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 4 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: 94
This union binding pocket(no: 1) in the query (biounit: 3g6n.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KUK PCA LYS TRP 0.0004517 0.47936 None
2 4Q5M ROC 0.04048 0.40476 None
3 2BTM PGA 0.007993 0.40198 1.57068
4 3ND6 ATP 0.002622 0.46973 1.75439
5 4DD8 BAT 0.0003329 0.47667 2.09424
6 3RI1 3RH 0.008168 0.4382 2.09424
7 1XTP SAI 0.0124 0.41614 2.09424
8 2Q1H AS4 0.0139 0.4136 2.6178
9 1VLH PNS 0.0008311 0.47584 2.89017
10 2A14 SAH 0.008051 0.43101 3.14136
11 2WET FAD 0.03679 0.41678 3.14136
12 4L8F MTX 0.004087 0.40396 3.14136
13 1M2K APR 0.04057 0.4012 3.14136
14 4F8L AES 0.008589 0.40962 3.44828
15 2FV5 541 0.0004551 0.5074 3.66492
16 1BKC INN 0.0008159 0.46664 3.66492
17 1FEC FAD 0.04867 0.41394 3.66492
18 4IDC NDP 0.04915 0.40231 3.66492
19 4IDC 1XX 0.04915 0.40231 3.66492
20 3WV1 WHH 0.0226 0.42853 4.09357
21 1R55 097 0.0007021 0.46413 4.18848
22 1SW0 PGA 0.004935 0.42787 4.18848
23 1DJN ADP 0.02476 0.40718 4.18848
24 4BLW SAH 0.02914 0.40628 4.18848
25 4D79 ATP 0.02014 0.40536 4.18848
26 4YMZ 13P 0.01162 0.40452 4.18848
27 3CRZ NAP 0.02613 0.42038 4.71204
28 3G5S FAD 0.0349 0.41445 4.71204
29 5KMS FAD 0.04003 0.4102 4.71204
30 5UAO FAD 0.04965 0.40689 4.71204
31 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.01647 0.40603 4.71204
32 5FSY AR6 0.02442 0.40442 4.71204
33 1L7E NAI 0.0301 0.40273 4.71204
34 1RM8 BAT 0.0009028 0.45568 4.73373
35 1Q3A NGH 0.002527 0.43695 4.84848
36 4WZV E40 0.01774 0.41624 5
37 3HY9 098 0.0004838 0.48777 5.2356
38 1YP1 LYS ASN LEU 0.0003162 0.47775 5.2356
39 5N9X 8QN 0.01115 0.42368 5.2356
40 2FXU ATP 0.04716 0.42213 5.2356
41 1FBL HTA 0.01938 0.42202 5.2356
42 3ZZH NLG 0.005286 0.42128 5.2356
43 1JG3 ADN 0.01658 0.40969 5.2356
44 3SJH LAR 0.04116 0.40207 5.2356
45 2OL1 UMP 0.01945 0.40238 5.44218
46 2FAV APR 0.03059 0.40517 5.55556
47 4WKI 3PW 0.001585 0.45234 5.75916
48 5KF6 NAD 0.0374 0.40773 5.75916
49 5L01 6Z4 0.02437 0.40604 5.75916
50 3GPO APR 0.03569 0.40025 5.95238
51 3Q2H QHF 0.0006408 0.48157 6.28272
52 2W14 WR2 0.001091 0.46294 6.28272
53 1ATL 0QI 0.002392 0.45824 6.28272
54 3UTU 1TS 0.03394 0.4111 6.28272
55 1EB1 ZAL PRO MMO 0.03009 0.41058 6.28272
56 5XVK SAH 0.02228 0.40959 6.28272
57 5F1X ATP 0.03161 0.40942 6.28272
58 3BER AMP 0.0131 0.40444 6.28272
59 2ANM CDO 0.03366 0.4016 6.28272
60 4OH4 ANP 0.02476 0.40075 6.28272
61 2TCL RO4 0.001421 0.46605 6.50888
62 1ZMD NAI 0.01342 0.42405 6.80628
63 4POO SAM 0.01496 0.42013 6.80628
64 5JCA FAD 0.04126 0.41483 6.80628
65 3GRU AMP 0.02059 0.41138 6.80628
66 1RJD SAM 0.0199 0.40563 6.80628
67 4BNU 9KQ 0.0133 0.41972 7.32984
68 5JWC FAD 0.02932 0.41664 7.32984
69 4KX8 L2O VAL VAL ASP 0.01915 0.40822 7.32984
70 5C5H 4YB 0.01352 0.42527 7.8534
71 4LNU GTP 0.01978 0.41654 7.8534
72 4ZTE 4RL 0.01745 0.40855 7.8534
73 2AJ4 GLA 0.01234 0.40056 7.8534
74 4BTI 7R9 0.03278 0.40221 8.33333
75 2J83 BAT 0.003389 0.44678 8.37696
76 3IES M24 0.01814 0.42694 8.37696
77 1ELI PYC 0.03739 0.41373 8.37696
78 2D0O ADP 0.01587 0.40479 8.8
79 5EOW FAD 0.03219 0.4134 9.42408
80 3RIY NAD 0.04462 0.40134 9.42408
81 4GA6 AMP 0.02238 0.4012 9.42408
82 1ZVX FIN 0.008775 0.44399 11.0429
83 1RIW OSC 0.02556 0.40176 11.4286
84 4QWT ACD 0.0374 0.40053 14.6597
85 3NYQ AMP 0.0243 0.41899 16.7539
86 3NYQ MCA 0.02318 0.41899 16.7539
87 1UA4 BGC 0.004384 0.42526 17.2775
88 1UA4 GLC 0.004384 0.42526 17.2775
89 4GAA BES 0.003615 0.43922 17.801
90 4AIG FLX 0.01958 0.42179 19.3717
91 1HN4 MJI 0.03758 0.43023 25.9542
92 1G27 BB1 0.000000007067 0.57075 38.6905
93 3UWB BB2 0.00000005893 0.69571 43.5065
94 1RL4 BRR 0.000001085 0.59708 45.2128
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