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Receptor
PDB id Resolution Class Description Source Keywords
4FGC 2.5 Å EC: 1.7.1.13 CRYSTAL STRUCTURE OF ACTIVE SITE MUTANT C55A OF NITRILE REDU QUEF, BOUND TO SUBSTRATE PREQ0 BACILLUS SUBTILIS SUBSP. SUBTILIS BETA BARREL PTERIN BINDING FOLD TUNNEL FOLD TRNA MODIFICAENZYME 7-CYANO-7-DEAZAGUANINE (PREQ0) BINDING NADPH BINDIOXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF BIOLOGICAL NITRILE REDUCTION. J.BIOL.CHEM. V. 287 30560 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:202;
B:204;
C:202;
C:203;
D:202;
D:203;
E:202;
E:203;
Part of Protein;
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;
none;
submit data
40.078 Ca [Ca+2...
PE4 B:203;
Invalid;
none;
submit data
354.436 C16 H34 O8 CCOCC...
PQ0 B:201;
C:201;
D:201;
E:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
175.147 C7 H5 N5 O c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FGC 2.5 Å EC: 1.7.1.13 CRYSTAL STRUCTURE OF ACTIVE SITE MUTANT C55A OF NITRILE REDU QUEF, BOUND TO SUBSTRATE PREQ0 BACILLUS SUBTILIS SUBSP. SUBTILIS BETA BARREL PTERIN BINDING FOLD TUNNEL FOLD TRNA MODIFICAENZYME 7-CYANO-7-DEAZAGUANINE (PREQ0) BINDING NADPH BINDIOXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF BIOLOGICAL NITRILE REDUCTION. J.BIOL.CHEM. V. 287 30560 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4FGC - PQ0 C7 H5 N5 O c1c(c2c([n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4FGC - PQ0 C7 H5 N5 O c1c(c2c([n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4FGC - PQ0 C7 H5 N5 O c1c(c2c([n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PQ0; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 PQ0 1 1
2 PRF 0.509434 0.857143
3 FDB 0.5 0.954545
4 2KA 0.482143 0.857143
5 DX6 0.415385 0.857143
6 DX7 0.409091 0.914894
7 JU2 0.40678 0.877551
8 Q0K 0.40625 0.893617
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FGC; Ligand: PQ0; Similar sites found with APoc: 166
This union binding pocket(no: 1) in the query (biounit: 4fgc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1NBU PH2 None
2 5OVK NDP None
3 5KK4 44E None
4 2JAP NDP None
5 4BJ8 BTN None
6 2JAH NDP None
7 3A28 NAD None
8 4GV8 DUP 1.21212
9 5OVL NAP 1.21212
10 5BW4 SAM 1.21212
11 1GS5 NLG 1.21212
12 1GS5 ANP 1.21212
13 1DUB CAA 1.21212
14 3P48 DUP 1.36054
15 1A27 NAP 1.81818
16 5TO8 7FM 1.81818
17 3H8V ATP 1.81818
18 5L95 AMP 1.81818
19 2PID YSA 2.42424
20 3AB1 FAD 2.42424
21 4ZCC FAD 2.42424
22 3O03 NAP 2.42424
23 3DER ALA LYS 2.42424
24 1LH0 ORO 2.42424
25 3HDY FDA 3.0303
26 3HDY FAD 3.0303
27 3HDY GDU 3.0303
28 1U00 GLU LEU PRO PRO VAL LYS ILE HIS CYS 3.0303
29 4EZW ASN ARG LEU LEU LEU THR GLY 3.0303
30 1DMY AZM 3.0303
31 4COQ SAN 3.0303
32 2JL1 NAP 3.0303
33 6EJI UD2 3.0303
34 4URF NAD 3.0303
35 4MO2 FDA 3.63636
36 4MO2 FAD 3.63636
37 5Y5Q DUT 3.63636
38 4XJC TTP 3.63636
39 4EN4 GT0 3.63636
40 4EN4 ATP 3.63636
41 4EN4 GT1 3.63636
42 1L1E SAH 3.63636
43 4WW8 VD9 3.63636
44 3FW3 ETS 3.63636
45 5I39 FAD 3.63636
46 3LKZ SFG 3.63636
47 4YGF AZM 3.63636
48 2YCH ATP 3.63636
49 3FXU TSU 3.63636
50 4B7X NAP 3.63636
51 1H5Q NAP 3.63636
52 1SUW NAP 3.63636
53 2Z6D FMN 3.84615
54 4WUJ FMN 4.08163
55 1A8R GTP 4.24242
56 3BL7 DD1 4.24242
57 4OOP DUP 4.24242
58 1ST0 GTG 4.24242
59 5KBZ 3B2 4.24242
60 6HOY TSN 4.24242
61 3WQT ANP 4.24242
62 3V1U NAD 4.24242
63 3VHE 42Q 4.24242
64 4G7A AZM 4.24242
65 5EJ2 NAD 4.24242
66 5WA0 MSS 4.24242
67 3LL9 ADP 4.24242
68 5FIT AP2 4.7619
69 1OPK P16 4.84848
70 3GF4 FAD 4.84848
71 2WE0 UMP 4.84848
72 3QJ4 FAD 4.84848
73 4QED NAP 4.84848
74 2J4K U5P 4.84848
75 5DQ8 FLF 4.84848
76 6CEN SAM 4.84848
77 1UZN NAP 5.45455
78 3SFI 3SF 5.45455
79 4OHU 2TK 5.45455
80 4OHU NAD 5.45455
81 6CI9 NAP 5.45455
82 1E3W NAD 5.45455
83 5CX6 CDP 5.45455
84 5N5S NAP 5.45455
85 1E6W NAD 5.45455
86 5XFV FMN 5.45455
87 1SQL GUN 5.47945
88 4NTM 2K8 5.78512
89 4NTK ZSP 5.78512
90 5SVV FMN 5.83942
91 1UUO FMN 6.06061
92 1UUO ORO 6.06061
93 1UUO BRF 6.06061
94 5AVF TAU 6.06061
95 4EWH T77 6.06061
96 6CAY ERG 6.06061
97 3ZG6 APR 6.06061
98 2CWH PYC 6.06061
99 6EV2 BGC 6.06061
100 1JV1 UD1 6.06061
101 4NBW NAD 6.06061
102 3EMY IVA VAL VAL STA ALA STA 6.07903
103 5WA9 9ZD 6.20155
104 5VM0 9EG 6.25
105 4NDO ATP 6.2963
106 3A4T SFG 6.66667
107 4PO2 ASN ARG LEU LEU LEU THR GLY 6.66667
108 4CS9 AMP 6.66667
109 4CTA ATP 6.66667
110 3RUV ANP 6.66667
111 4TWL ASC 6.66667
112 2BGM NAJ 6.66667
113 2V0U FMN 6.84932
114 1SJN DUP 7.64706
115 4JSR 1NQ 7.87879
116 1EP2 ORO 7.87879
117 2RH4 EMO 7.87879
118 4X5S AZM 7.87879
119 5ULP KB1 7.87879
120 1EP2 FMN 7.87879
121 3NKS FAD 7.87879
122 3N1S 5GP 8.40336
123 3FSY SCA 8.43373
124 1N62 FAD 8.48485
125 2Q4H AMP 8.48485
126 3O26 NDP 8.48485
127 3B1M KRC 9.09091
128 3GDH SAH 9.09091
129 4B7P 9UN 9.09091
130 3G9E RO7 9.09091
131 2PK3 A2R 9.09091
132 1TT8 PHB 9.14634
133 2OL1 UMP 9.52381
134 3WBF NAP 9.69697
135 3T50 FMN 10.1562
136 4XBA 5GP 10.303
137 1Y13 BIO 10.303
138 4FC7 NAP 10.303
139 4FC7 COA 10.303
140 1FM9 570 10.303
141 1RDT 570 10.303
142 5E2N V14 10.303
143 3KLL MAL 10.303
144 5TK8 7D5 10.303
145 4XBA GMP 10.303
146 6A5Y 9CR 10.303
147 3KAL HGS 10.303
148 5ERR ADP 10.9091
149 2BMB PMM 10.9091
150 2DTX BMA 12.1212
151 5HI5 63Q 12.1212
152 1OVD FMN 12.7273
153 1OVD ORO 12.7273
154 1N9L FMN 12.844
155 3A4V NAD 13.3333
156 3A4V PYR 13.3333
157 3B82 NAD 13.9394
158 5CJF 520 13.9394
159 5G4J EXT 15.1515
160 3OIX FMN 15.1515
161 1WUR 8DG 16.3636
162 1NE7 16G 17.5758
163 5EFW FMN 18.3333
164 4KXQ APR 20
165 5Z5I XYP 20
166 3C1M ANP 23.0303
Pocket No.: 2; Query (leader) PDB : 4FGC; Ligand: PQ0; 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: 4fgc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4FGC; Ligand: PQ0; Similar sites found with APoc: 46
This union binding pocket(no: 3) in the query (biounit: 4fgc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2IFW ACE PHE LYS PHE PSA LEU AAR None
2 4B4U NAP 1.21212
3 1JIL 485 1.81818
4 4I42 1HA 1.81818
5 5H68 AGS 2.42424
6 1X87 NAD 2.42424
7 1YC5 NCA 3.0303
8 2WET FAD 3.0303
9 4BUZ OCZ 3.0303
10 4BUZ OAD 3.0303
11 3ZLR X0B 3.16456
12 1N07 FMN 3.68098
13 1N07 ADP 3.68098
14 2PR5 FMN 4.54545
15 5NKB 8ZT 4.84848
16 3E7O 35F 4.84848
17 2X61 NGA GAL SIA 4.84848
18 6IIU A8X 5.45455
19 4U0I 0LI 5.45455
20 3LL5 ADP 6.06061
21 5N9X ATP 6.06061
22 5UR1 YY9 6.66667
23 5A9A UTP 7.27273
24 5XQL C2E 7.27273
25 4GID 0GH 8.48485
26 4E93 GUI 8.48485
27 1GTE IUR 8.48485
28 1GTE FMN 8.48485
29 2VZ6 FEF 8.48485
30 1RLZ NAD 8.48485
31 4DI8 0GZ 8.48485
32 4DI8 0GY 8.48485
33 5EKO N17 8.48485
34 1JG3 ADN 8.48485
35 2ISJ FMN 8.48485
36 5FUB SAH 9.69697
37 6FYZ EBE 10.303
38 1F76 FMN 10.303
39 1TOX NAD 10.303
40 2F2U M77 10.303
41 5JFS 6K0 14.5455
42 3G5D 1N1 15.7576
43 4BUY F37 19.3939
44 5GZZ GSH 20
45 5NWD 9C8 22.449
46 2ICY UPG 26.0606
Pocket No.: 4; Query (leader) PDB : 4FGC; Ligand: PQ0; 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: 4fgc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4FGC; Ligand: PQ0; Similar sites found with APoc: 51
This union binding pocket(no: 5) in the query (biounit: 4fgc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6FE1 V14 None
2 5OJ7 AR6 None
3 1SNY NAP None
4 2PXX SAH 1.21212
5 4LPS GDP 1.21212
6 3AJH BL3 1.81818
7 3MMG GLU THR VAL ARG PHE GLN SER ASP 2.42424
8 2Q4W FAD 2.42424
9 4S1B 2BA 2.42424
10 1LBZ FBP 3.0303
11 5EYP LOC 3.63636
12 6HOY AR6 4.24242
13 3MJY IJZ 4.84848
14 3MJY FMN 4.84848
15 2WLG SOP 4.84848
16 2ZPA ACO 4.84848
17 5DY5 5GR 5.45455
18 3G5S FAD 5.45455
19 1E8G FAD 6.06061
20 4R57 ACO 6.06061
21 4B2G V1N 6.06061
22 2RHW C0E 6.06061
23 3R5J ACE ALA ASP VAL ALA ASA 6.25
24 1AV5 AP2 6.34921
25 1ZOA 140 6.66667
26 4I5I NAD 6.66667
27 5YU3 PRO 6.66667
28 5YU3 NAD 6.66667
29 1K7L 544 6.66667
30 5MW8 ATP 6.66667
31 2HFP NSI 6.66667
32 3ET1 ET1 6.66667
33 5RHN 8BR 6.95652
34 1TV5 FMN 7.27273
35 4TW7 37K 7.8125
36 1S7G APR 7.87879
37 1Y8Q ATP 7.87879
38 5K7U SAM 7.87879
39 1TMM APC 8.22785
40 5UY8 AMZ 8.48485
41 1DL5 SAH 8.48485
42 2PRG BRL 9.09091
43 3ET3 ET1 9.09091
44 3QO8 SSA 9.69697
45 4INI AMP 10
46 3FAL REA 10.303
47 1FM9 9CR 10.303
48 3S1S SAH 10.9091
49 3OZV FAD 13.9394
50 4USF 6UI 27.2727
51 1N5D NDP 27.2727
Pocket No.: 6; Query (leader) PDB : 4FGC; Ligand: PQ0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4fgc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4FGC; Ligand: PQ0; Similar sites found with APoc: 73
This union binding pocket(no: 7) in the query (biounit: 4fgc.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2GDZ NAD None
2 3FRH SAH None
3 3HB5 NAP 1.81818
4 2OBF F83 1.81818
5 3CGD NAD 2.42424
6 3CGD COA 2.42424
7 3CGD FAD 2.42424
8 4X6F 3XU 2.42424
9 4UUU SAM 2.58065
10 4LBP 1WG 3
11 4WUP 3UF 3.0303
12 3RIY NAD 3.0303
13 6EQS BV8 3.0303
14 4BUZ NAD 3.0303
15 1W4R TTP 3.0303
16 4CQM NAP 3.0303
17 1LSS NAD 3.57143
18 6H36 FKE 3.63636
19 3MB5 SAM 3.63636
20 3C3N FMN 3.63636
21 2PX8 SAH 3.63636
22 2D81 RB3 3.63636
23 1YXM ADE 4.24242
24 1T36 U 4.24242
25 1F8Y 5MD 4.4586
26 2UZ2 BTN 4.61538
27 3GF4 UPG 4.84848
28 3QF7 ANP 4.84848
29 4D9M 0JO 4.84848
30 4UXH T5A 4.84848
31 5BO9 SIA GAL NGS 4.84848
32 5VL2 9EG 5.30303
33 2B8T THM 5.45455
34 2Y4O DLL 5.45455
35 1XG4 ICT 5.45455
36 2CWH NDP 6.06061
37 5O98 NAP 6.06061
38 3GXA MET 6.06061
39 5LYH 7B8 6.66667
40 4EDF UPG 6.66667
41 4UUW AMP 6.66667
42 1VAY AZA 6.66667
43 3KXC PLM 6.96203
44 4GQB 0XU 7.27273
45 5L4S NAP 7.27273
46 5L4S 6KX 7.27273
47 1I8T FAD 7.87879
48 1GEG NAD 7.87879
49 1S7G NAD 7.87879
50 3QOX SAH 8.48485
51 1SG4 CO8 8.48485
52 5FFF NAP 9.09091
53 5WX3 COA 9.09091
54 1FIQ SAL 9.69697
55 3NRZ HPA 9.69697
56 5XGX DAS DLY 10.303
57 5MST FUM 10.303
58 4YAC NAI 10.303
59 3G58 988 10.9091
60 2Z4T C5P 12.7273
61 4O1M NAD 12.7273
62 5O42 BGC 13.1387
63 5O42 NAD 13.1387
64 5O42 9JW 13.1387
65 5HM3 649 13.3333
66 4FZV SAM 13.3333
67 4N9I PCG 13.3333
68 2IHK CSF 14.5455
69 4EIL FOL 14.5455
70 4QYS PLP SEP 18.7879
71 3WLV AZA 19.3939
72 6FL8 TIY 26.0606
73 6FL8 ADP 26.0606
Pocket No.: 8; Query (leader) PDB : 4FGC; Ligand: PQ0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4fgc.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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