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Receptor
PDB id Resolution Class Description Source Keywords
6AR9 2.28 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORYBOSYLTRANFERASE IN COMPLEX WITH [(2-{[2-(2-AMINO-6D IHYDRO-9H-PURIN-9-YL)ETHYL][(E)-2-PHOSPHONOETHENYL]AMINO}EME THYL]PHOSPHONIC ACID TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) PURINE SALVAGE ACYCLIC NUCLEOSIDE PHOSPHONATES TRANSFERASE
Ref.: EVALUATION OF THE TRYPANOSOMA BRUCEI 6-OXOPURINE SA PATHWAY AS A POTENTIAL TARGET FOR DRUG DISCOVERY. PLOS NEGL TROP DIS V. 12 06301 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3L4 C:301;
D:301;
B:301;
E:301;
F:301;
A:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Ki = 6.54 uM
438.27 C12 H20 N6 O8 P2 c1nc2...
MG D:303;
A:303;
E:302;
E:303;
D:302;
A:302;
C:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AR9 2.28 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORYBOSYLTRANFERASE IN COMPLEX WITH [(2-{[2-(2-AMINO-6D IHYDRO-9H-PURIN-9-YL)ETHYL][(E)-2-PHOSPHONOETHENYL]AMINO}EME THYL]PHOSPHONIC ACID TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) PURINE SALVAGE ACYCLIC NUCLEOSIDE PHOSPHONATES TRANSFERASE
Ref.: EVALUATION OF THE TRYPANOSOMA BRUCEI 6-OXOPURINE SA PATHWAY AS A POTENTIAL TARGET FOR DRUG DISCOVERY. PLOS NEGL TROP DIS V. 12 06301 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 6AR9 Ki = 6.54 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 6AR9 Ki = 6.54 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 6AR9 Ki = 6.54 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3L4; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 3L4 1 1
2 3L6 0.522727 0.873418
3 3QF 0.51087 0.884615
4 6MS 0.505882 0.884615
5 HA1 0.482759 0.814815
6 AC2 0.46988 0.833333
7 PE2 0.457831 0.740741
8 3L3 0.453608 0.879518
9 45T 0.452632 0.9
10 9YP 0.4375 0.924051
11 GA2 0.413793 0.756098
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 6ar9.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1BCJ NGA None
2 3QTP 2PG 1.83824
3 5TCI MLI 1.95122
4 3W8X FAD 2.20588
5 3W8X FTK 2.20588
6 1LVW TYD 2.20588
7 1XCL SAH 2.55319
8 3NTA FAD 2.57353
9 3NTD FAD 2.57353
10 3MB5 SAM 2.7451
11 3LN9 FLC 2.8777
12 2QLU ADE 2.94118
13 5GWT NAD 2.94118
14 5MW4 5JU 2.94118
15 1P1C SAH 3.01508
16 5VJN ADE 3.20856
17 5VJN IR8 3.20856
18 1QHO MAL 3.30882
19 5BOE PEP 3.30882
20 3TKI S25 3.30882
21 1JG3 ADN 3.40426
22 4WOH 4NP 3.61446
23 3S1S SAH 3.67647
24 5V6F MAN BMA MAN 3.67647
25 4J51 N75 3.67647
26 1TLG GAL 4
27 3LAD FAD 4.04412
28 1B5E DCM 4.06504
29 2FXV 5GP 4.12371
30 1L1Q 9DA 4.30108
31 4ZW3 4S9 4.41176
32 3RGQ 5P5 4.48718
33 3E3U NVC 4.56853
34 6BYF CIT 4.70588
35 1T10 F6P 4.77941
36 4WZ8 3W7 4.77941
37 1UPF URF 4.91071
38 4PPF FLC 5.14706
39 5VLQ ANP 5.14706
40 5Y5Q DUT 5.17241
41 3MBI HSX 5.51471
42 1MZV AMP 5.53191
43 1XTT U5P 6.01852
44 4ZES MMA 6.12245
45 2PS1 PRP 6.19469
46 2PS1 ORO 6.19469
47 1M2Z BOG 6.22568
48 3HQP FDP 6.25
49 3LXD FAD 6.25
50 3AYI HCI 6.25
51 3AYI FAD 6.25
52 1XX6 ADP 6.28272
53 3L4N GSH 6.29921
54 4WQQ MAN 7.0922
55 2RDK MAN MAN 7.33945
56 1RV0 DAN 7.5
57 2W58 ADP 8.41584
58 3NRZ FAD 8.53659
59 5UBG PRT 9.73451
60 3HVJ 705 10.8597
61 3QH2 3NM 10.8597
62 2X2T GAL NGA 11.7647
63 1T57 FMN 12.1359
64 5OFI 9TQ 12.2951
65 1P4A PCP 12.5
66 1O5O U5P 14.0271
67 4NAE 1GP 14.2222
68 6FCH PRP 14.6067
69 1LH0 PRP 16.9118
70 1LH0 ORO 16.9118
71 4P83 U5P 21.978
72 2JKY 5GP 27.23
73 1DQN IMU 32.6087
74 3OZG SSI 34
75 4JLS 3ZE 35.5263
76 1QK3 5GP 36.0515
77 2JBH 5GP 40
78 4C2W ANP 42.3077
79 4P86 5GP 43.7158
80 1BZY IMU 43.7788
81 3ACC 5GP 46.4088
Pocket No.: 2; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 6ar9.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5G6U YJM 1.14943
2 3F81 STT 2.18579
3 5GZZ GSH 2.94118
4 1YKJ FAD 3.30882
5 1YKJ PHB 3.30882
6 2WSB NAD 3.93701
7 2NU8 COA 4.04412
8 5D63 FUC GLA GLA 4.04412
9 4V36 LYN 4.77941
10 5VW2 FDA 5.14706
11 5VW2 NAP 5.14706
12 4KCT FDP 8.45588
13 4BH1 SIA GAL NAG 8.82353
14 3C3D FO1 9.92647
15 1NJJ GET 11.3971
16 5O22 C3R 13.8408
Pocket No.: 3; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 22
This union binding pocket(no: 3) in the query (biounit: 6ar9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1DL5 SAH 2.20588
2 1RF6 S3P 2.57353
3 1RF6 GPJ 2.57353
4 1UI0 URA 2.92683
5 5BUK FAD 2.94118
6 2O66 FLC 2.96296
7 5NIU 8YZ 3.90625
8 3ICS FAD 5.14706
9 3ICR FAD 5.14706
10 3ZEI AWH 5.88235
11 1V59 FAD 6.61765
12 3DWQ NGC GAL NGA POL AZI 7.14286
13 5HSA FAS 7.35294
14 3FPF MTA 8.72483
15 3FPF TNA 8.72483
16 5BVA FAD 9.92647
17 1RDL MMA 10.6195
18 5WGR FAD 11.3971
19 5GVR LMR 11.3971
20 4YSW NAI 11.7647
21 4YSW FAD 11.7647
22 3RWP ABQ 12.1324
Pocket No.: 4; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 183
This union binding pocket(no: 4) in the query (biounit: 6ar9.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1JZN BGC GAL None
2 1VG8 GNP None
3 5XH2 NPO 1.14504
4 2VNI FAD 1.47059
5 2VNI A2P 1.47059
6 2BES RES 1.74419
7 2D1S SLU 1.83824
8 4D9C PMP 2.20588
9 1N2X SAM 2.20588
10 2PWY SAH 2.32558
11 1P0F NAP 2.41287
12 1EDO NAP 2.45902
13 1TLL FMN 2.57353
14 1E8G FCR 2.57353
15 1E8G FAD 2.57353
16 4M9Q GNP 2.64317
17 5YW5 ADE 2.7933
18 1M7G ADX 2.8436
19 1M7G ADP 2.8436
20 4DSG FAD 2.94118
21 5THY SAH 2.94118
22 4B2D FBP 2.94118
23 3A4T SFG 2.94118
24 5N5U AMP 2.94118
25 3X44 PUS 2.94118
26 2Q1W NAD 2.94118
27 3E7J NAG GCU NAG GCD 2.94118
28 5L4L NAP 2.94118
29 3C3Y SAH 2.95359
30 2D7C GTP 2.99401
31 3SJ7 NDP 3.1746
32 1QAN SAH 3.27869
33 2Q4W FAD 3.30882
34 1WG8 SAM 3.30882
35 3M1I GTP 3.30882
36 1U7Z PMT 3.53982
37 4URF NAD 3.62903
38 3MAG SAH 3.67647
39 3MCT SAH 3.67647
40 1XG5 NAP 3.67647
41 1NFS DED 3.82514
42 3VYW SAM 3.8961
43 5V7I 8Z1 3.9916
44 2A5F GTP 4
45 1D6S PLP MET 4.04412
46 1D6S MET PLP 4.04412
47 4YDQ HFG 4.04412
48 4YDQ ANP 4.04412
49 3JQ9 NAP 4.04412
50 3JQF NAP 4.04412
51 3JQ7 NAP 4.04412
52 4CMI NAP 4.04412
53 3JQB NAP 4.04412
54 4CM8 NAP 4.04412
55 3BMQ NAP 4.04412
56 3BMN NAP 4.04412
57 3JQG NAP 4.04412
58 2J4D FAD 4.04412
59 5JDC NAP 4.04412
60 4CM4 NAP 4.04412
61 4CLR NAP 4.04412
62 3JQ8 NAP 4.04412
63 3BMO NAP 4.04412
64 4Z5W TYS ILE TYS THR GLN 4.04412
65 3JQA NAP 4.04412
66 4CM9 NAP 4.04412
67 5K6A NAP 4.04412
68 5JDI NAP 4.04412
69 5JCJ NAP 4.04412
70 2WD7 NAP 4.10448
71 5UWJ GNP 4.1958
72 5DI9 GNP 4.1958
73 5UWS GNP 4.1958
74 5UWP GNP 4.1958
75 3UYW TAU 4.20561
76 3A28 NAD 4.26357
77 5OVK NDP 4.29688
78 1J0D 5PA 4.41176
79 2GDZ NAD 4.41176
80 4USQ FAD 4.41176
81 1I1N SAH 4.42478
82 1LYX PGA 4.43548
83 1GEE NAD 4.5977
84 6FA4 GNP 4.62428
85 1V97 FAD 4.77941
86 5Y77 FAD 4.77941
87 1MXH DHF 4.77941
88 1MXH NAP 4.77941
89 3X1Z GNP 4.79042
90 3DDC GNP 4.81928
91 1GUA GNP 4.93827
92 4HAT GNP 5
93 6C2Z P1T 5.14706
94 1NW5 SAM 5.14706
95 6BVL GNP 5.14706
96 6BVJ GNP 5.14706
97 6D5E GNP 5.14706
98 6BVK GNP 5.14706
99 1NVV GNP 5.14706
100 6BVI GNP 5.14706
101 6D5H GNP 5.14706
102 6D55 GNP 5.14706
103 6D5L GNP 5.14706
104 4IP7 FBP 5.14706
105 6BVM GNP 5.14706
106 6D5J GNP 5.14706
107 6D59 GNP 5.14706
108 6D56 GNP 5.14706
109 6D5G GNP 5.14706
110 6D5V GNP 5.14706
111 6D5M GNP 5.14706
112 5MPT SAH 5.14706
113 5WS9 AMP 5.26316
114 3WVR AMP 5.36913
115 4KVG GTP 5.38462
116 1G60 SAM 5.38462
117 4GOJ GNP 5.41667
118 2QQ0 ANP 5.43478
119 2QQ0 TMP 5.43478
120 2QQ0 ADP 5.43478
121 1T3Q FAD 5.51471
122 5D85 P1T 5.51471
123 1V7C HEY 5.51471
124 4WNK 453 5.51471
125 3HRD FAD 5.625
126 4RRG A3T 5.67376
127 5Z2M GTP 5.7971
128 1GDE GLU PLP 5.88235
129 1R4A GNP 6.06061
130 5MZI FYK 6.25
131 5MZI FAD 6.25
132 4LX0 BEF GDP 6.25
133 1WY7 SAH 6.28019
134 1FIQ FAD 6.39269
135 4BAS GNP 6.53266
136 2DPM SAM 6.61765
137 5OVL NAP 6.61765
138 1UJP CIT 6.64207
139 4LHW GNP 6.89655
140 3VC3 C6P 6.98529
141 3PC3 P1T 6.98529
142 3CX8 GSP 6.98529
143 1N62 FAD 7.22892
144 3TKA SAM 7.35294
145 1XHC FAD 7.35294
146 5UPK GNP 7.35294
147 1R18 SAH 7.92952
148 3CGB FAD 8.08823
149 6D6Y SAH 8.08823
150 4IV9 FAD 8.08823
151 3CY2 MB9 8.08823
152 4A22 TD4 8.08823
153 6H3O FAD 8.45588
154 1Q1R FAD 8.45588
155 4M37 SAH 8.45588
156 1EQ2 NAP 8.45588
157 2BNE U5P 8.71369
158 4D9M 0JO 9.55882
159 4HDO GNP 9.55882
160 2W83 GTP 10.3896
161 4XUC 43G 11.0092
162 4XUC SAM 11.0092
163 1FFU FAD 11.0429
164 5ERG SAM 11.7647
165 3CIF G3H 11.7647
166 3CF6 SP1 11.7647
167 2J59 GTP 12.0482
168 1O3Y GTP 12.0482
169 3GJX GTP 13.2353
170 4POO SAM 13.5
171 4OI4 ATP 14.3382
172 2C5L GTP 16.185
173 3CGD NAD 16.9118
174 3CGD COA 16.9118
175 3CGD FAD 16.9118
176 4Q9N NAI 16.9118
177 1UPT GTP 17.5439
178 5EE5 GTP 18.1287
179 5XC5 GTP 18.1818
180 1R2Q GNP 18.2353
181 1NFQ NAI 21.1538
182 5Y6Q FAD 21.3235
183 2F5Z FAD 34.375
Pocket No.: 5; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 110
This union binding pocket(no: 5) in the query (biounit: 6ar9.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2C94 TSF None
2 2FJK 13P 0.735294
3 1BH2 GSP 1.83824
4 5GSN FAD 1.83824
5 3LU1 NAD 1.83824
6 4NVP 7CH 1.91388
7 1IT7 GUN 2.20588
8 4U0O MTA 2.20588
9 4E5N NAD 2.20588
10 4X7Q 3YR 2.20588
11 6AM8 PLT 2.20588
12 2QG6 NMN 2.51256
13 2DKH FAD 2.57353
14 5VJE GOS 2.57353
15 4ONA UW1 2.57353
16 2C6Q IMP 2.57353
17 1OIV GDP 2.6178
18 2HV8 GTP 2.90698
19 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 2.94118
20 6C4A PYR 2.94118
21 2WYV NAD 3.06513
22 2YC5 6BC 3.07018
23 5LEF GTP 3.14136
24 1QO8 FAD 3.30882
25 3WYF GTP 3.30882
26 5H68 AGS 3.30882
27 4Y1B NAP 3.30882
28 4FZV SAM 3.30882
29 5K9B FMN 3.33333
30 2Y8E GNP 3.35196
31 2DTX BMA 3.40909
32 1UAD GNP 3.42857
33 1YZQ GNP 3.52941
34 5YB7 ORN 3.67647
35 5YB7 FAD 3.67647
36 3RNM FAD 4.04412
37 1B8O IMH 4.04412
38 1CX9 NHP 4.10448
39 4KAX GTP 4.14201
40 5DHF GNP 4.1958
41 5UWU GNP 4.1958
42 5UWH GNP 4.1958
43 5UWW GNP 4.1958
44 5UWR GNP 4.1958
45 5UWT GNP 4.1958
46 5UWI GNP 4.1958
47 5UWQ GNP 4.1958
48 4F07 FAD 4.21053
49 5OCG GNP 4.2328
50 5OF1 SAL 4.28571
51 1W73 NAP 4.30464
52 3TWO NDP 4.41176
53 5B3A 0JO 4.41176
54 3V1U NAD 4.41176
55 1PNO NAP 4.44444
56 1EK0 GNP 4.70588
57 1GRN GDP 4.71204
58 2QV7 ADP 4.77941
59 5VCV 1N1 5.14469
60 4N14 WR7 5.14706
61 1IBR GNP 5.14706
62 3ICT FAD 5.14706
63 5WDR GNP 5.26316
64 5DI3 GNP 5.40541
65 3QF7 ANP 5.51471
66 2OOR TXP 5.51471
67 3C56 PH4 5.51471
68 3M6W SAM 5.51471
69 1RM0 D6P 5.88235
70 2A0W DIH 5.88235
71 1RE8 BD2 5.88235
72 2WKQ GTP 5.88235
73 1V08 NTZ 5.88235
74 2YVJ FAD 6.42202
75 4HKP TKW 6.61765
76 1DJN ADP 6.61765
77 3QBT GNP 7.14286
78 1KSH GDP 7.23684
79 3E5H GNP 7.30337
80 5WO4 B7V 7.35294
81 3JUK UPG 7.35294
82 1UJ2 ADP 7.53968
83 1UJ2 C5P 7.53968
84 5WA0 MSS 7.72059
85 4PW9 MSS 7.72059
86 1DJL NAP 7.72947
87 3RAB GNP 8.28402
88 4EMJ FAD 8.45588
89 3TAY MN0 8.58896
90 1D4O NAP 8.69565
91 4ZI2 GNP 9.02256
92 1AKV FMN 9.52381
93 1ZSQ PIB 9.55882
94 4YSX FAD 9.57447
95 1PN0 FAD 9.92647
96 2UZI GTP 10.5263
97 1E6E FAD 10.9375
98 1J2J GTP 12.0482
99 2FH5 GTP 12.1495
100 5ZEC NAP 12.2807
101 5L92 MLA 13.9024
102 3FC4 EDO 13.9706
103 2RAB FAD 15.0735
104 2RAB NAD 15.0735
105 154L NAG NAG NAG 15.6757
106 5UKL SIX 16.129
107 3TLJ SAH 18.3824
108 5DIF GNP 21.0526
109 3WYG GTP 21.0526
110 5BV6 35G 29.6053
Pocket No.: 6; Query (leader) PDB : 6AR9; Ligand: 3L4; Similar sites found with APoc: 8
This union binding pocket(no: 6) in the query (biounit: 6ar9.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5KBE IPH 1.74672
2 3NT6 FAD 2.57353
3 3V4S ADP 3.30882
4 4KFU ACP 4.24528
5 3HNB 768 4.77941
6 2RGX AP5 5.33981
7 1E1O LYS 13.6029
8 4C3Y FAD 13.9706
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