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 1256 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 1068 families.
1 3UWB ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1WS1 Ki = 0.28 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
2 1G2A ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
3 1BS8 - MET ALA SER n/a n/a
4 2AI8 ic50 = 0.16 uM SB7 C10 H15 N O2 c1ccc(cc1)....
5 1G27 ic50 = 7 nM BB1 C16 H31 N3 O4 CCCC[C@H](....
6 1LRU - BB2 C19 H35 N3 O5 CCCCC[C@H]....
7 1BS6 - MET ALA SER n/a n/a
8 2EW6 ic50 = 10.8 uM Y13 C17 H17 N O4 c1cc(ccc1C....
9 2EW5 ic50 = 1.25 uM Y12 C21 H21 N O5 CC(=O)Oc1c....
10 3UWB ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
11 1RL4 ic50 = 130 nM BL5 C38 H62 N8 O4 CCCC[C@@H]....
12 1S17 ic50 < 5 nM GNR C10 H10 N2 O3 S c1ccc2c(c1....
13 1IX1 - BB2 C19 H35 N3 O5 CCCCC[C@H]....
14 4DR9 ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
15 3M6P Kd = 0.9 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
16 3M6R Kd = 32 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
17 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: 157
This union binding pocket(no: 1) in the query (biounit: 3uwb.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XHL NDP 0.006141 0.43931 None
2 2TCL RO4 0.0004352 0.43526 None
3 4BAS GNP 0.004199 0.43214 None
4 1JUV NDP 0.007289 0.42923 None
5 2BZ1 TAU 0.009537 0.4272 None
6 1O6B ADP 0.02221 0.42448 None
7 3B1F NAD 0.008679 0.41964 None
8 2B4Q NAP 0.01537 0.41813 None
9 3VPD ANP 0.0138 0.40886 None
10 1DXY COI 0.01462 0.40139 None
11 2WMC MGP 0.02618 0.41997 1.2987
12 3Q2H QHF 0.00006083 0.46175 1.94805
13 2YLN CYS 0.004613 0.4509 1.94805
14 1UJ5 5RP 0.001175 0.4435 1.94805
15 1X1T NAD 0.03559 0.42922 1.94805
16 3K56 IS3 0.006456 0.41386 1.94805
17 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.044 0.41316 1.94805
18 4USQ FAD 0.02699 0.41108 1.94805
19 1GEX PLP HSA 0.02269 0.40506 1.94805
20 1UY4 XYP XYP XYP XYP 0.01985 0.41289 2.06897
21 2HMT NAI 0.03926 0.41455 2.08333
22 1KUK PCA LYS TRP 0.0000102 0.4617 2.5974
23 3HY3 10F 0.0056 0.42991 2.5974
24 1TDF FAD 0.04287 0.41189 2.5974
25 2H6B 3C4 0.02592 0.40237 2.5974
26 3TKA CTN 0.00285 0.47387 3.24675
27 2J83 BAT 0.0001001 0.46016 3.24675
28 1VDC FAD 0.006298 0.45392 3.24675
29 2FV5 541 0.0006401 0.45062 3.24675
30 1ATL 0QI 0.000333 0.45049 3.24675
31 3SSO SAH 0.003329 0.43667 3.24675
32 4AIG FLX 0.00007999 0.42935 3.24675
33 2W14 WR2 0.0001364 0.42782 3.24675
34 9LDB NAD 0.01304 0.42271 3.24675
35 1P9B GDP 0.00733 0.41567 3.24675
36 1SOW NAD 0.02045 0.41464 3.24675
37 1UXG FUM 0.03472 0.40973 3.24675
38 1UXG NAD 0.03472 0.40973 3.24675
39 2Q1A 2KT 0.003393 0.40903 3.24675
40 1C1X HFA 0.01622 0.4029 3.24675
41 1DLJ NAI 0.01091 0.44375 3.8961
42 1DLJ UGA 0.01091 0.44375 3.8961
43 4AR8 IP8 GLY PRO ALA 0.001928 0.43817 3.8961
44 1FBL HTA 0.00003122 0.43585 3.8961
45 1RYD NDP 0.01059 0.43367 3.8961
46 1BZL FAD 0.01491 0.43213 3.8961
47 2IZ1 ATR 0.001244 0.42696 3.8961
48 1LDM NAD 0.04121 0.42262 3.8961
49 4WZV E40 0.001986 0.42206 3.8961
50 1J5P NAD 0.01162 0.42124 3.8961
51 3NKS FAD 0.02506 0.41566 3.8961
52 2GSD NAD 0.02279 0.41565 3.8961
53 1NZY BCA 0.01937 0.41092 3.8961
54 2ZXG S23 0.004192 0.41012 3.8961
55 3NKS ACJ 0.008951 0.40981 3.8961
56 4ZW3 4S9 0.007927 0.40885 3.8961
57 1U7Z PMT 0.02956 0.40813 3.8961
58 2J7T 274 0.02977 0.40342 3.8961
59 1D6H COA 0.003345 0.46378 4.54545
60 1BKC INN 0.0001097 0.428 4.54545
61 4KXV TDP DX5 0.01586 0.42623 4.54545
62 3BS8 PMP 0.00298 0.42606 4.54545
63 2ZWS PLM 0.01037 0.42533 4.54545
64 1C4U IH1 0.005396 0.42449 4.54545
65 3V1U NAD 0.008752 0.42413 4.54545
66 2AEB ABH 0.0147 0.42314 4.54545
67 4PLG NAI 0.02296 0.4175 4.54545
68 4PLG OXM 0.02296 0.4175 4.54545
69 4DQ2 BTX 0.01917 0.4124 4.54545
70 2EWM NAD 0.02183 0.41215 4.54545
71 3RFV 15L 0.01914 0.40984 4.54545
72 1RM8 BAT 0.0001124 0.40534 4.54545
73 3RFV NAI 0.02778 0.40359 4.54545
74 4RJK PYR 0.02999 0.40133 4.54545
75 4GAA BES 0.001081 0.40019 4.54545
76 4K5S FAD 0.04338 0.40014 4.54545
77 1MDZ PLP 0.04037 0.40058 4.58015
78 3BW2 FMN 0.00203 0.4592 5.19481
79 1ZVX FIN 0.002066 0.43418 5.19481
80 3WV1 WHH 0.004346 0.42771 5.19481
81 2BNE U5P 0.01274 0.42609 5.19481
82 3Q9T FAY 0.01645 0.42547 5.19481
83 1MMQ RRS 0.0004958 0.42134 5.19481
84 1V1A KDG 0.009092 0.41618 5.19481
85 3F3E LEU 0.04068 0.40545 5.19481
86 2VJ8 HA2 0.01515 0.4017 5.19481
87 1ULE GLA GAL NAG 0.005202 0.41473 5.33333
88 1C0I BE2 0.01004 0.44227 5.84416
89 1C0I FAD 0.01004 0.44227 5.84416
90 1Q3A NGH 0.00001946 0.43809 5.84416
91 1R55 097 0.00001543 0.43605 5.84416
92 1R37 NAD 0.009021 0.43377 5.84416
93 1X54 4AD 0.007403 0.42596 5.84416
94 2R42 FPS 0.005628 0.42462 5.84416
95 1HFS L04 0.003657 0.42098 5.84416
96 2GDZ NAD 0.02092 0.41184 5.84416
97 1BGQ RDC 0.02516 0.40431 5.84416
98 1JA9 PYQ 0.03432 0.40051 5.84416
99 2NLI FMN 0.03687 0.42145 6.49351
100 2NLI LAC 0.03902 0.42145 6.49351
101 1KBJ FMN 0.01091 0.41973 6.49351
102 1FIQ SAL 0.02482 0.41066 6.49351
103 1FIQ MTE 0.02217 0.41066 6.49351
104 3D3W NAP 0.02766 0.40951 6.49351
105 2PUL ACP 0.009716 0.40824 6.49351
106 1PR9 NAP 0.03194 0.40653 6.49351
107 2XK9 XK9 0.04481 0.40049 6.49351
108 2PT9 2MH 0.007448 0.43771 7.14286
109 1YP1 LYS ASN LEU 0.000007077 0.43501 7.14286
110 1LCP PLU 0.007994 0.42594 7.14286
111 2A0W DIH 0.01814 0.41879 7.14286
112 1Q0H NDP 0.04387 0.41214 7.14286
113 1Q0H FOM 0.04512 0.41002 7.14286
114 1H2B NAJ 0.03044 0.40752 7.14286
115 1P9P SAH 0.01895 0.40424 7.14286
116 2C31 ADP 0.02953 0.43343 7.79221
117 2C31 TZD 0.03023 0.43343 7.79221
118 4DD8 BAT 0.00001755 0.42434 7.79221
119 3DAG FEG 0.01273 0.41665 7.79221
120 2QQF A1R 0.02259 0.40514 7.79221
121 2XNJ FAD 0.00654 0.40051 7.79221
122 3HY9 098 0.00004423 0.46694 8.44156
123 4IVG ANP 0.003106 0.44154 8.44156
124 3AHC TPP 0.01071 0.42549 8.44156
125 2DKH FAD 0.01707 0.41949 8.44156
126 2DKH 3HB 0.02377 0.41867 8.44156
127 1YAG ATP 0.01183 0.41512 8.44156
128 2Q97 ATP 0.01636 0.40715 8.52713
129 4DV8 0LX 0.001863 0.43613 9.09091
130 2YVF NAD 0.02314 0.43428 9.09091
131 2YVF FAD 0.02249 0.43428 9.09091
132 2VBQ BSJ 0.01748 0.4201 9.09091
133 3O03 NAP 0.001871 0.45644 9.74026
134 1LVL FAD 0.01272 0.43551 9.74026
135 2HGS GSH 0.008359 0.40897 9.74026
136 4CIB 7UZ 0.004825 0.40602 9.74026
137 3CL5 SIO 0.002931 0.40208 10.3896
138 3WBF NAP 0.02633 0.40593 11.6883
139 3WBF API 0.04343 0.40012 11.6883
140 1TB4 PEJ 0.01101 0.42492 12.3377
141 2D24 XYS XYS 0.02165 0.40382 12.987
142 4WKI 3PW 0.00003306 0.44236 13.6364
143 1ZFJ IMP 0.02804 0.41866 13.6364
144 3LZW NAP 0.005176 0.46513 14.2857
145 3LZW FAD 0.002952 0.46133 14.2857
146 4G1V FAD 0.01073 0.42284 14.2857
147 1YBH FAD 0.04811 0.4037 14.2857
148 1GSA GSH 0.002798 0.4362 15.5844
149 1TUF AZ1 0.01254 0.41548 20.1299
150 2IXB A2G 0.02709 0.41498 20.1299
151 2IXB NAD 0.01902 0.41498 20.1299
152 3OND ADN 0.03551 0.41673 22.7273
153 3OND NAD 0.03551 0.41673 22.7273
154 2DTX BMA 0.008506 0.44027 24.026
155 3G6N MET ALA SER 0.00000005893 0.69571 43.5065
156 3E3U NVC 0.0000000002191 0.76666 49.3507
157 3G5K BB2 0.000000001208 0.61611 49.3507
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