Receptor
PDB id Resolution Class Description Source Keywords
3D3H 2.31 Å EC: 2.4.2.- CRYSTAL STRUCTURE OF A COMPLEX OF THE PEPTIDOGLYCAN GLYCOSYLTRANSFERASE DOMAIN FROM AQUIFEX AEOLICUS AND NERYL A AQUIFEX AEOLICUS PEPTIDOGLYCAN GLYCOSYLTRANSFERASE CELL WALL BIOSYNTHESIS ANTIBIOTICS PENICILLIN-BINDING PROTEIN TRANSGLYCOSYLASE MOENOMYCIN ANTIBIOTIC RESISTANCE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE INNER MEMBRANE MEMBRANEMULTIFUNCTIONAL ENZYME PEPTIDOGLYCAN SYNTHESIS SIGNAL-ANCTRANSMEMBRANE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURAL ANALYSIS OF THE CONTACTS ANCHORING MOENO PEPTIDOGLYCAN GLYCOSYLTRANSFERASES AND IMPLICATIONS ANTIBIOTIC DESIGN. ACS CHEM.BIOL. V. 3 429 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M4O A:1;
Valid;
none;
submit data
1282.15 C49 H80 N5 O32 P C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3D3H 2.31 Å EC: 2.4.2.- CRYSTAL STRUCTURE OF A COMPLEX OF THE PEPTIDOGLYCAN GLYCOSYLTRANSFERASE DOMAIN FROM AQUIFEX AEOLICUS AND NERYL A AQUIFEX AEOLICUS PEPTIDOGLYCAN GLYCOSYLTRANSFERASE CELL WALL BIOSYNTHESIS ANTIBIOTICS PENICILLIN-BINDING PROTEIN TRANSGLYCOSYLASE MOENOMYCIN ANTIBIOTIC RESISTANCE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE INNER MEMBRANE MEMBRANEMULTIFUNCTIONAL ENZYME PEPTIDOGLYCAN SYNTHESIS SIGNAL-ANCTRANSMEMBRANE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURAL ANALYSIS OF THE CONTACTS ANCHORING MOENO PEPTIDOGLYCAN GLYCOSYLTRANSFERASES AND IMPLICATIONS ANTIBIOTIC DESIGN. ACS CHEM.BIOL. V. 3 429 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3D3H - M4O C49 H80 N5 O32 P C[C@@H]1[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3D3H - M4O C49 H80 N5 O32 P C[C@@H]1[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3D3H - M4O C49 H80 N5 O32 P C[C@@H]1[C....
2 3HZS - M0E C69 H106 N5 O34 P C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M4O; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 M4O 1 1
2 M0E 0.743017 0.945946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3D3H; Ligand: M4O; Similar sites found: 186
This union binding pocket(no: 1) in the query (biounit: 3d3h.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ULE GLA GAL NAG 0.004857 0.43491 None
2 1Q0H FOM 0.008232 0.41466 None
3 3R35 4CO 0.007165 0.40255 None
4 1Q0H NDP 0.01986 0.40088 None
5 1R37 NAD 0.006995 0.40654 1
6 1H2B NAJ 0.004908 0.41127 1.5
7 2E2R 2OH 0.005617 0.41021 1.5
8 1RSD PSB 0.02355 0.43752 1.65289
9 1SS4 GSH 0.0004715 0.52162 1.96078
10 1RZM E4P 0.004269 0.43043 2
11 1T8U UAP SGN IDS SGN 0.003445 0.4229 2
12 3LTW HLZ 0.005142 0.42038 2
13 2AE2 PTO 0.007073 0.41269 2
14 2AE2 NAP 0.007073 0.41269 2
15 4E28 9MZ 0.008937 0.40984 2
16 3MB5 SAM 0.01362 0.40908 2
17 4GLJ RHB 0.0054 0.40847 2
18 1T26 NAI 0.04553 0.40679 2
19 1T26 GBD 0.04553 0.40679 2
20 4E28 0MZ 0.009464 0.40329 2
21 1Q7E MET 0.003785 0.40751 2.33645
22 2GSD NAD 0.004508 0.41504 2.5
23 3LPF Z77 0.002743 0.4127 2.5
24 4PLG NAI 0.006433 0.41125 2.5
25 4PLG OXM 0.006433 0.41125 2.5
26 1JA9 NDP 0.02161 0.41125 2.5
27 4W6Z 8ID 0.00618 0.41085 2.5
28 4CS4 ANP 0.009019 0.40553 2.5
29 4CS4 AXZ 0.01259 0.40553 2.5
30 3TFC PEP 0.007764 0.40177 2.5
31 1YOA FMN 0.01956 0.42825 2.51572
32 1VQ2 DDN 0.002042 0.40294 2.59067
33 3FC4 EDO 0.001099 0.45599 3
34 2Q8H TF4 0.00592 0.43842 3
35 2YPO PHE 0.0007615 0.43801 3
36 3ZPG 5GP 0.008352 0.43103 3
37 1QF5 GDP 0.004663 0.4263 3
38 1QF5 RPL 0.004663 0.4263 3
39 2XK9 XK9 0.003731 0.41704 3
40 1G8S MET 0.007009 0.41447 3
41 1QDS PGA 0.002138 0.41388 3
42 2QIA U20 0.01193 0.41331 3
43 3LZW NAP 0.02066 0.4066 3
44 3QDY A2G GAL 0.00479 0.43519 3.4965
45 3QDT A2G GAL 0.01304 0.41454 3.4965
46 3QDY CBS 0.009564 0.41446 3.4965
47 2V5E SCR 0.0003439 0.51073 3.5
48 1TDF NAP 0.002703 0.45064 3.5
49 1PEA ACM 0.005086 0.43395 3.5
50 3I0O SMI 0.003784 0.42015 3.5
51 1I2B UPG 0.04202 0.41644 3.5
52 1I2B USQ 0.04202 0.41644 3.5
53 1I2B NAD 0.04202 0.41644 3.5
54 2QCX PF1 0.00676 0.40949 3.5
55 2PT9 2MH 0.006922 0.40671 3.5
56 2VBQ BSJ 0.007026 0.40646 3.5
57 4N02 FNR 0.01808 0.40554 3.5
58 3O03 NAP 0.004671 0.40412 3.5
59 1I36 NAP 0.003509 0.40228 3.5
60 2OFE NAG 0.01463 0.40043 3.52113
61 1BTN I3P 0.0002741 0.52974 3.77358
62 4M5P MLA 0.01059 0.43382 4
63 1WDA BAG 0.001109 0.43033 4
64 4M5P 23W 0.0122 0.41592 4
65 3T31 FAD 0.01544 0.4098 4
66 3T31 DCQ 0.01668 0.4098 4
67 3FS8 TDR 0.02923 0.40729 4
68 4HZX G39 0.009346 0.40695 4
69 2Q09 DI6 0.004371 0.40682 4
70 1XE7 GUN 0.02958 0.40371 4
71 1I0Z OXM 0.03178 0.40215 4
72 2DKH 3HB 0.01242 0.40209 4
73 3E6J DR2 0.03826 0.40132 4
74 3WBF API 0.008947 0.40128 4
75 2GDZ NAD 0.007327 0.40091 4
76 1GU3 BGC BGC BGC BGC BGC 0.008166 0.40087 4.02685
77 1JYQ MAZ PTR PTM ASN 0.01624 0.40597 4.16667
78 3H86 AP5 0.01849 0.40551 4.16667
79 3BY8 MLT 0.01137 0.41103 4.22535
80 1GJW GLC 0.001675 0.44891 4.5
81 1G0N PHH 0.001052 0.44633 4.5
82 2J07 HDF 0.003413 0.43262 4.5
83 2J07 FAD 0.003413 0.43262 4.5
84 3WE0 FAD 0.00418 0.42462 4.5
85 4WVH ASP HIS ASP ALA HIS ALA 0.002759 0.41471 4.5
86 1C0I FAD 0.01587 0.40321 4.5
87 1C0I BE2 0.01587 0.40321 4.5
88 1SNY NAP 0.005529 0.40139 4.5
89 1UXG FUM 0.01235 0.40121 4.5
90 1UXG NAD 0.01235 0.40121 4.5
91 1ZZ7 S0H 0.004213 0.41262 4.54545
92 2YLD CMO 0.008066 0.41179 4.72441
93 3MAG 3MA 0.0005137 0.50174 5
94 3MPI GRA 0.002808 0.43937 5
95 1OAA OAA 0.003695 0.42674 5
96 2NCD ADP 0.003513 0.42151 5
97 3F3E LEU 0.003809 0.42012 5
98 2DTX BMA 0.005579 0.41575 5
99 3MCT SAH 0.001915 0.40997 5
100 2YBQ UP2 0.008904 0.4047 5
101 4R33 SAH 0.009111 0.40212 5
102 4R33 TRP 0.009111 0.40212 5
103 4LSJ LSJ 0.001834 0.41065 5.03876
104 2AQJ FAD 0.002832 0.44304 5.20446
105 2AQJ TRP 0.004371 0.43453 5.20446
106 3F81 STT 0.01045 0.41913 5.46448
107 3TKA CTN 0.005573 0.44794 5.5
108 4LWA Q13 0.002905 0.42686 5.5
109 1E4E ADP 0.0001405 0.4257 5.5
110 1B8U OAA 0.003456 0.41586 5.5
111 4DYO SD4 0.00319 0.41222 5.5
112 4M51 BEZ 0.01809 0.40777 5.5
113 4B7J G39 0.008208 0.40271 5.5
114 4AT0 FAD 0.002595 0.43655 6
115 3UR0 SVR 0.002757 0.43276 6
116 4F8L GAL 0.0257 0.42176 6
117 1T0S BML 0.014 0.41308 6
118 4NE2 SH2 0.001907 0.42946 6.5
119 1O9U ADZ 0.01616 0.41681 6.5
120 2J7T 274 0.003022 0.41406 6.5
121 2XVE FAD 0.01529 0.41398 6.5
122 1ZK4 AC0 0.03484 0.40653 6.5
123 1ZK4 NAP 0.03484 0.40653 6.5
124 1SQ5 PAU 0.005952 0.40649 6.5
125 4NE2 ADP 0.007484 0.40541 6.5
126 3TA2 AKG 0.00618 0.40238 6.77966
127 4IAE 1DX 0.007136 0.42009 6.87831
128 4B9E FAH 0.001907 0.44635 7
129 3P3N AKG 0.002867 0.4315 7
130 2V6O FAD 0.02937 0.40773 7
131 2WA4 069 0.003134 0.40283 7
132 2B4Q NAP 0.007175 0.40125 7
133 2O66 FLC 0.005161 0.41444 7.40741
134 3QV9 QV7 0.004406 0.41735 7.5
135 1KOL NAD 0.009623 0.40338 7.5
136 4G1V FAD 0.005688 0.40236 7.5
137 1NVU GTP 0.02389 0.40197 7.5
138 3S9K CIT 0.001593 0.50978 7.62712
139 4OYA 1VE 0.001481 0.47401 8
140 1GR0 NAD 0.01965 0.41521 8
141 2C7G ODP 0.01481 0.41055 8
142 2C7G FAD 0.0154 0.41055 8
143 2JBH 5GP 0.004624 0.40585 8
144 4FR3 0V4 0.03773 0.40147 8
145 4NAT 2W5 0.001926 0.43164 8.125
146 4NAT ADP 0.01658 0.42148 8.125
147 2ZWS PLM 0.003705 0.46758 8.5
148 1R6D NAD 0.002616 0.44063 8.5
149 1XHL NDP 0.004119 0.41295 8.5
150 2XCG XCG 0.004063 0.41059 8.5
151 2D37 NAD 0.003131 0.41205 8.52273
152 2D37 FMN 0.002857 0.41205 8.52273
153 2C31 TZD 0.0223 0.41232 9
154 1NW5 SAM 0.001634 0.4105 9
155 2C31 ADP 0.03675 0.40249 9
156 2HV8 GTP 0.003748 0.40458 9.30233
157 1C1L GAL BGC 0.009168 0.4153 9.48905
158 1Z44 NPO 0.01084 0.44224 9.5
159 3Q9T FAY 0.003047 0.42499 9.5
160 3UEC ALA ARG TPO LYS 0.003095 0.43679 9.58904
161 1HDR NAD 0.002491 0.43815 10.5
162 3K37 BCZ 0.04009 0.40291 10.5
163 2AMV BIN 0.01079 0.4132 11
164 2BJK NAD 0.004358 0.43118 11.5
165 3FPZ AHZ 0.01125 0.42771 11.5
166 1T10 F6P 0.004733 0.41604 11.5
167 3PJU C2E 0.004475 0.40481 11.5
168 1R27 MGD 0.009322 0.40392 11.5
169 2F01 BTN 0.01672 0.41422 11.811
170 2F01 BTQ 0.01672 0.41422 11.811
171 2IXB NAD 0.001486 0.42846 12
172 3NKS FAD 0.003661 0.42079 12
173 4JWX 1N4 0.003534 0.41574 12
174 1D6H COA 0.00558 0.41962 12.5
175 2JBZ COA 0.01518 0.40439 12.5874
176 4FWE FAD 0.005761 0.41907 13
177 2JFV FLC 0.01033 0.40707 13
178 2J8Z NAP 0.005574 0.40407 13.5
179 2Q1S NAI 0.01129 0.40742 14
180 4IZC 1GZ 0.02164 0.40051 14
181 3HPF GAE 0.006282 0.40947 16
182 4RJK PYR 0.002031 0.45284 17
183 2YVF FAD 0.01014 0.42078 17.5
184 2YVF NAD 0.01051 0.42078 17.5
185 1SOW NAD 0.007732 0.40252 19
186 4CCO OGA 0.007252 0.40298 20
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