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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 46 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 44 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 35 families.
1 4MZQ - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1VU; Similar ligands found: 155
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 1HE 0.888 0.945055
6 MLC 0.888 0.966292
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 CAO 0.868852 0.934066
13 COS 0.868852 0.944444
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 MYA 0.848485 0.988764
23 UCC 0.848485 0.988764
24 DCC 0.848485 0.988764
25 MFK 0.848485 0.988764
26 ST9 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 COO 0.837209 0.966292
32 MCA 0.837209 0.977528
33 CS8 0.835821 0.977778
34 COK 0.834646 0.944444
35 SOP 0.834646 0.966292
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 COW 0.824427 0.955556
42 IRC 0.824427 0.977273
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 CMX 0.80315 0.94382
51 SCO 0.80315 0.94382
52 2CP 0.80303 0.955556
53 2NE 0.8 0.945055
54 1CZ 0.8 0.955556
55 COF 0.796992 0.923913
56 2KQ 0.796992 0.966667
57 3CP 0.796992 0.944444
58 FAM 0.796875 0.923077
59 FCX 0.796875 0.913043
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 CIC 0.773723 0.944444
73 CCQ 0.773723 0.945652
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 F8G 0.741497 0.925532
87 1HA 0.739726 0.945055
88 NHQ 0.737931 0.955056
89 UCA 0.72549 0.966667
90 S0N 0.723404 0.923077
91 01K 0.722973 0.966292
92 7L1 0.721804 0.977528
93 COT 0.718121 0.944444
94 CA3 0.697368 0.944444
95 CO7 0.692857 0.966292
96 CA5 0.685897 0.904255
97 COD 0.671756 0.954545
98 93P 0.670886 0.934066
99 93M 0.660494 0.934066
100 COA PLM 0.655405 0.955556
101 PLM COA 0.655405 0.955556
102 HMG 0.653061 0.933333
103 5TW 0.631579 0.925532
104 4BN 0.631579 0.925532
105 OXT 0.629412 0.925532
106 191 0.612245 0.896907
107 JBT 0.60452 0.90625
108 BSJ 0.58046 0.913979
109 ASP ASP ASP ILE CMC NH2 0.572289 0.923077
110 PAP 0.558333 0.784091
111 PPS 0.532258 0.729167
112 SFC 0.518293 0.966667
113 RFC 0.518293 0.966667
114 A3P 0.508333 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.508197 0.923077
116 0WD 0.5 0.763441
117 PTJ 0.449275 0.842697
118 3AM 0.446281 0.761364
119 PUA 0.445161 0.793478
120 A22 0.437037 0.786517
121 A2D 0.432 0.775281
122 PAJ 0.430657 0.853933
123 3OD 0.428571 0.797753
124 SAP 0.427481 0.8
125 AGS 0.427481 0.8
126 ATR 0.427481 0.772727
127 ADP 0.421875 0.795455
128 A2R 0.419118 0.786517
129 YLP 0.418919 0.898876
130 AN2 0.418605 0.786517
131 OAD 0.414286 0.797753
132 NA7 0.414286 0.829545
133 BA3 0.414062 0.775281
134 HEJ 0.412214 0.795455
135 ATP 0.412214 0.795455
136 AP5 0.410853 0.775281
137 B4P 0.410853 0.775281
138 YLB 0.410596 0.898876
139 ADQ 0.410072 0.777778
140 48N 0.409396 0.802198
141 APR 0.409091 0.775281
142 2A5 0.409091 0.818182
143 AR6 0.409091 0.775281
144 5FA 0.409091 0.795455
145 AQP 0.409091 0.795455
146 ME8 0.408451 0.815217
147 APU 0.407895 0.76087
148 AT4 0.407692 0.808989
149 F2R 0.406452 0.836957
150 M33 0.40458 0.786517
151 9X8 0.404255 0.8
152 NDP 0.402597 0.763441
153 SRP 0.40146 0.808989
154 ANP 0.4 0.777778
155 ATP A A A 0.4 0.744444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 130
This union binding pocket(no: 1) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2CYE COA None
2 3R35 4CO None
3 3LQV ADE None
4 4YEF 4CQ None
5 5NJI 8Z2 None
6 5NGZ 2BG None
7 1BCJ NGA None
8 5N49 8LW None
9 3KV8 FAH None
10 1PTR PRB None
11 4ZQX ATP 1.38889
12 4R4U COA 2.08333
13 2Z49 AMG 2.08333
14 1GUA GNP 2.08333
15 2Z48 NGA 2.08333
16 4B16 NAG 2.08333
17 4Z87 GDP 2.08333
18 4LHW GNP 2.08333
19 4K49 HFQ 2.20588
20 4HZO COA 2.77778
21 4CL6 7SB 2.77778
22 5MUA GAL 2.77778
23 4WUP 3UF 2.77778
24 4ZRB COA 2.91971
25 4K4D HFQ 2.91971
26 4M20 COA 3.14961
27 1OYF MHN 3.30579
28 5KBZ 3B2 3.47222
29 2VDF OCT 3.47222
30 3AJ6 NGA 3.47222
31 3DDC GNP 3.47222
32 5E5U MLT 3.47222
33 4K81 GTP 3.47222
34 2C5L GTP 3.47222
35 2UZI GTP 3.84615
36 4LO2 GAL BGC 4.16667
37 5WDR GNP 4.16667
38 4ZGR NGA GAL 4.16667
39 3W6X HZP 4.16667
40 6EOM ALA LYS 4.16667
41 2NU8 COA 4.16667
42 3X1Z GNP 4.86111
43 4HDO GNP 4.86111
44 4DC2 ADE 4.86111
45 6D5M GNP 4.86111
46 6D5V GNP 4.86111
47 6D5G GNP 4.86111
48 6BVJ GNP 4.86111
49 6D5H GNP 4.86111
50 6D5L GNP 4.86111
51 6BVI GNP 4.86111
52 6BVL GNP 4.86111
53 6D5J GNP 4.86111
54 6BVK GNP 4.86111
55 6D56 GNP 4.86111
56 6BVM GNP 4.86111
57 6D5E GNP 4.86111
58 6D55 GNP 4.86111
59 6D59 GNP 4.86111
60 1NVV GNP 4.86111
61 1PDZ PGA 4.86111
62 4HDQ GNP 4.86111
63 1O9U ADZ 4.86111
64 5C8W PCG 4.8951
65 2ZQO NGA 5.38462
66 4MOB COA 5.55556
67 1OBD AMP 5.55556
68 3NBC LAT 5.55556
69 3UG4 AHR 5.55556
70 1H5R THM 5.55556
71 4KVG GTP 5.55556
72 1H5S TMP 5.55556
73 4G9N NGA 5.59441
74 1KNM LAT 6.15385
75 4GAH 0ET 6.25
76 1PN4 HDC 6.25
77 4HAT GNP 6.25
78 5UWU GNP 6.25
79 5UWP GNP 6.25
80 5DHF GNP 6.25
81 5UWW GNP 6.25
82 5UWH GNP 6.25
83 6CIT GNP 6.25
84 5UWR GNP 6.25
85 5DIF GNP 6.25
86 5UWO GNP 6.25
87 5DI9 GNP 6.25
88 5UWJ GNP 6.25
89 5UWS GNP 6.25
90 5UWI GNP 6.25
91 4WNB 4BN 6.25
92 5UWT GNP 6.25
93 5UWQ GNP 6.25
94 1A0J BEN 6.25
95 3BP1 GUN 6.25
96 5C9P FUC 6.25
97 1WA5 GTP 6.94444
98 1IBR GNP 6.94444
99 6ASZ GLN THR ALA ARG M3L SER 7.24638
100 2W5P CL8 7.63889
101 5OCG GNP 7.63889
102 6GR0 F8W 7.63889
103 6FA4 GNP 7.63889
104 5VLQ ANP 7.63889
105 5O2T GSP 7.63889
106 1ZX5 LFR 8.33333
107 1JPA ANP 8.33333
108 3WYF GTP 8.33333
109 3WYG GTP 8.33333
110 3AB4 THR 8.33333
111 2JC9 ADN 9.02778
112 1E96 GTP 9.02778
113 2V1O COA 9.72222
114 1COY AND 9.72222
115 1COY FAD 9.72222
116 2EUG URA 11.1111
117 3M1I GTP 11.1111
118 1LO8 4CA 11.3475
119 6AC9 ANP 11.8056
120 3GJX GTP 12.5
121 1WN3 HXC 13.2353
122 1DCP HBI 13.4615
123 4OUJ LBT 13.8889
124 6MJ7 ARG 14.5455
125 3F5O UOC COA 15.9722
126 4XBA GMP 15.9722
127 4HA6 FAD 16.6667
128 1VPM COA 19.4444
129 3BJK CIT 20.8333
130 4IEN COA 24.3056
Pocket No.: 2; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO DBH None
2 3PNA CMP None
3 3KO0 TFP None
4 5A89 ADP 2.77778
5 5A89 FMN 2.77778
6 5WSY 7UC 3.47222
7 3KUD GDP 3.47222
8 5HVJ ANP 3.47222
9 5JBE MAL 3.47222
10 1NF3 GNP 4.6875
11 3FXU TSU 4.86111
12 3CF6 SP1 4.86111
13 5UI2 SUC 4.86111
14 4RUS NAG 6.25
15 6F5W KG1 6.94444
16 6I6X TLA 6.94444
17 2D24 XYS XYS 7.63889
18 1MJT NAD 7.63889
19 5H9Y BGC BGC BGC BGC BGC 9.72222
20 1BC5 ACE ASN TRP GLU THR PHE 11.8056
21 5KJW 53C 21.5278
22 5KK4 44E 22.9167
Pocket No.: 3; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1UH4 GLC GLC GLC GLC GLC GLC 4.86111
2 1LVW TYD 6.25
3 2BVE PH5 8.40336
4 3ITJ FAD 10.4167
Pocket No.: 4; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3GD8 GOL 1.38889
2 2RCU BUJ 6.25
3 2BCG GER 6.94444
4 4F8L AES 9.02778
5 2QX0 PH2 13.1944
6 5FII PHE 18.6275
Pocket No.: 5; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z0N BCD None
2 4RJD TFP None
Pocket No.: 6; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 4mzq.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2UYQ SAM 2.77778
Pocket No.: 7; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 4mzq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2G30 ALA ALA PHE 4.16667
2 4RFM 3P6 6.94444
Pocket No.: 8; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 2
This union binding pocket(no: 8) in the query (biounit: 4mzq.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3VSV XYS 3.47222
2 3NJQ NJQ 4.86111
Pocket No.: 9; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 2
This union binding pocket(no: 9) in the query (biounit: 4mzq.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5H4S RAM 2.08333
2 1XXR MAN 10.559
Pocket No.: 10; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 2
This union binding pocket(no: 10) in the query (biounit: 4mzq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1EP2 ORO 6.94444
2 1EP2 FMN 6.94444
Pocket No.: 11; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 3
This union binding pocket(no: 11) in the query (biounit: 4mzq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6GW4 CHO 4.86111
2 5FUI APY 7.63889
3 3RWP ABQ 8.33333
Pocket No.: 12; Query (leader) PDB : 4MZQ; Ligand: 1VU; Similar sites found with APoc: 3
This union binding pocket(no: 12) in the query (biounit: 4mzq.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4JLS 3ZE 2.77778
2 4ZDM GLY 4.16667
3 1H82 FAD 5.55556
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