Receptor
PDB id Resolution Class Description Source Keywords
1M2X 1.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO-BETA-LACTAMASE BLAB OF CHRYSEOBACTERIUM MENINGOSEPTICUM IN COMPLEX WITH THE INHIBIC APTOPRIL ELIZABETHKINGIA MENINGOSEPTICA ALPHA-BETA/BETA-ALPHA FOLD. HYDROLASE
Ref.: THE 1.5 A STRUCTURE OF CHRYSEOBACTERIUM MENINGOSEPT ZN-BETA-LACTAMASE IN COMPLEX WITH THE INHIBITOR, D- J.BIOL.CHEM. V. 278 23868 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:801;
B:802;
C:803;
D:804;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MCO A:811;
B:812;
C:813;
D:814;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki ~ 85 uM
217.285 C9 H15 N O3 S C[C@H...
NA A:302;
Part of Protein;
none;
submit data
22.99 Na [Na+]
ZN A:900;
A:901;
A:902;
B:900;
B:901;
B:902;
C:900;
C:901;
C:902;
D:900;
D:901;
D:902;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M2X 1.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO-BETA-LACTAMASE BLAB OF CHRYSEOBACTERIUM MENINGOSEPTICUM IN COMPLEX WITH THE INHIBIC APTOPRIL ELIZABETHKINGIA MENINGOSEPTICA ALPHA-BETA/BETA-ALPHA FOLD. HYDROLASE
Ref.: THE 1.5 A STRUCTURE OF CHRYSEOBACTERIUM MENINGOSEPT ZN-BETA-LACTAMASE IN COMPLEX WITH THE INHIBITOR, D- J.BIOL.CHEM. V. 278 23868 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
50% Homology Family (108)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 1HLK Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
2 1KR3 Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
3 6D1H Ki = 190.2 uM KED C10 H10 N O4 P c1ccc2c(c1....
4 6V1M - QNA C10 H9 B F O5 [B-]1([C@@....
5 6OVZ - N9M C9 H9 N O5 c1ccc(cc1)....
6 6D1B Ki = 123.7 uM FUJ C11 H11 O6 P COc1ccc2c(....
7 6LJ6 ic50 = 11.1 uM EFF C10 H18 N2 O2 S C[C@H](CS)....
8 6LJ8 ic50 = 19.8 uM EG0 C11 H19 N O3 S C[C@H](CS)....
9 4RL0 - 3S0 C16 H18 N4 O9 S CO/N=C(/c1....
10 5O2E - 3S0 C16 H18 N4 O9 S CO/N=C(/c1....
11 5YPN - LMP C17 H27 N3 O6 S C[C@H]1[C@....
12 6NY7 - L8J C10 H8 Br2 N O4 P c1c(cc(c2c....
13 6LJ0 ic50 = 6.9 uM EER C10 H17 N O3 S C[C@H](CS)....
14 5YPK - HIW C12 H19 N3 O5 S [H]/N=CNCC....
15 5O2F - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
16 6D1E - XJE C12 H13 O6 P Cc1cc2c(c(....
17 6D1D Ki = 33.8 uM GTV C12 H13 O5 P Cc1cc(c2c(....
18 4RL2 - 3S3 C16 H20 N3 O5 S C[C@@H]1CS....
19 6RMF - K9B C19 H29 B N3 O6 [B-]1([C@H....
20 6EFJ Ki = 477 uM O5E C15 H14 N6 O c1ccc(cc1)....
21 6D1I Ki = 81 uM T6Z C11 H12 N O4 P CN1c2ccccc....
22 5YPI - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
23 5ZGE - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
24 6LJ5 ic50 = 4.9 uM EF0 C10 H17 N O3 S C[C@H](CS)....
25 5ZGR - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
26 6LJ2 ic50 = 4.6 uM EKX C14 H17 N O3 S C[C@H](CS)....
27 6MDU Ki = 56 uM N1G C17 H13 N7 O c1ccc(cc1)....
28 5YPM - 8YL C17 H27 N3 O6 S C[C@@H]1[C....
29 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
30 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
31 5ZGQ - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
32 6D1F - P9T C10 H7 F2 O5 P c1c(cc(c2c....
33 6O3R - XJE C12 H13 O6 P Cc1cc2c(c(....
34 6LIZ ic50 = 20.4 uM EEO C11 H19 N O3 S C[C@H](CS)....
35 6LIP ic50 = 75 uM EEL C9 H15 N O3 S2 C1C[C@@H](....
36 6D1A Ki = 44.3 uM TWB C12 H13 O5 P Cc1cc2c(cc....
37 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
38 6LJ7 ic50 = 27.9 uM EFR C11 H20 N2 O2 S C[C@H](CS)....
39 6D1K Ki = 741.3 uM M3Q C10 H10 N O3 P c1cc2cccnc....
40 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
41 6D1J Ki = 56.2 uM 7SX C12 H14 N O4 P Cc1cc(c2c(....
42 6TGD - N8Q C12 H14 N4 O S c1cc(cnc1)....
43 6LJ4 ic50 = 28.4 uM EF9 C10 H17 N O3 S C[C@H](CS)....
44 6OL8 - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
45 5YPL - HIW C12 H19 N3 O5 S [H]/N=CNCC....
46 6LJ1 ic50 = 4.6 uM EEX C14 H17 N O3 S C[C@H](CS)....
47 6D1C - VKE C11 H9 O7 P c1c2c(cc3c....
48 5ZGP - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
49 5ZGI - SIN C4 H6 O4 C(CC(=O)O)....
50 6D1G Ki = 34.2 uM YKG C11 H10 Br O5 P Cc1cc2c(c(....
51 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
52 6DD0 Ki = 3.3 uM P9T C10 H7 F2 O5 P c1c(cc(c2c....
53 5Y6D ic50 = 54.8 nM 8PL C12 H14 F N O3 S C[C@H](CS)....
54 6RPN ic50 = 0.2 uM KDZ C16 H16 B O5 S [B-]1([C@H....
55 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 [B-]1([C@H....
56 6TM9 ic50 = 0.23 uM 9NW C16 H21 Cl2 N5 O2 S c1cc(c(cc1....
57 5NI0 ic50 = 1.8 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
58 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
59 6JN6 Ki = 0.07 uM BY0 C14 H18 B N O4 S B([C@@H](C....
60 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
61 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
62 6EW3 ic50 = 0.04 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
63 6O5T Ki = 0.316 uM L8J C10 H8 Br2 N O4 P c1c(cc(c2c....
64 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
65 6HF5 ic50 = 6.7 uM G1N C9 H7 N3 O4 S2 c1cc(cnc1)....
66 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
67 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
68 6TGI Ki = 41 uM N8Z C9 H12 Cl N5 S CCn1c(nnc1....
69 5Y6E ic50 = 13.7 nM 8PO C12 H15 N O4 S C[C@H](CS)....
70 5MXR ic50 = 6.2 uM JTY C10 H8 N2 O4 S2 c1ccc(cc1)....
71 6SP7 ic50 = 0.026 uM K9B C19 H29 B N3 O6 [B-]1([C@H....
72 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
73 5MXQ ic50 = 1.9 uM U8K C12 H10 N2 O4 S c1ccc(cc1)....
74 6J8R Ki = 0.76 uM BHU C5 H12 B N O3 S B(CNC(=O)[....
75 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
76 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
77 6YRP Kd = 389 nM PJB C17 H16 N4 O4 S COc1ccc(c(....
78 6DD1 Ki = 22.3 uM M3Q C10 H10 N O3 P c1cc2cccnc....
79 6ZGM - QKK C12 H11 F2 N7 O5 S2 [H]/N=C(N)....
80 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
81 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
82 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
83 6V1P - QNA C10 H9 B F O5 [B-]1([C@@....
84 6EUM ic50 = 0.3 uM BY5 C9 H5 F3 O2 S c1cc(c(c(c....
85 6EWE ic50 = 3.1 uM C0W C11 H8 O2 S2 c1ccc2c(c1....
86 6F2N ic50 = 0.2 uM CF8 C20 H16 O2 S c1ccc2cc(c....
87 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
88 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 [B-]1([C@H....
89 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
90 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
91 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
92 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
93 6TMC ic50 = 0.53 uM NL5 C14 H19 N3 O3 S CC(C)OCc1c....
94 6R73 - LMP C17 H27 N3 O6 S C[C@H]1[C@....
95 6RZR - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
96 6RZS - LHT C22 H27 N3 O8 S C[C@@H]1[C....
97 5NDB - 8TW C7 H8 Cl2 O4 S C1=S[C@H]2....
98 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
99 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
100 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
101 2DOO Kd = 67 nM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
102 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
103 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
104 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
105 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
106 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
107 4EXS Ki = 39 uM X8Z C9 H15 N O3 S C[C@H](CS)....
108 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MCO; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 X8Z 1 1
2 MCO 1 1
3 EER 0.777778 0.893617
4 EEO 0.744681 0.913043
5 EEL 0.652174 0.893617
6 N7P 0.488889 0.847826
7 N8P 0.488889 0.847826
8 EF9 0.428571 0.8
9 ZAH 0.428571 0.777778
10 GHE 0.423077 0.8
11 EF0 0.423077 0.833333
12 SLC 0.407407 0.803922
13 ALA PRO 0.403846 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: MCO; Similar ligands found: 163
No: Ligand Similarity coefficient
1 GLY PRO 0.9163
2 PSJ 0.9084
3 DAL DAL 0.9065
4 HA7 0.9049
5 AOS 0.9048
6 HDL 0.9021
7 XQI 0.8991
8 FA3 0.8966
9 TAG 0.8965
10 IPM 0.8955
11 4WK 0.8948
12 FOC 0.8946
13 GTC 0.8934
14 FIX 0.8912
15 C4L 0.8897
16 ASC 0.8892
17 K3Q 0.8883
18 FA1 0.8853
19 RAT 0.8851
20 ICT 0.8850
21 SDD 0.8835
22 SKM 0.8821
23 791 0.8821
24 E35 0.8819
25 XXG 0.8819
26 ADA 0.8818
27 CKU 0.8813
28 NCD 0.8804
29 AX3 0.8802
30 QAS 0.8802
31 REL 0.8801
32 23J 0.8801
33 2AL 0.8800
34 293 0.8797
35 8WT 0.8796
36 GCO 0.8791
37 C9E 0.8788
38 GZ8 0.8784
39 5RO 0.8784
40 VXX 0.8783
41 LNR 0.8781
42 6DP 0.8779
43 9KH 0.8779
44 CS2 0.8777
45 DOR 0.8772
46 4ME 0.8768
47 BDP 0.8764
48 OA3 0.8758
49 PRZ 0.8757
50 GZL 0.8755
51 8TX 0.8755
52 JTH 0.8744
53 AVI 0.8744
54 549 0.8739
55 3CR 0.8738
56 ORO 0.8738
57 I38 0.8735
58 55D 0.8732
59 SOR 0.8728
60 DEE 0.8728
61 GCU 0.8726
62 KJM 0.8724
63 AIN 0.8722
64 5ZZ 0.8718
65 E0O 0.8717
66 EVA 0.8716
67 R9S 0.8715
68 TRC 0.8715
69 DHK 0.8715
70 EGR 0.8709
71 3BU 0.8707
72 1AL 0.8705
73 VOH 0.8705
74 ZZZ 0.8703
75 EDR 0.8702
76 2CZ 0.8702
77 L99 0.8701
78 AH8 0.8698
79 UFO 0.8696
80 PZI 0.8695
81 EV0 0.8695
82 BGC 0.8694
83 FUD 0.8694
84 49N 0.8694
85 EPR 0.8693
86 NFQ 0.8692
87 JND 0.8692
88 SAF 0.8690
89 R9Y 0.8688
90 O2A 0.8681
91 CIT 0.8679
92 DQA 0.8678
93 8NX 0.8678
94 HL4 0.8675
95 NLQ 0.8671
96 AEH 0.8670
97 2D8 0.8667
98 PFL 0.8666
99 6J9 0.8666
100 069 0.8662
101 F69 0.8660
102 B4O 0.8659
103 GM7 0.8658
104 MIC 0.8655
105 HPT 0.8654
106 57O 0.8654
107 3MG 0.8654
108 GLO 0.8653
109 GDL 0.8653
110 61M 0.8652
111 OMD 0.8649
112 KTA 0.8646
113 ZXD 0.8645
114 4TU 0.8644
115 FBU 0.8641
116 256 0.8634
117 FLC 0.8633
118 AVJ 0.8631
119 GJS 0.8628
120 NDG 0.8626
121 M02 0.8625
122 PDC 0.8623
123 NAG 0.8620
124 H7Y 0.8619
125 QUS 0.8618
126 MJ2 0.8618
127 FBW 0.8617
128 GCB 0.8614
129 39U 0.8610
130 YQA 0.8610
131 M1Z 0.8609
132 QAT 0.8607
133 2C0 0.8603
134 3R6 0.8602
135 SHG 0.8600
136 RNT 0.8597
137 GHM 0.8594
138 LGC 0.8594
139 F12 0.8590
140 CCB 0.8589
141 KG1 0.8588
142 SYM 0.8586
143 NSG 0.8579
144 KDO 0.8576
145 AS3 0.8574
146 APS 0.8572
147 SOL 0.8571
148 HHH 0.8571
149 N7I 0.8568
150 2B4 0.8565
151 67X 0.8560
152 EMZ 0.8557
153 4P0 0.8555
154 A7K 0.8552
155 SF9 0.8547
156 KBR 0.8543
157 8W9 0.8538
158 3IT 0.8537
159 XCZ 0.8535
160 6R8 0.8534
161 F31 0.8533
162 IBM 0.8517
163 MRW 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1m2x.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1m2x.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1m2x.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1M2X; Ligand: MCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1m2x.bio4) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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