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Receptor
PDB id Resolution Class Description Source Keywords
3G6N 2.5 Å EC: 3.5.1.88 CRYSTAL STRUCTURE OF AN EFPDF COMPLEX WITH MET-ALA-SER ENTEROCOCCUS FAECIUM PDF PEPTIDE DEFORMYLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF AN EFPDF COMPLEX WITH MET-ALA-SER BASED ON CRYSTALLOGRAPHIC PACKING. BIOCHEM.BIOPHYS.RES.COMMUN. V. 381 630 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:188;
B:188;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
MET ALA SER F:1;
G:1;
Valid;
Valid;
none;
none;
submit data
291.348 n/a S(CCC...
NA A:189;
B:189;
B:190;
B:191;
B:192;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G6N 2.5 Å EC: 3.5.1.88 CRYSTAL STRUCTURE OF AN EFPDF COMPLEX WITH MET-ALA-SER ENTEROCOCCUS FAECIUM PDF PEPTIDE DEFORMYLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF AN EFPDF COMPLEX WITH MET-ALA-SER BASED ON CRYSTALLOGRAPHIC PACKING. BIOCHEM.BIOPHYS.RES.COMMUN. V. 381 630 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3G6N - MET ALA SER n/a n/a
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3SW8 Ki = 25910 nM 5LI C10 H10 Cl2 N2 O3 c1cc(c(c(c....
2 3SVJ Ki = 117 nM 4LI C27 H32 Cl N9 O2 S Cc1cccc(c1....
3 2AI7 ic50 = 0.4 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 2AIE ic50 = 2.2 uM SB9 C10 H14 N2 O2 Cc1cccc(n1....
5 2AIA ic50 = 3.9 uM SB8 C16 H15 N O4 c1ccc(cc1)....
6 4EOX ic50 = 0.28 nM 0S5 C22 H29 N3 O5 c1ccc(cc1)....
7 3STR Ki = 334 nM 3LI C28 H33 Cl N10 O4 S Cc1cccc(c1....
8 3G6N - MET ALA SER n/a n/a
9 2OKL - BB2 C19 H35 N3 O5 CCCCC[C@H]....
10 1LQY - BB2 C19 H35 N3 O5 CCCCC[C@H]....
11 5JF3 Ki = 38 nM SF5 C18 H23 N3 O5 CCCC[C@H](....
12 5JEZ - MET ALA SER n/a n/a
13 5JF7 Ki = 909 nM 6JU C17 H15 Br N2 O2 c1ccc(cc1)....
14 5JF2 Ki = 13 nM SF7 C16 H20 F N3 O3 CCCC[C@H](....
15 5JF5 Ki = 63 nM 7JT C19 H23 N3 O5 c1cc2c(cc1....
16 5JF0 - MET ALA ARG n/a n/a
17 5JF4 Ki = 65 nM 6JT C20 H23 N3 O4 c1ccc2c(c1....
18 5JF6 Ki = 62 nM BB4 C10 H9 Br N2 O2 c1cc2c(cc1....
19 5JF1 Ki = 64 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
20 5JF8 Ki = 1428 nM PN3 C15 H22 N2 O4 CC(C)(C)OC....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3SW8 Ki = 25910 nM 5LI C10 H10 Cl2 N2 O3 c1cc(c(c(c....
2 3SVJ Ki = 117 nM 4LI C27 H32 Cl N9 O2 S Cc1cccc(c1....
3 2AI7 ic50 = 0.4 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 2AIE ic50 = 2.2 uM SB9 C10 H14 N2 O2 Cc1cccc(n1....
5 2AIA ic50 = 3.9 uM SB8 C16 H15 N O4 c1ccc(cc1)....
6 4EOX ic50 = 0.28 nM 0S5 C22 H29 N3 O5 c1ccc(cc1)....
7 3STR Ki = 334 nM 3LI C28 H33 Cl N10 O4 S Cc1cccc(c1....
8 3G6N - MET ALA SER n/a n/a
9 2OKL - BB2 C19 H35 N3 O5 CCCCC[C@H]....
10 1Q1Y - BB2 C19 H35 N3 O5 CCCCC[C@H]....
11 1LQY - BB2 C19 H35 N3 O5 CCCCC[C@H]....
12 5JF3 Ki = 38 nM SF5 C18 H23 N3 O5 CCCC[C@H](....
13 5JEZ - MET ALA SER n/a n/a
14 5JF7 Ki = 909 nM 6JU C17 H15 Br N2 O2 c1ccc(cc1)....
15 5JF2 Ki = 13 nM SF7 C16 H20 F N3 O3 CCCC[C@H](....
16 5JF5 Ki = 63 nM 7JT C19 H23 N3 O5 c1cc2c(cc1....
17 5JF0 - MET ALA ARG n/a n/a
18 5JF4 Ki = 65 nM 6JT C20 H23 N3 O4 c1ccc2c(c1....
19 5JF6 Ki = 62 nM BB4 C10 H9 Br N2 O2 c1cc2c(cc1....
20 5JF1 Ki = 64 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
21 5JF8 Ki = 1428 nM PN3 C15 H22 N2 O4 CC(C)(C)OC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET ALA SER; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MET ALA SER 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G6N; Ligand: MET ALA SER; Similar sites found with APoc: 171
This union binding pocket(no: 1) in the query (biounit: 3g6n.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1KUK PCA LYS TRP None
2 3X1M COA None
3 4Q5M ROC None
4 2BTM PGA 1.57068
5 3ND6 ATP 1.75439
6 4DD8 BAT 2.09424
7 3RI1 3RH 2.09424
8 1SZD APR 2.09424
9 1XTP SAI 2.09424
10 3CHT 4NB 2.09424
11 4E5N NAD 2.09424
12 5MWY YNU 2.09424
13 4NAT ADP 2.5
14 4NAT 2W5 2.5
15 2Q1H AS4 2.6178
16 3RY9 1CA 2.6178
17 2QA1 FAD 2.6178
18 3NBK PNS 2.82486
19 1VLH PNS 2.89017
20 1MMQ RRS 2.94118
21 5O0B 9FE 3.08642
22 4L8F MTX 3.14136
23 2A14 SAH 3.14136
24 2OEM 1AE 3.14136
25 5O7E 9NB 3.14136
26 2WET FAD 3.14136
27 5NMX FAD 3.14136
28 5ICE 2H4 3.14136
29 1LYX PGA 3.14136
30 1SBR VIB 3.14136
31 1M2K APR 3.14136
32 3EWP APR 3.38983
33 2FV5 541 3.66492
34 6AMI TRP 3.66492
35 5N5S NAP 3.66492
36 1UPA TPP 3.66492
37 1BKC INN 3.66492
38 1FEC FAD 3.66492
39 6BND OPE 3.66492
40 3GD4 NAD 3.66492
41 1SFF IK2 3.66492
42 1S4P GDP 3.66492
43 1S4P MMA 3.66492
44 4IDC NDP 3.66492
45 4IDC 1XX 3.66492
46 5C9J DAO 4.0404
47 3WV1 WHH 4.09357
48 3WR7 COA 4.11765
49 1R55 097 4.18848
50 3T31 DCQ 4.18848
51 3T31 FAD 4.18848
52 4DQ2 BTX 4.18848
53 1DJN ADP 4.18848
54 4BLW SAH 4.18848
55 4D79 ATP 4.18848
56 4YMZ 13P 4.18848
57 4LEB THR THR THR THR THR THR THR 4.18848
58 1TO9 HMH 4.18848
59 4R57 ACO 4.54545
60 3GD8 GOL 4.71204
61 3CRZ NAP 4.71204
62 3G5S FAD 4.71204
63 5KMS FAD 4.71204
64 1XOC VAL ASP SER LYS ASN THR SER SER TRP 4.71204
65 6BVE PGA 4.71204
66 5UAO FAD 4.71204
67 5KDS A2G THR ALA PRO GLY GLY NAG SIA 4.71204
68 5FSY AR6 4.71204
69 1L7E NAI 4.71204
70 1RM8 BAT 4.73373
71 4IN9 SER TRP PHE PRO 4.81928
72 2DUA OXL 4.82759
73 1Q3A NGH 4.84848
74 1HFS L04 5
75 4WZV E40 5
76 1YP1 LYS ASN LEU 5.2356
77 6ER9 FAD 5.2356
78 6ER9 NAP 5.2356
79 2GWH PCI 5.2356
80 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 5.2356
81 1FBL HTA 5.2356
82 5N9X 8QN 5.2356
83 3AB1 FAD 5.2356
84 2FXU ATP 5.2356
85 4B1V ATP 5.2356
86 4B1V LAB 5.2356
87 1JG3 ADN 5.2356
88 3ZZH NLG 5.2356
89 3SJH LAR 5.2356
90 5DUS APR 5.35714
91 2OL1 UMP 5.44218
92 2FAV APR 5.55556
93 2OOR TXP 5.74713
94 3OKI OKI 5.75916
95 4WKI 3PW 5.75916
96 2YPI PGA 5.75916
97 5KF6 NAD 5.75916
98 5L01 6Z4 5.75916
99 3GPO APR 5.95238
100 1ATL 0QI 6.28272
101 1A2C 34H LEU PRJ OAR 6.28272
102 2RGJ FAD 6.28272
103 2W14 WR2 6.28272
104 1EB1 ZAL PRO MMO 6.28272
105 5EXW 7DT 6.28272
106 3BER AMP 6.28272
107 3Q2H QHF 6.28272
108 2ANM CDO 6.28272
109 4OH4 ANP 6.28272
110 3QDX CBS 6.29371
111 3QDY CBS 6.29371
112 3QDW NDG 6.29371
113 3QDV NDG 6.29371
114 3QDU CBS CBS 6.29371
115 2TCL RO4 6.50888
116 1USF FMN 6.74157
117 4POO SAM 6.80628
118 5JCA FAD 6.80628
119 2Q0L FAD 6.80628
120 3GRU AMP 6.80628
121 1RJD SAM 6.80628
122 4BNU 9KQ 7.32984
123 5JWC FAD 7.32984
124 4KX8 L2O VAL VAL ASP 7.32984
125 1L3I SAH 7.32984
126 5IXB LGA 7.40741
127 2J1P GRG 7.50853
128 5C5H 4YB 7.8534
129 4LNU GTP 7.8534
130 4ZTE 4RL 7.8534
131 2AJ4 GLA 7.8534
132 4BTI 7R9 8.33333
133 2J83 BAT 8.37696
134 3IES M24 8.37696
135 1ELI PYC 8.37696
136 1UUY PPI 8.38323
137 2D0O ADP 8.8
138 2ED4 FAD 9.39597
139 5EOW FAD 9.42408
140 5UY8 AMZ 9.42408
141 3RIY NAD 9.42408
142 4GA6 AMP 9.42408
143 6GAS FAD 9.94764
144 3ENV ABF 9.94764
145 1ZVX FIN 11.0429
146 1RIW OSC 11.4286
147 1MUU NAD 11.5183
148 4Z87 5GP 11.5183
149 2XZ9 PYR 12.0419
150 5O0J GLC 13.6126
151 5OD2 GLC 14.6597
152 4QWT ACD 14.6597
153 4E13 NAD 14.6597
154 4H03 ATP 16.2304
155 4H03 LAR 16.2304
156 3NYQ MCA 16.7539
157 3NYQ AMP 16.7539
158 1V1A ADP 16.7539
159 1UA4 BGC 17.2775
160 1UA4 GLC 17.2775
161 4GAA BES 17.801
162 5DK4 5BX 18.8482
163 5DK4 ATP 18.8482
164 4AIG FLX 19.3717
165 5Z84 PEK 20.4082
166 5O5Y GLC 20.9424
167 6BA2 7KM 22.5131
168 3QF7 ANP 28
169 1G27 BB1 38.6905
170 3UWB BB2 43.5065
171 1RL4 BRR 45.2128
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