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Receptor
PDB id Resolution Class Description Source Keywords
3ZRR 1.99 Å EC: 2.6.1.51 CRYSTAL STRUCTURE AND SUBSTRATE SPECIFICITY OF A THERMOPHILI ARCHAEAL SERINE : PYRUVATE AMINOTRANSFERASE FROM SULFOLOBUSS OLFATARICUS SULFOLOBUS SOLFATARICUS TRANSFERASE
Ref.: CRYSTAL STRUCTURE AND SUBSTRATE SPECIFICITY OF THE THERMOPHILIC SERINE:PYRUVATE AMINOTRANSFERASE FROM SULFOLOBUS SOLFATARICUS ACTA CRYSTALLOGR.,SECT.D V. 68 763 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1384;
A:1385;
A:1386;
B:1384;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
PXG A:470;
B:470;
Valid;
Valid;
none;
none;
submit data
368.278 C15 H17 N2 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZRR 1.99 Å EC: 2.6.1.51 CRYSTAL STRUCTURE AND SUBSTRATE SPECIFICITY OF A THERMOPHILI ARCHAEAL SERINE : PYRUVATE AMINOTRANSFERASE FROM SULFOLOBUSS OLFATARICUS SULFOLOBUS SOLFATARICUS TRANSFERASE
Ref.: CRYSTAL STRUCTURE AND SUBSTRATE SPECIFICITY OF THE THERMOPHILIC SERINE:PYRUVATE AMINOTRANSFERASE FROM SULFOLOBUS SOLFATARICUS ACTA CRYSTALLOGR.,SECT.D V. 68 763 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZRR - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZRR - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZRR - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PXG; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 PXG 1 1
2 GBC PLP 0.670732 0.95
3 GAB PLP 0.670732 0.95
4 PSZ 0.641975 0.892308
5 PLG 0.551282 0.873016
6 PLA 0.542169 0.820895
7 PDA 0.530864 0.887097
8 PP3 0.530864 0.887097
9 PDD 0.530864 0.887097
10 P1T 0.530864 0.833333
11 C6P 0.53012 0.873016
12 RW2 0.52809 0.835821
13 IK2 0.52439 0.833333
14 5PA 0.518072 0.861538
15 PMH 0.518072 0.753425
16 PLS 0.518072 0.873016
17 2BO 0.518072 0.887097
18 2BK 0.518072 0.887097
19 TLP 0.518072 0.887097
20 PPD 0.511905 0.873016
21 7TS 0.511628 0.714286
22 CBA 0.511628 0.846154
23 PY5 0.505882 0.820895
24 QLP 0.505747 0.797101
25 PMG 0.505747 0.797101
26 PDG 0.494253 0.846154
27 ILP 0.494253 0.859375
28 7XF 0.494253 0.846154
29 PGU 0.494253 0.846154
30 IN5 0.493827 0.854839
31 LPI 0.488636 0.785714
32 PY6 0.483146 0.797101
33 HEY 0.483146 0.820895
34 76U 0.483146 0.833333
35 AQ3 0.479167 0.936508
36 N5F 0.477778 0.833333
37 EA5 0.477778 0.808824
38 ORX 0.477778 0.833333
39 3LM 0.477778 0.797101
40 PL8 0.473118 0.767123
41 PE1 0.472527 0.833333
42 33P 0.470588 0.84127
43 PXP 0.466667 0.8
44 PL4 0.462366 0.833333
45 PMP 0.460526 0.866667
46 DCS 0.455556 0.723684
47 PL2 0.455556 0.742857
48 GT1 0.454545 0.71875
49 KAM 0.452632 0.833333
50 7B9 0.447917 0.8
51 1D0 0.434343 0.921875
52 0LD 0.433962 0.707317
53 ACZ PLP 0.43 0.890625
54 TZA PLP 0.43 0.890625
55 9YM 0.425532 0.818182
56 PLR 0.413333 0.704918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZRR; Ligand: PXG; Similar sites found with APoc: 160
This union binding pocket(no: 1) in the query (biounit: 3zrr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4ADC PLP 1.30208
2 5G4J EXT 1.30208
3 1B9I PXG 1.30208
4 4ZAH T5K 1.5625
5 6EWR PMP 1.5625
6 5W6Y TRP 1.58228
7 1FDJ 2FP 1.65289
8 1FDJ 13P 1.65289
9 3NUB UD0 1.67131
10 1DJ9 KAM 1.82292
11 1O69 X04 1.82292
12 5W70 9YM 1.82292
13 2ZXI FAD 1.82292
14 1LC8 33P 1.92308
15 6DND PLP 2.08333
16 3FQ8 PMP 2.08333
17 4AOA IK2 2.08333
18 1AJS PLA 2.08333
19 2X5D PLP 2.08333
20 2OAT PFM 2.08333
21 2PO3 T4K 2.08333
22 4HVK PMP 2.09424
23 3FRK TQP 2.14477
24 4XDA RIB 2.26537
25 3ZQE DXC 2.29508
26 5DDW 5B6 2.34375
27 4RKC PMP 2.34375
28 1TOI HCI 2.34375
29 2CJH AKG 2.60417
30 1DFO PLG 2.86458
31 2FNU PMP UD1 2.93333
32 2XZ9 PYR 3.08642
33 1GEX PLP HSA 3.08989
34 6FYQ PLP 3.125
35 5KGS 6SR 3.125
36 4UOX PLP 3.125
37 4UOX PUT 3.125
38 4UOX PLP PUT 3.125
39 3GWZ SAH 3.25203
40 4B52 RDF 3.28947
41 5ZDN CDP 3.31754
42 4WXG 2BO 3.38542
43 5W19 9TD 3.38542
44 4K2M O1G 3.38542
45 3BS8 PMP 3.38542
46 6FK3 PPI 3.38542
47 4FL0 PLP 3.38542
48 3T7V MD0 3.42857
49 1XI9 PLP 3.44828
50 6C92 EQJ 3.45745
51 6C8T EQJ 3.45745
52 6C9B EGV 3.45745
53 2X5F PLP 3.64583
54 1SFF IK2 3.64583
55 3CQ5 PMP 3.79404
56 4E3Q PMP 3.90625
57 3A8U PLP 3.90625
58 4UHO PLP 3.90625
59 4B98 PXG 3.90625
60 4ZM4 PLP 3.90625
61 5W71 9YM 3.90625
62 5W71 PLP 3.90625
63 4ZM4 P3B 3.90625
64 3GDN MXN 3.90625
65 1CZA G6P 3.90625
66 3WGC PLG 4.10557
67 1WYV PLP AOA 4.16667
68 2ZC0 PMP 4.16667
69 4JE5 PMP 4.16667
70 3BWN PMP 4.16667
71 1VBH PEP 4.16667
72 3BWN PMP PHE 4.16667
73 4JE5 PLP 4.16667
74 1C7O PPG 4.16667
75 6CD1 PLS 4.42708
76 6CD1 PLG 4.42708
77 1ZC9 PMP 4.42708
78 1OXO IK2 4.42708
79 4A59 AMP 4.42708
80 6BKA FMN 4.54545
81 4BA5 PXG 4.57516
82 2WK9 PLG 4.6875
83 2WK9 PLP 4.6875
84 6CBN OZY 4.6875
85 1U08 PLP 4.6875
86 3EI9 PL6 4.6875
87 5G09 6DF 4.6875
88 5YKT PMP 4.6875
89 3ITJ CIT 4.73373
90 6ECG PM9 4.94792
91 5K8B PDG 4.94792
92 2TPL HPP 4.94792
93 1UU1 PMP HSA 5.07463
94 2VAR KDF 5.11182
95 2VAR KDG 5.11182
96 5GP0 GPP 5.36913
97 4ZSY RW2 5.46875
98 2R5C C6P 5.72917
99 2R5E QLP 5.72917
100 4E1O PLP PVH 5.72917
101 2R2N PMP 5.72917
102 2ZYJ PGU 5.72917
103 2HOX P1T 5.72917
104 2R2N KYN 5.72917
105 1CL2 PPG 5.72917
106 3A6T 8OG 6.20155
107 1JS3 PLP 142 6.77083
108 3DR4 G4M 6.77083
109 4R5Z SIN 7.35695
110 4R5Z PMP 7.35695
111 1GCK ASP PLP 7.8125
112 1E5F PLP 8.07292
113 5M3Z PLP 8.33333
114 5M3Z PY6 8.33333
115 5M3Z NLE 8.33333
116 4LNL PLG 8.40841
117 4LNL 2BO 8.40841
118 4LNL 2BK 8.40841
119 3PD6 PMP 8.59375
120 3PDB PMP 8.59375
121 2ZFZ ARG 8.86076
122 5TXR PLP 8.9613
123 2HK1 FUD 9.06149
124 5WYF ILP 9.11458
125 1M7Y PPG 9.11458
126 1MLY ACZ PLP 9.11458
127 1GDE GLU PLP 9.375
128 4M2K PLP 9.63542
129 2XBN PMP 9.63542
130 1PMO PLR 9.89583
131 1ELU PDA 9.89583
132 1ELU CSS 9.89583
133 6CBO DOW 9.89583
134 5ZI9 FLC 10
135 4ZUL UN1 10.1562
136 4AZJ SEP PLP 10.2778
137 3RNM FAD 10.3448
138 1FC4 AKB PLP 10.6771
139 5GVL GI8 10.6771
140 5GVL PLG 10.6771
141 6C3C EJ1 11.1979
142 2JG1 TA6 12.7604
143 3VP6 HLD 13.0208
144 5X30 7XF 13.0208
145 5X30 4LM 13.0208
146 5X2Z 3LM 13.0208
147 1LW4 PLP 14.121
148 1LW4 TLP 14.121
149 2OGA PGU 14.5833
150 3B8X G4M 15.1042
151 5U23 TQP 17.9688
152 5VEQ PMP 19.7917
153 2FYF PLP 25
154 4IY7 KOU 26.8229
155 4IY7 0JO 26.8229
156 4IYO 0JO 26.8229
157 6CZY PMP 31.5104
158 2Z9V PXM 40.8854
159 1M32 PLP 42.3497
160 1VJO PLP 46.0938
Pocket No.: 2; Query (leader) PDB : 3ZRR; Ligand: PXG; 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: 3zrr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3ZRR; Ligand: PXG; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 3zrr.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3A9Y CYS 1.5625
2 2BJK NAD 1.5625
3 3IWK NAD 2.08333
4 4L80 OXL 2.87356
5 5IWQ PLP 3.125
6 2DBX GLU 3.15789
7 5LXB 7A9 3.30579
8 2CUN 3PG 4.39024
9 2F5Z FAD 4.6875
10 4MA6 28E 5.09554
11 5CSS G3P 6.63717
12 2ZJ1 ARJ 7.29167
13 2ZJ1 NAD 7.29167
14 1LTI GAL 8.73786
15 1LTT GAL BGC 8.73786
16 1LT3 GAL BGC 8.73786
17 2CI5 HCS 8.80282
18 5CC2 CKA 12.0755
Pocket No.: 4; Query (leader) PDB : 3ZRR; Ligand: PXG; 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: 3zrr.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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