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Receptor
PDB id Resolution Class Description Source Keywords
3UWB 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A PROBABLE PEPTIDE DEFORMYLASE FROM STRUCYNECHOCOCCUS PHAGE S-SSM7 IN COMPLEX WITH ACTINONIN SYNECHOCOCCUS PHAGE S-SSM7 SYNECHOCOCCUS PHAGE ACTINONIN PROBABLE PEPTIDE DEFORMYLASEHYDROLASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURE AND FUNCTION OF A CYANOPHAGE-ENCODED PEPT DEFORMYLASE. ISME J V. 7 1150 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:202;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:203;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ZN A:200;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
BB2 A:154;
Valid;
none;
ic50 = 10 nM
385.498 C19 H35 N3 O5 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UWB 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A PROBABLE PEPTIDE DEFORMYLASE FROM STRUCYNECHOCOCCUS PHAGE S-SSM7 IN COMPLEX WITH ACTINONIN SYNECHOCOCCUS PHAGE S-SSM7 SYNECHOCOCCUS PHAGE ACTINONIN PROBABLE PEPTIDE DEFORMYLASEHYDROLASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURE AND FUNCTION OF A CYANOPHAGE-ENCODED PEPT DEFORMYLASE. ISME J V. 7 1150 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3UWB ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3UWB ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1G2A ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
2 1BS8 - MET ALA SER n/a n/a
3 2AI8 ic50 = 0.16 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 1G27 ic50 = 7 nM BB1 C16 H31 N3 O4 CCCC[C@H](....
5 1LRU - BB2 C19 H35 N3 O5 CCCCC[C@H]....
6 1BS6 - MET ALA SER n/a n/a
7 2EW6 ic50 = 10.8 uM Y13 C17 H17 N O4 c1cc(ccc1C....
8 2EW5 ic50 = 1.25 uM Y12 C21 H21 N O5 CC(=O)Oc1c....
9 3UWB ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
10 1RL4 ic50 = 130 nM BL5 C38 H62 N8 O4 CCCC[C@@H]....
11 1S17 ic50 < 5 nM GNR C10 H10 N2 O3 S c1ccc2c(c1....
12 1IX1 - BB2 C19 H35 N3 O5 CCCCC[C@H]....
13 4DR9 ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
14 3M6Q Kd = 48 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BB2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BB2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UWB; Ligand: BB2; Similar sites found with APoc: 193
This union binding pocket(no: 1) in the query (biounit: 3uwb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2TCL RO4 None
2 1SQL GUN None
3 1MID LAP None
4 2ED4 FAD None
5 1YXM ADE None
6 4WG0 CHD None
7 5EEH P9P None
8 3NFD COA None
9 3KIF GDL None
10 1AOE GW3 None
11 1AOE NDP None
12 2WMC MGP 1.2987
13 3HB5 NAP 1.2987
14 1MRH FMC 1.2987
15 3Q2H QHF 1.94805
16 1GEG GLC 1.94805
17 2YLN CYS 1.94805
18 3KC1 2T6 1.94805
19 1NU4 MLA 2.06186
20 4F8L AES 2.06897
21 1UY4 XYP XYP XYP XYP 2.06897
22 1KUK PCA LYS TRP 2.5974
23 3P7I P7I 2.5974
24 5TCI 79V 2.5974
25 2AX9 BHM 2.5974
26 1RJD SAM 2.5974
27 6HOY TSN 2.5974
28 2J83 BAT 3.24675
29 1ATL 0QI 3.24675
30 2W14 WR2 3.24675
31 4AIG FLX 3.24675
32 3B9Z CO2 3.24675
33 2OUA AES 3.24675
34 2P3V SRT 3.24675
35 1OFD AKG 3.24675
36 1OFD FMN 3.24675
37 1TL2 NDG 3.24675
38 1D6Z HY1 3.24675
39 4HZ0 1AV 3.24675
40 1C1X HFA 3.24675
41 2ZL4 ALA ALA ALA ALA 3.24675
42 4PNE SAH 3.24675
43 2FV5 541 3.24675
44 2Q3M MLA 3.24675
45 3I7V B4P 3.73134
46 1FBL HTA 3.8961
47 2GWH PCI 3.8961
48 4ZW3 4S9 3.8961
49 2ZXG S23 3.8961
50 4AR8 IP8 GLY PRO ALA 3.8961
51 1TE2 PGA 3.8961
52 4MRP GSH 3.8961
53 4WGF HX2 3.8961
54 4WZV E40 3.8961
55 5C9P FUC 3.8961
56 4XTX 590 3.8961
57 3KDU NKS 3.8961
58 5LWY OLB 3.8961
59 5WBF LAC 3.8961
60 5J60 FAD 3.8961
61 3V78 ET 3.8961
62 5OGX FAD 3.8961
63 2GSD NAD 3.8961
64 3IT6 ORN 3.8961
65 1BKC INN 4.54545
66 5UGW GSH 4.54545
67 1RM8 BAT 4.54545
68 4GAA BES 4.54545
69 4L8F MTX 4.54545
70 2YB9 HA0 4.54545
71 2UUU FAD 4.54545
72 2UUU PL3 4.54545
73 1YOK P6L 4.54545
74 6BTN E8M 4.54545
75 6MVU K4V 4.54545
76 1C9K 5GP 4.54545
77 4EU7 COA 4.54545
78 2XQ0 BES 4.54545
79 3ZZH NLG 4.54545
80 4JJF N2I 4.54545
81 4BQS K2Q 4.54545
82 4BQS ADP 4.54545
83 1VAY AZA 4.54545
84 4O8A FAD 4.54545
85 3K1X DBX 4.61538
86 4J5R A1R 4.79452
87 3KIH GDL 5.15464
88 1ZVX FIN 5.19481
89 1MMQ RRS 5.19481
90 3WV1 WHH 5.19481
91 5O7E 9NB 5.19481
92 2VJ8 HA2 5.19481
93 6BMN PAP 5.19481
94 1B7H LYS NLE LYS 5.19481
95 1ZPD CIT 5.19481
96 6BVK EAV 5.19481
97 6BVM EBV 5.19481
98 4QHP 32Q 5.19481
99 6BVJ EAS 5.19481
100 6BVL EBY 5.19481
101 6BVI EC4 5.19481
102 5C1M OLC 5.19481
103 3RMK BML 5.19481
104 2YIV YIV 5.19481
105 4URX FK1 5.19481
106 4B6C B5U 5.19481
107 4WOE 3S5 5.19481
108 5GWT SIN 5.19481
109 1Q3A NGH 5.84416
110 1R55 097 5.84416
111 1HFS L04 5.84416
112 1J78 OLA 5.84416
113 4KX8 L2O VAL VAL ASP 5.84416
114 1G8K MGD 5.84416
115 5CX6 CDP 5.84416
116 1U3U NAD 5.84416
117 1U3U BNF 5.84416
118 4GYW UDP 5.84416
119 2OWZ CIT 5.84416
120 4ZVI 4S4 5.84416
121 5T63 ALA ALA ALA ALA 6.49351
122 3PE2 E1B 6.49351
123 5ZI7 GLU 6.49351
124 3HBV ALA LYS ALA SER GLN ALA ALA 6.49351
125 1YQS BSA 6.49351
126 5ME4 HP4 6.49351
127 1RZM E4P 6.49351
128 1SBR VIB 6.49351
129 3LU1 NAD 6.49351
130 1YP1 LYS ASN LEU 7.14286
131 3ZVS MLI 7.14286
132 1R6N 434 7.14286
133 1SB8 UD2 7.14286
134 1SB8 NAD 7.14286
135 3MKH FAD 7.14286
136 3N7S 3N7 7.29167
137 4DD8 BAT 7.79221
138 2UW1 GVM 7.79221
139 4YSX FAD 7.79221
140 4C2C ALA ALA ALA 8.44156
141 1J1R ADE 8.44156
142 4IN9 SER TRP PHE PRO 8.44156
143 4C2G ALA ALA ALA ALA 8.44156
144 1B4N GUA 8.44156
145 2CWH PYC 8.44156
146 4DV8 0LX 9.09091
147 2RCU BUJ 9.09091
148 4R57 ACO 9.09091
149 5IM3 DTP 9.09091
150 3QFA FAD 9.09091
151 2DC1 CIT 9.09091
152 3R1V AZB 9.44882
153 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 9.74026
154 3AHO 3A2 9.74026
155 5FVJ ACO 9.74026
156 3DWB RDF 9.74026
157 2Y69 CHD 10.3896
158 2GBB CIT 10.3896
159 5EY9 5SV 10.3896
160 1T0S BML 10.4651
161 2FN1 PYR 11.039
162 1EU1 GLC 11.6883
163 4TV1 36M 11.6883
164 4WVH ASP HIS ASP ALA HIS ALA 11.6883
165 4NAT ADP 11.6883
166 4MGA 27L 11.6883
167 6DQU GLY ILE ILE ASN THR LEU 11.6883
168 1XOC VAL ASP SER LYS ASN THR SER SER TRP 11.6883
169 5ZRR 9J3 12.3377
170 6BWL NAD 12.3377
171 4J56 FAD 12.3377
172 4P6G 2FZ 12.987
173 1SOX MTE 12.987
174 1MJT ITU 12.987
175 4WKI 3PW 13.6364
176 1ZED PNP 14.2857
177 2A9D MTE 14.2857
178 3COW 52H 14.2857
179 4WO4 JLS 14.2857
180 4QOM PYG 14.9351
181 4CA5 3EF 15.5844
182 5Z84 CHD 17.0213
183 5W97 CHD 17.0213
184 5ZCO CHD 17.0213
185 4OGQ 2WD 18.1818
186 4OGQ 7PH 18.1818
187 3W54 RNB 18.1818
188 1J3I NDP 23.3766
189 3KP6 SAL 30.4636
190 5A0R ACE GLU VAL ASN PRO 33.1169
191 3G6N MET ALA SER 43.5065
192 3G5K BB2 49.3507
193 3E3U NVC 49.3507
194 1WS1 BB2 50
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