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Receptor
PDB id Resolution Class Description Source Keywords
3VOZ 2.4 Å EC: 3.5.1.2 CRYSTAL STRUCTURE OF HUMAN GLUTAMINASE IN COMPLEX WITH BPTES HOMO SAPIENS HYDROLASE-HYDROLASE INHIBTIOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE ALLOSTERIC INHIBITORY MECH HUMAN KIDNEY-TYPE GLUTAMINASE (KGA) AND ITS REGULAT RAF-MEK-ERK SIGNALING IN CANCER CELL METABOLISM. PROC.NATL.ACAD.SCI.USA V. 109 7705 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
04A A:601;
Valid;
none;
ic50 = 0.14 uM
524.681 C24 H24 N6 O2 S3 c1ccc...
SO4 A:602;
A:603;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VOZ 2.4 Å EC: 3.5.1.2 CRYSTAL STRUCTURE OF HUMAN GLUTAMINASE IN COMPLEX WITH BPTES HOMO SAPIENS HYDROLASE-HYDROLASE INHIBTIOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE ALLOSTERIC INHIBITORY MECH HUMAN KIDNEY-TYPE GLUTAMINASE (KGA) AND ITS REGULAT RAF-MEK-ERK SIGNALING IN CANCER CELL METABOLISM. PROC.NATL.ACAD.SCI.USA V. 109 7705 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3VOZ ic50 = 0.14 uM 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
2 3CZD - GLU C5 H9 N O4 C(CC(=O)O)....
3 3VP1 - 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
4 3VP0 - GLN C5 H10 N2 O3 C(CC(=O)N)....
5 3VP4 - BP9 C8 H12 N6 S2 C(CCc1nnc(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3VOZ ic50 = 0.14 uM 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
2 3CZD - GLU C5 H9 N O4 C(CC(=O)O)....
3 3VP1 - 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
4 3VP0 - GLN C5 H10 N2 O3 C(CC(=O)N)....
5 3VP4 - BP9 C8 H12 N6 S2 C(CCc1nnc(....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3VOZ ic50 = 0.14 uM 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
2 3CZD - GLU C5 H9 N O4 C(CC(=O)O)....
3 3VP1 - 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
4 3VP0 - GLN C5 H10 N2 O3 C(CC(=O)N)....
5 3VP4 - BP9 C8 H12 N6 S2 C(CCc1nnc(....
6 3UO9 ic50 = 0.08 uM 04A C24 H24 N6 O2 S3 c1ccc(cc1)....
7 5FI7 ic50 = 30 nM 5XZ C24 H23 N7 O3 S2 c1ccc(cc1)....
8 5FI2 ic50 = 70 nM 5XX C24 H24 N8 O2 S2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 04A; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 04A 1 1
2 B4A 0.4 0.84127
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VOZ; Ligand: 04A; Similar sites found with APoc: 128
This union binding pocket(no: 1) in the query (biounit: 3voz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3VRY B43 0.952381
2 3UA1 08Y 1.26984
3 4YWV SSN 1.5873
4 1B5E DCM 1.62602
5 2DM6 NAP 1.90476
6 3GVL SLB SIA 1.90476
7 6FV4 16G 1.90476
8 1QPG MAP 1.90476
9 2PGJ N1C 1.9084
10 3EUT DCR 2.22222
11 4O4K 2PK 2.22222
12 1MI3 NAD 2.22222
13 5TVJ 7LF 2.22222
14 5TVJ COA 2.22222
15 4GLW NMN 2.29508
16 2FV5 541 2.29885
17 3I9L N1C 2.32558
18 3L2B B4P 2.44898
19 3KPB SAM 2.45902
20 5A9A UTP 2.46914
21 1ATL 0QI 2.47525
22 4AIG FLX 2.48756
23 5VN0 FAD 2.53968
24 1YQD NAP 2.53968
25 1ISI ENQ 2.64151
26 1ISI NCA 2.64151
27 5YB7 FAD 2.85714
28 5YB7 ORN 2.85714
29 6CEP NAD 2.85714
30 2JLB UDM 2.85714
31 4FC7 COA 2.88809
32 4FC7 NAP 2.88809
33 4ZFL 4NK 2.99145
34 1Q20 PLO 3.01003
35 1Q20 A3P 3.01003
36 4DR9 BB2 3.125
37 5OJ7 AR6 3.14685
38 4YSW FAD 3.1746
39 4YSW NAI 3.1746
40 5KJK SAM 3.1746
41 5KJK 6T1 3.1746
42 4M5P FMN 3.1746
43 2BNE U5P 3.3195
44 2BNF UTP 3.3195
45 3Q2H QHF 3.367
46 3K56 IS3 3.38346
47 5B6D C5P 3.49206
48 2Z81 PCJ 3.49206
49 5EF7 5OJ 3.49206
50 4IDC NDP 3.49206
51 4IDC 1XX 3.49206
52 1XF1 CIT 3.49206
53 5G0H E1Z 3.49206
54 3FJO FMN 3.49206
55 4PI8 NAG AMU 3.50877
56 1AJ0 PH2 3.5461
57 1AJ0 SAN 3.5461
58 1BGQ RDC 3.55556
59 3OZG SSI 3.6
60 2QQ0 THM 3.80435
61 1V0O INR 3.81944
62 1WPY BTN 3.82979
63 5H5F SAM 3.84615
64 5FUW QBT 3.84615
65 5FUW THM 3.84615
66 1LDN NAD 4.12698
67 4Y7U 2KH 4.329
68 4YDQ HFG 4.44444
69 4YDQ ANP 4.44444
70 1E19 ADP 4.4586
71 3TDH AMP 4.46927
72 2EIX FAD 4.52675
73 3BJK CIT 4.57516
74 6F97 FAD 4.7619
75 1OYB FMN 4.7619
76 1OYB HBA 4.7619
77 4A1O JLN 4.7619
78 2J9L ATP 4.86486
79 1Z4O GL1 4.97738
80 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5
81 1PS9 NAP 5.07937
82 5JBE MAL 5.07937
83 2ICY UPG 5.39683
84 5O1I 9GH 5.47945
85 4IEN COA 5.52147
86 3UYK 0CX 5.71429
87 2GOU FMN 5.71429
88 3WBD SIA SIA SIA SIA SIA SIA SIA 6.09756
89 1U7Z PMT 6.19469
90 1ZHS NAG NAG BMA MAN MAN 6.19469
91 5EHZ 5NZ 6.34921
92 2IXB NAD 6.34921
93 1A59 COA 6.34921
94 2RIF AMP 6.38298
95 1VPM COA 6.50888
96 3B7G ANP 6.95652
97 4ODT GP1 Z9M 7.07965
98 2IMI GSH 7.23982
99 3MAX LLX 7.30159
100 2E7Z MGD 7.30159
101 3ZKK XYP XYP XYP XYP 7.30159
102 1TLL NAP 7.30159
103 3CTY FAD 7.30159
104 4TMC HBA 7.61905
105 4TMC FMN 7.61905
106 5YZ2 AMP 7.63889
107 1UVC STE 7.69231
108 4AUA 4AU 8.14332
109 2QRD ATP 8.75912
110 5LMK 6ZK 9.09091
111 2V92 ATP 9.55414
112 2V92 AMP 9.55414
113 2FR6 CTN 9.58904
114 2FR6 URI 9.58904
115 1LSH PLD 9.84127
116 2B8T THM 9.86547
117 4AU8 Z3R 10.8108
118 1UNH IXM 10.9589
119 1A69 FMB 11.7647
120 2Y8L ADP 13.2948
121 2Y8L AMP 13.2948
122 4GQY AMP 13.9394
123 2I4I AMP 14.2857
124 4R4U COA 16.1905
125 6GU6 1QK 16.6667
126 5HQ0 LZ9 16.6667
127 1Z2A GDP 25
128 1TUK PGM 37.3134
Pocket No.: 2; Query (leader) PDB : 3VOZ; Ligand: 04A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3voz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VOZ; Ligand: 04A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3voz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3VOZ; Ligand: 04A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3voz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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