Receptor
PDB id Resolution Class Description Source Keywords
4MZQ 1.59 Å EC: 4.-.-.- BETA-ALANYL-COA:AMMONIA LYASE FROM CLOSTRIDIUM PROPIONICUM I WITH PROPIONYL-COA CLOSTRIDIUM PROPIONICUM HOT DOG FOLD LYASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURE OF CLOSTRIDIUM PR BETA-ALANYL-COA:AMMONIA LYASE, A NEW MEMBER OF THE FOLD" PROTEIN SUPERFAMILY. PROTEINS V. 82 2041 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1VU D:201;
I:201;
B:201;
K:201;
G:201;
L:201;
A:201;
E:201;
C:201;
F:201;
J:201;
H:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
823.597 C24 H40 N7 O17 P3 S CCC(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MZQ 1.59 Å EC: 4.-.-.- BETA-ALANYL-COA:AMMONIA LYASE FROM CLOSTRIDIUM PROPIONICUM I WITH PROPIONYL-COA CLOSTRIDIUM PROPIONICUM HOT DOG FOLD LYASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURE OF CLOSTRIDIUM PR BETA-ALANYL-COA:AMMONIA LYASE, A NEW MEMBER OF THE FOLD" PROTEIN SUPERFAMILY. PROTEINS V. 82 2041 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 4MZQ - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4MZQ - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4MZQ - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1VU; Similar ligands found: 149
No: Ligand ECFP6 Tc MDL keys Tc
1 1VU 1 1
2 IVC 0.903226 0.977273
3 BCO 0.903226 0.988636
4 3HC 0.903226 0.977273
5 MLC 0.888 0.966292
6 1HE 0.888 0.945055
7 ACO 0.885246 0.977528
8 HGG 0.88189 0.966292
9 CAA 0.880952 0.977273
10 SCA 0.874016 0.966292
11 3KK 0.870968 0.988636
12 COS 0.868852 0.944444
13 CAO 0.868852 0.934066
14 HXC 0.868217 0.988764
15 OXK 0.864 0.966292
16 FAQ 0.860465 0.966292
17 CO6 0.857143 0.988636
18 CO8 0.854962 0.988764
19 GRA 0.853846 0.966292
20 2MC 0.850394 0.945652
21 5F9 0.848485 0.988764
22 DCC 0.848485 0.988764
23 MFK 0.848485 0.988764
24 ST9 0.848485 0.988764
25 UCC 0.848485 0.988764
26 MYA 0.848485 0.988764
27 TGC 0.847328 0.955556
28 0T1 0.844262 0.965909
29 DCA 0.842975 0.965909
30 FYN 0.84127 0.965909
31 MCA 0.837209 0.977528
32 COO 0.837209 0.966292
33 CS8 0.835821 0.977778
34 SOP 0.834646 0.966292
35 COK 0.834646 0.944444
36 MC4 0.830769 0.935484
37 HDC 0.82963 0.988764
38 COA 0.829268 0.965909
39 CMC 0.828125 0.944444
40 1GZ 0.824427 0.955556
41 IRC 0.824427 0.977273
42 COW 0.824427 0.955556
43 BYC 0.824427 0.966292
44 30N 0.824 0.885417
45 BCA 0.818182 0.955556
46 A1S 0.815385 0.944444
47 ETB 0.813008 0.911111
48 AMX 0.809524 0.954545
49 YNC 0.804348 0.955556
50 SCO 0.80315 0.94382
51 CMX 0.80315 0.94382
52 2CP 0.80303 0.955556
53 2NE 0.8 0.945055
54 1CZ 0.8 0.955556
55 3CP 0.796992 0.944444
56 2KQ 0.796992 0.966667
57 COF 0.796992 0.923913
58 FCX 0.796875 0.913043
59 FAM 0.796875 0.923077
60 CAJ 0.793893 0.966292
61 4CA 0.791045 0.934066
62 HAX 0.790698 0.923077
63 4KX 0.789855 0.934783
64 8Z2 0.785714 0.977778
65 MRR 0.784173 0.988764
66 MRS 0.784173 0.988764
67 WCA 0.782609 0.945055
68 SCD 0.780303 0.94382
69 MCD 0.778626 0.944444
70 CA6 0.778626 0.877551
71 0ET 0.775362 0.966667
72 CCQ 0.773723 0.945652
73 CIC 0.773723 0.944444
74 NMX 0.772727 0.875
75 0FQ 0.768116 0.944444
76 4CO 0.768116 0.934066
77 DAK 0.765957 0.934783
78 NHM 0.764286 0.966667
79 NHW 0.764286 0.966667
80 UOQ 0.764286 0.966667
81 01A 0.76259 0.904255
82 1CV 0.757143 0.966292
83 YE1 0.755556 0.933333
84 HFQ 0.746479 0.923913
85 CA8 0.744526 0.877551
86 1HA 0.739726 0.945055
87 NHQ 0.737931 0.955056
88 UCA 0.72549 0.966667
89 S0N 0.723404 0.923077
90 01K 0.722973 0.966292
91 COT 0.718121 0.944444
92 CA3 0.697368 0.944444
93 CO7 0.692857 0.966292
94 CA5 0.685897 0.904255
95 COD 0.671756 0.954545
96 93P 0.670886 0.934066
97 93M 0.660494 0.934066
98 PLM COA 0.655405 0.955556
99 COA PLM 0.655405 0.955556
100 COA MYR 0.655405 0.955556
101 HMG 0.653061 0.933333
102 4BN 0.631579 0.925532
103 5TW 0.631579 0.925532
104 OXT 0.629412 0.925532
105 191 0.612245 0.896907
106 JBT 0.60452 0.90625
107 BSJ 0.58046 0.913979
108 PAP 0.558333 0.784091
109 PPS 0.532258 0.729167
110 RFC 0.518293 0.966667
111 SFC 0.518293 0.966667
112 ACE SER ASP ALY THR NH2 COA 0.510753 0.923077
113 A3P 0.508333 0.772727
114 0WD 0.5 0.763441
115 PTJ 0.449275 0.842697
116 3AM 0.446281 0.761364
117 PUA 0.445161 0.793478
118 A22 0.437037 0.786517
119 A2D 0.432 0.775281
120 PAJ 0.430657 0.853933
121 3OD 0.428571 0.797753
122 SAP 0.427481 0.8
123 AGS 0.427481 0.8
124 ATR 0.427481 0.772727
125 ADP 0.421875 0.795455
126 A2R 0.419118 0.786517
127 YLP 0.418919 0.898876
128 AN2 0.418605 0.786517
129 NA7 0.414286 0.829545
130 OAD 0.414286 0.797753
131 BA3 0.414062 0.775281
132 ATP 0.412214 0.795455
133 AP5 0.410853 0.775281
134 B4P 0.410853 0.775281
135 YLB 0.410596 0.898876
136 ADQ 0.410072 0.777778
137 48N 0.409396 0.802198
138 APR 0.409091 0.775281
139 AQP 0.409091 0.795455
140 5FA 0.409091 0.795455
141 2A5 0.409091 0.818182
142 AR6 0.409091 0.775281
143 ME8 0.408451 0.815217
144 APU 0.407895 0.76087
145 M33 0.40458 0.786517
146 NDP 0.402597 0.763441
147 SRP 0.40146 0.808989
148 ATP A A A 0.4 0.744444
149 ANP 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CYE COA 0.00000001757 0.59855 None
2 3LQV ADE 0.002745 0.46021 None
3 4YEF 4CQ 0.0146 0.42971 None
4 5NJI 8Z2 0.0001206 0.42954 None
5 5NGZ 2BG 0.008322 0.42635 None
6 5N49 8LW 0.01588 0.41064 None
7 1PTR PRB 0.02207 0.40153 None
8 4R4U COA 0.0004343 0.44406 2.08333
9 4K49 HFQ 0.0000502 0.40645 2.20588
10 4CL6 7SB 0.0001817 0.45077 2.77778
11 4HZO COA 0.0002979 0.41511 2.77778
12 5MUA GAL 0.01585 0.40628 2.77778
13 4ZRB COA 0.000009713 0.529 2.91971
14 4K4D HFQ 0.00001096 0.51047 2.91971
15 4M20 COA 0.0001072 0.44488 3.14961
16 1OYF MHN 0.0233 0.40506 3.30579
17 2VDF OCT 0.009403 0.43117 3.47222
18 3AJ6 NGA 0.01242 0.42012 3.47222
19 2UZI GTP 0.004242 0.41834 3.84615
20 4LO2 GAL BGC 0.0004607 0.50341 4.16667
21 4ZGR NGA GAL 0.009643 0.42496 4.16667
22 1N4W FAD 0.02682 0.40209 4.16667
23 1O9U ADZ 0.02182 0.40868 4.86111
24 2ZQO NGA 0.009594 0.4248 5.38462
25 4MOB COA 0.000001547 0.50767 5.55556
26 1OBD AMP 0.004098 0.45206 5.55556
27 4KVG GTP 0.004929 0.41546 5.55556
28 4G9N NGA 0.01157 0.42307 5.59441
29 1PN4 HDC 0.000000252 0.51909 6.25
30 4GAH 0ET 0.000001326 0.49996 6.25
31 4WNB 4BN 0.004479 0.41213 6.25
32 5UWT GNP 0.006462 0.41177 6.25
33 3BP1 GUN 0.0257 0.40235 6.25
34 2WZ5 MET 0.04042 0.40477 6.94444
35 2W5P CL8 0.01201 0.42548 7.63889
36 5MX4 HPA 0.02599 0.40114 7.63889
37 1ZX5 LFR 0.007277 0.42798 8.33333
38 1JPA ANP 0.01747 0.42702 8.33333
39 3WYF GTP 0.005094 0.41786 8.33333
40 2V1O COA 0.0000001446 0.53417 9.72222
41 2EUG URA 0.005757 0.44289 11.1111
42 3M1I GTP 0.004469 0.4189 11.1111
43 3GJX GTP 0.005218 0.41591 12.5
44 1WN3 HXC 0.00007429 0.44621 13.2353
45 4OUJ LBT 0.001182 0.47708 13.8889
46 3F5O UOC COA 0.0001131 0.4916 15.9722
47 4XBA GMP 0.01356 0.40152 15.9722
48 1VPM COA 0.0009942 0.40748 19.4444
49 3BJK CIT 0.0000002657 0.48663 20.8333
50 4IEN COA 0.0000003048 0.57507 24.3056
Pocket No.: 2; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4mzq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: 7
This union binding pocket(no: 8) in the query (biounit: 4mzq.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SAO DBH 0.02995 0.4 None
2 5WSY 7UC 0.01123 0.41373 3.47222
3 5JBE MAL 0.01898 0.41028 3.47222
4 3W6X HZP 0.01405 0.41528 4.16667
5 2D24 XYS XYS 0.005297 0.43685 7.63889
6 1BC5 ACE ASN TRP GLU THR PHE 0.008299 0.42026 11.8056
7 5KJW 53C 0.01906 0.41004 21.5278
Pocket No.: 9; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4mzq.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4mzq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4mzq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4mzq.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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