03029 0.41688 9.16667
93 1D4D FAD 0.04988 0.40919 9.16667
94 4MFL MFK 0.02888 0.41745 9.58333
95 2B6N ALA PRO THR 0.007671 0.40813 9.58333
96 5ITV NAI 0.04515 0.40218 9.58333
97 4J7U NAP 0.03138 0.41987 9.72222
98 4J7U YTZ 0.03138 0.41987 9.72222
99 5G5G MCN 0.04407 0.41041 10.0437
100 3ZOK NAD 0.02669 0.42024 10.0529
101 1U70 MTX 0.03685 0.42169 10.7527
102 1U70 NDP 0.03685 0.42169 10.7527
103 5JO1 6LM 0.02335 0.40353 10.8108
104 2G77 GDP 0.02566 0.40046 10.8333
105 1CXZ GSP 0.01438 0.41874 11.6279
106 4LSJ LSJ 0.0241 0.40135 11.6279
107 5THQ NDP 0.04242 0.40287 11.6667
108 4P6X HCY 0.01453 0.41284 12.1569
109 2B4R NAD 0.04823 0.40114 13.3333
110 5E4R NAP 0.02085 0.41627 14.1667
111 1G8K MGD 0.04165 0.41012 16.5414
Pocket No.: 2; Query (leader) PDB : 5HWK; Ligand: BEZ; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 5hwk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4POO SAM 0.0339 0.40553 1
2 1KMQ GNP 0.01918 0.41278 1.63043
3 1DQS NAD 0.04728 0.41328 2.5
4 2HJR APR 0.03194 0.40016 2.5
5 4D3F NAP 0.03163 0.40187 4.16667
6 2WPF FAD 0.03977 0.4429 5
7 4ZLU ADP 0.04526 0.40728 5.41667
8 4ZLU 4PW 0.04526 0.40728 5.41667
9 3JV7 NAD 0.04902 0.40006 5.41667
10 2E5V FAD 0.02088 0.43511 6.25
11 2VSS V55 0.009969 0.41175 6.25
12 4PU6 ASP 0.007403 0.41797 9.64467
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