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Receptor
PDB id Resolution Class Description Source Keywords
3PC3 1.55 Å EC: 4.2.1.22 FULL LENGTH STRUCTURE OF CYSTATHIONINE BETA-SYNTHASE FROM DR IN COMPLEX WITH AMINOACRYLATE DROSOPHILA MELANOGASTER CBS SYNTHASE PLP HEME AMINOACRYLATE LYASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE ACTIVATION AND REGUL CYSTATHIONINE BETA-SYNTHASE (CBS) DOMAINS IN CYSTAT {BETA}-SYNTHASE. PROC.NATL.ACAD.SCI.USA V. 107 20958 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:701;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
P1T A:702;
Valid;
none;
submit data
318.22 C11 H15 N2 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PC3 1.55 Å EC: 4.2.1.22 FULL LENGTH STRUCTURE OF CYSTATHIONINE BETA-SYNTHASE FROM DR IN COMPLEX WITH AMINOACRYLATE DROSOPHILA MELANOGASTER CBS SYNTHASE PLP HEME AMINOACRYLATE LYASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE ACTIVATION AND REGUL CYSTATHIONINE BETA-SYNTHASE (CBS) DOMAINS IN CYSTAT {BETA}-SYNTHASE. PROC.NATL.ACAD.SCI.USA V. 107 20958 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PC3 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 3PC4 - KOU C11 H15 N2 O8 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PC3 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 3PC4 - KOU C11 H15 N2 O8 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PC3 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 3PC4 - KOU C11 H15 N2 O8 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P1T; Similar ligands found: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 P1T 1 1
2 PLG 0.651515 0.890625
3 HEY 0.643836 0.923077
4 3LM 0.635135 0.867647
5 5PA 0.628571 0.878788
6 PDD 0.623188 0.875
7 PDA 0.623188 0.875
8 PP3 0.623188 0.875
9 IK2 0.614286 0.850746
10 TLP 0.605634 0.875
11 2BO 0.605634 0.875
12 PLS 0.605634 0.920635
13 2BK 0.605634 0.875
14 IN5 0.602941 0.84375
15 C6P 0.597222 0.920635
16 PPD 0.597222 0.920635
17 PY5 0.589041 0.865672
18 PLA 0.589041 0.865672
19 LPI 0.586667 0.828571
20 PMG 0.586667 0.84058
21 PGU 0.573333 0.892308
22 7XF 0.573333 0.892308
23 CBA 0.573333 0.835821
24 ILP 0.573333 0.848485
25 PDG 0.573333 0.892308
26 PMP 0.571429 0.825397
27 QLP 0.565789 0.84058
28 PMH 0.561644 0.679487
29 PY6 0.558442 0.84058
30 76U 0.558442 0.850746
31 PXP 0.555556 0.761905
32 ORX 0.551282 0.878788
33 N5F 0.551282 0.878788
34 EA5 0.551282 0.852941
35 PSZ 0.551282 0.774648
36 PL4 0.55 0.878788
37 33P 0.547945 0.80303
38 PL2 0.545455 0.760563
39 PE1 0.544304 0.878788
40 GT1 0.538462 0.686567
41 KAM 0.536585 0.823529
42 7TS 0.532468 0.753247
43 RW2 0.530864 0.909091
44 PXG 0.530864 0.833333
45 PLP 2KZ 0.513158 0.888889
46 DCS 0.506329 0.74026
47 AQ3 0.494253 0.865672
48 PPG 0.488095 0.850746
49 9YM 0.487805 0.808824
50 PL8 0.470588 0.833333
51 RMT 0.465116 0.820895
52 1D0 0.460674 0.826087
53 0JO 0.460526 0.828125
54 7B9 0.45977 0.869565
55 PLR 0.446154 0.671875
56 AN7 0.44 0.746032
57 FOO 0.434211 0.78125
58 CAN PLP 0.430233 0.8
59 PLP 0.426471 0.714286
60 EVM 0.425 0.787879
61 4LM 0.423077 0.784615
62 PZP 0.42029 0.71875
63 LCS 0.416667 0.683544
64 P0P 0.414286 0.714286
65 FEV 0.4125 0.772727
66 Z98 0.404762 0.80597
67 GBC PLP 0.404494 0.791045
68 GAB PLP 0.404494 0.791045
69 0LD 0.4 0.662791
70 F0G 0.4 0.738462
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PC3; Ligand: P1T; Similar sites found with APoc: 97
This union binding pocket(no: 1) in the query (biounit: 3pc3.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5G6U TRP 1.14943
2 4B2D FBP 1.70778
3 1U1J MET 1.70778
4 2GND MAN 1.98413
5 1Q8V MAN MAN MAN 1.98413
6 2VHL GLP 2.0202
7 3OBT SLB 2.07373
8 3CL7 HYN 2.27273
9 1JP4 AMP 2.27273
10 4K91 SIN 2.31214
11 5XJ7 87O 2.48756
12 2ZL4 ALA ALA ALA ALA 2.55102
13 1QXA GLY GLY GLY 2.55319
14 5YU3 NAD 2.61628
15 5YU3 PRO 2.61628
16 1HGX 5GP 2.73224
17 1WUU GLA 2.75689
18 5NE2 DGL 2.8777
19 1QB7 ADE 2.9661
20 4WXJ GLU 2.97398
21 3OZG SSI 3.2
22 5BSH PRO 3.2491
23 1TL2 NDG 3.38983
24 2Z4T C5P 3.50195
25 1XTT U5P 3.7037
26 1T36 ORN 3.79507
27 4P86 5GP 3.82514
28 2F7A BEZ 3.87931
29 5X3R 7Y3 3.90244
30 2J5V PCA 4.08719
31 1M5W DXP 4.11523
32 4ZNO SUC 4.1791
33 1PZM 5GP 4.2654
34 2CZL TLA 4.41176
35 3ACC 5GP 4.41989
36 1UPF URF 4.46429
37 3GD8 GOL 4.4843
38 1W7F ICT 4.56026
39 4JLS 3ZE 4.60526
40 1KSK URA 4.70085
41 2OG2 MLI 4.73538
42 4USS GSH 4.74383
43 1U1I NAD 4.84694
44 6CS9 PIO 4.87805
45 4ZM4 PLP 4.9217
46 5VJN IR8 5.34759
47 5VJN ADE 5.34759
48 6ACS CIT 5.42636
49 1O5O U5P 5.42986
50 5DNC ASN 6.26186
51 2ZUX RAM 6.45161
52 3DRW AMP 6.54008
53 2HYR BGC GLC 6.55738
54 4D9M 0JO 6.78392
55 6AR9 3L4 6.98529
56 4P83 U5P 7.21063
57 4Y4V DAL 7.37463
58 1MZV AMP 7.65957
59 1P19 IMP 7.69231
60 3I7S PYR 7.87671
61 2JKY 5GP 8.4507
62 4QYS PLP SEP 8.59729
63 4QYS PLR 8.59729
64 3F4F UMP 8.98204
65 3MBI HSX 9.05923
66 4D9C PMP 9.06433
67 1H74 ILE 9.67742
68 4FC7 NAP 9.74729
69 4FC7 COA 9.74729
70 4HZO COA 9.74843
71 2BES RES 9.88372
72 1VB3 KPA 10.0467
73 5EOO CIT 10.566
74 1W8S FBP 10.6464
75 1XXA ARG 11.5385
76 1CX9 NHP 12.0907
77 6CUZ FEV 12.1134
78 6AMI TRP 12.1212
79 3LN9 FLC 12.2302
80 6AM8 PLT 12.3737
81 6AM8 TRP 12.3737
82 2AWN ADP 12.8609
83 1DQN IMU 13.913
84 2JBH 5GP 16
85 2WC1 FMN 16.4835
86 5Z2L NDP 18.3673
87 3B8I OXL 19.5122
88 1PTR PRB 20
89 3KO0 TFP 20.7921
90 5C2N NAG 20.8333
91 5B3A 0JO 24.6787
92 1J0D 5PA 25.2199
93 3L6R MLI 26.3006
94 3L6C MLI 27.7286
95 1V7C HEY 29.6296
96 1GG6 APL 31.9588
97 5I7A 68Q 48.773
Pocket No.: 2; Query (leader) PDB : 3PC3; Ligand: P1T; 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: 3pc3.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3PC3; Ligand: P1T; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 3pc3.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q8O MAN MMA 1.98413
2 3FXU TSU 2.29508
3 2FCR FMN 3.46821
4 1LNX URI 9.87654
5 2HJ4 PNZ 11.9114
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