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Receptor
PDB id Resolution Class Description Source Keywords
5WJ6 2.45 Å EC: 3.5.1.2 CRYSTAL STRUCTURE OF GLUTAMINASE C IN COMPLEX WITH INHIBITOR N-{5-[4-({5-[(PHENYLACETYL)AMINO]-1,3,4-THIADIAZOL-2-YL}AMIP IPERIDIN-1-YL]-1,3,4-THIADIAZOL-2-YL}ACETAMIDE (UPGL-00004 HOMO SAPIENS GLUTAMINASE C INHIBITOR COMPLEX GLUTAMINE HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: CHARACTERIZATION OF THE INTERACTIONS OF POTENT ALLO INHIBITORS WITH GLUTAMINASE C, A KEY ENZYME IN CANC GLUTAMINE METABOLISM. J. BIOL. CHEM. V. 293 3535 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B4A C:601;
A:601;
Valid;
Valid;
none;
none;
ic50 = 0.029 uM
534.656 C25 H26 N8 O2 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WJ6 2.45 Å EC: 3.5.1.2 CRYSTAL STRUCTURE OF GLUTAMINASE C IN COMPLEX WITH INHIBITOR N-{5-[4-({5-[(PHENYLACETYL)AMINO]-1,3,4-THIADIAZOL-2-YL}AMIP IPERIDIN-1-YL]-1,3,4-THIADIAZOL-2-YL}ACETAMIDE (UPGL-00004 HOMO SAPIENS GLUTAMINASE C INHIBITOR COMPLEX GLUTAMINE HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: CHARACTERIZATION OF THE INTERACTIONS OF POTENT ALLO INHIBITORS WITH GLUTAMINASE C, A KEY ENZYME IN CANC GLUTAMINE METABOLISM. J. BIOL. CHEM. V. 293 3535 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5WJ6 ic50 = 0.029 uM B4A C25 H26 N8 O2 S2 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 4 families.
1 5WJ6 ic50 = 0.029 uM B4A C25 H26 N8 O2 S2 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 3 families.
1 5WJ6 ic50 = 0.029 uM B4A C25 H26 N8 O2 S2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B4A; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 B4A 1 1
2 5XX 0.739726 0.9375
3 5XZ 0.517647 0.828571
4 04A 0.4 0.84127
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WJ6; Ligand: B4A; Similar sites found with APoc: 151
This union binding pocket(no: 1) in the query (biounit: 5wj6.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5MST FUM 0.927644
2 5MST AMP 0.927644
3 3UA1 08Y 1.11317
4 3C88 ARG ARG GLY CYS NH2 1.38889
5 3AKI AH8 1.49573
6 1RYI FAD 1.57068
7 1RYI GOA 1.57068
8 1RWQ 5AP 1.66976
9 1LGT BP3 1.6835
10 3L4S 3PG 1.78571
11 3L4S NAD 1.78571
12 4ER2 IVA VAL VAL STA ALA STA 1.81818
13 5TDF 7A3 1.85615
14 2YYJ 4HP 1.8711
15 2YYJ FAD 1.8711
16 1GS5 ANP 1.93798
17 1GS5 NLG 1.93798
18 4GXQ ATP 1.97628
19 5UR0 NAD 2.00573
20 6C8X BVR 2.0202
21 2Z81 PCJ 2.04082
22 1XF1 CIT 2.04082
23 3FV3 IVA VAL VAL STA ALA STA 2.0649
24 1WD4 AHR 2.07469
25 3SJU NDP 2.15054
26 1YQD NAP 2.18579
27 4B2D FBP 2.22635
28 2QZS ADP 2.26804
29 2QZS GLC 2.26804
30 2QZS 250 2.26804
31 1U1I NAD 2.29592
32 2D2I NAP 2.36842
33 4O4K 2PK 2.38095
34 3CH6 NAP 2.41187
35 3CH6 311 2.41187
36 3L2B B4P 2.44898
37 2A92 NAI 2.49221
38 3BNK FMN 2.55102
39 4MIB 28M 2.5974
40 3EUT DCR 2.5974
41 5X9D 80F 2.63158
42 4YVZ 3AT 2.65252
43 3F5O UOC COA 2.7027
44 1Y63 ADP 2.71739
45 3EMY IVA VAL VAL STA ALA STA 2.73556
46 2JKY 5GP 2.8169
47 2QZX IVA VAL VAL STA ALA STA 2.92398
48 1PFY MSP 2.96846
49 2VYN NAD 2.99401
50 2O4N TPV 3.0303
51 4DR9 BB2 3.125
52 1MZC BNE 3.20366
53 1MZC FPP 3.20366
54 1MZC SUC 3.20366
55 4XDZ NDP 3.207
56 2F6D ACR 3.25203
57 3NW7 LGV 3.25733
58 3BJK CIT 3.26797
59 1Q7B NAP 3.27869
60 5A9A UTP 3.29218
61 1CER NAD 3.32326
62 5H81 NAP 3.3419
63 1RC0 KT5 3.34928
64 5B6D C5P 3.38462
65 1QK3 5GP 3.43348
66 4LPG 1MV 3.46667
67 4LXQ TYD 3.64964
68 4LXQ FON 3.64964
69 2AL2 PEP 3.66972
70 2AL2 2PG 3.66972
71 1EBG PAH 3.66972
72 5EHZ 5NZ 3.71058
73 3CTY FAD 3.76176
74 2QQ0 ADP 3.80435
75 2QQ0 TMP 3.80435
76 2QQ0 THM 3.80435
77 5FUW QBT 3.84615
78 5FUW THM 3.84615
79 6B2M COA 3.84615
80 5D63 FUC GLA GLA 4.09556
81 2GJ5 VD3 4.32099
82 3V1Y NAD 4.45104
83 2EIX FAD 4.52675
84 5E2N V14 4.56274
85 1ZDT PEF 4.56432
86 5JY6 NAD 4.77528
87 3B7G ANP 4.78261
88 1B5E DCM 4.87805
89 2G9Z VNP 4.88506
90 3KH5 AMP 5
91 1OWB NAD 5.15223
92 1OPB RET 5.22388
93 4PI8 NAG AMU 5.26316
94 4GQY AMP 5.45455
95 3BM1 FMN 5.46448
96 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5.55556
97 1GAR U89 5.66038
98 2ZAT NAP 5.76923
99 4UUU SAM 5.80645
100 3CRZ NAP 5.83658
101 3RMK BML 6.0241
102 3WBD SIA SIA SIA SIA SIA SIA SIA 6.09756
103 1ZHS NAG NAG BMA MAN MAN 6.19469
104 1I00 D16 6.2069
105 1I00 UMP 6.2069
106 5N0J FAD 6.26781
107 3ICC NAP 6.27451
108 4YFY 1YJ 6.29921
109 4WOE 3S5 6.30798
110 4WOE ADP 6.30798
111 5OVL NAP 6.33333
112 6GEH FAD 6.64062
113 1QRP HH0 6.74847
114 5J3R GSH 6.89655
115 2RIF AMP 7.0922
116 3WDM ADN 7.27969
117 2GCG NDP 7.57576
118 5U1M ACE LEU TYR ALA SER SER ASN PRO ALA PTR 7.61905
119 1EYQ NAR 7.65766
120 2PT9 2MH 7.78816
121 6FIV 3TL 7.9646
122 1IDA 0PO 8.08081
123 5CCM 4ZX 8.17757
124 5CCM SAM 8.17757
125 3QV1 NAD 8.53659
126 2QRD ADP 8.75912
127 2QRD ATP 8.75912
128 2I7C AAT 8.83392
129 4RGQ NDP 9.23913
130 3D91 REM 9.38416
131 2B8T THM 9.86547
132 4PNE SAH 9.93377
133 4OSP NAP 10.2662
134 5K0A FAD 10.6061
135 4AU8 Z3R 10.8108
136 3TDH AMP 10.8359
137 3DUV KDO 14.1221
138 6EDK 1YA 14.7465
139 5Z84 PGV 14.8936
140 1VPM COA 15.9763
141 4U8P UDP 15.9844
142 1JNR FAD 16
143 3KPB SAM 16.3934
144 2GQT FAD 17.1642
145 3WSJ MK1 23.2759
146 1Z2A GDP 25
147 4TR1 GSH 25
148 5YZ2 AMP 25.6944
149 2V92 ATP 33.3333
150 2V92 AMP 33.3333
151 2Y8L ADP 33.3333
Pocket No.: 2; Query (leader) PDB : 5WJ6; Ligand: B4A; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 5wj6.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4L1F FAD 1.30548
2 4JNA FAD 1.47059
3 4LY9 1YY 1.48423
4 4LY9 S6P 1.48423
5 5O1I 9GH 2.28311
6 5V22 SAH 2.3569
7 5G4L NDP 2.44755
8 5LD5 NAD 2.51397
9 1RM4 NDP 2.96736
10 1XKD NAP 2.98851
11 3NYC FAD 3.67454
12 3NYC IAR 3.67454
13 4NBT NAD 3.75
14 1EZ4 NAD 3.77358
15 3U2U UDP 3.80228
16 2QQ0 ANP 3.80435
17 1OYJ GSH 3.8961
18 4P8K FAD 3.95833
19 4P8K 38C 3.95833
20 1M5B BN1 4.18251
21 3GD4 NAD 4.30528
22 3GF4 UPG 4.35897
23 3GF4 FAD 4.35897
24 3S5W FAD 4.9676
25 4IEN COA 5.52147
26 5KOK S9T 5.79345
27 3LKF PC 6.02007
28 2Q0L FAD 6.43087
29 1JQI FAD 6.4433
30 2PTZ PAH 7.60668
31 4ZVV NAD 9.03614
32 4ZVV GN0 9.03614
33 4XSH NAI 14.5251
34 5N6C NAD 23.6667
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