Receptor
PDB id Resolution Class Description Source Keywords
7REQ 2.2 Å EC: 5.4.99.2 METHYLMALONYL-COA MUTASE, 2-CARBOXYPROPYL-COA INHIBITOR COMP PROPIONIBACTERIUM FREUDENREICHII SUBSPSHERMANII ISOMERASE MUTASE INTRAMOLECULAR TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SUBSTRATE COMPLEXES OF METHYLMALONYL-COA MUTASE. BIOCHEMISTRY V. 38 7999 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2CP A:1801;
C:2801;
Valid;
Valid;
none;
none;
submit data
853.623 C25 H42 N7 O18 P3 S C[C@@...
B12 A:1800;
C:2800;
Part of Protein;
Part of Protein;
none;
none;
submit data
1330.36 C62 H89 Co N13 O14 P Cc1cc...
GOL B:3001;
B:3002;
D:3003;
D:3004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1REQ 2 Å EC: 5.4.99.2 METHYLMALONYL-COA MUTASE PROPIONIBACTERIUM FREUDENREICHII SUBSPSHERMANII ISOMERASE MUTASE INTRAMOLECULAR TRANSFERASE
Ref.: HOW COENZYME B12 RADICALS ARE GENERATED: THE CRYSTA STRUCTURE OF METHYLMALONYL-COENZYME A MUTASE AT 2 A RESOLUTION. STRUCTURE V. 4 339 1996
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6REQ - 3CP C25 H42 N7 O18 P3 S CC(C)(CO[P....
2 2REQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5REQ - MCD C26 H42 N7 O19 P3 C[C@@H](C(....
4 4REQ - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
5 7REQ - 2CP C25 H42 N7 O18 P3 S C[C@@H](CS....
6 1REQ - DCA C21 H36 N7 O16 P3 CCNC(=O)CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6REQ - 3CP C25 H42 N7 O18 P3 S CC(C)(CO[P....
2 2REQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5REQ - MCD C26 H42 N7 O19 P3 C[C@@H](C(....
4 4REQ - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
5 7REQ - 2CP C25 H42 N7 O18 P3 S C[C@@H](CS....
6 1REQ - DCA C21 H36 N7 O16 P3 CCNC(=O)CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6REQ - 3CP C25 H42 N7 O18 P3 S CC(C)(CO[P....
2 2REQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5REQ - MCD C26 H42 N7 O19 P3 C[C@@H](C(....
4 4REQ - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
5 7REQ - 2CP C25 H42 N7 O18 P3 S C[C@@H](CS....
6 1REQ - DCA C21 H36 N7 O16 P3 CCNC(=O)CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2CP; Similar ligands found: 154
No: Ligand ECFP6 Tc MDL keys Tc
1 2CP 1 1
2 CMC 0.859375 0.988636
3 SOP 0.851562 0.988636
4 A1S 0.846154 0.966292
5 ACO 0.84252 0.955556
6 COS 0.84127 0.944444
7 CAO 0.84127 0.934066
8 FYN 0.829457 0.965909
9 3CP 0.827068 0.988636
10 MCA 0.825758 0.977528
11 OXK 0.823077 0.966292
12 4CA 0.820895 0.955556
13 MLC 0.818182 0.966292
14 0ET 0.817518 0.966667
15 COA 0.81746 0.965909
16 CO6 0.816794 0.966292
17 CIC 0.816176 0.988636
18 3KK 0.815385 0.966292
19 COF 0.813433 0.945055
20 MCD 0.80916 0.966292
21 COK 0.80916 0.944444
22 SCO 0.806202 0.965909
23 IVC 0.804511 0.955056
24 3HC 0.804511 0.955056
25 0T1 0.80315 0.94382
26 1VU 0.80303 0.955556
27 DCA 0.801587 0.94382
28 FCX 0.8 0.934066
29 FAM 0.8 0.923077
30 30N 0.79845 0.885417
31 2MC 0.796992 0.924731
32 SCA 0.792593 0.966292
33 YXR 0.792593 0.877551
34 YXS 0.792593 0.877551
35 CMX 0.792308 0.965909
36 1HE 0.791045 0.945055
37 BCO 0.791045 0.944444
38 ETB 0.787402 0.911111
39 IRC 0.786765 0.955056
40 2KQ 0.786765 0.966667
41 HGG 0.786765 0.966292
42 CAA 0.785185 0.955056
43 COO 0.785185 0.944444
44 AMX 0.784615 0.954545
45 4CO 0.784173 0.955556
46 0FQ 0.784173 0.966292
47 TGC 0.782609 0.977528
48 MC4 0.779412 0.914894
49 01A 0.778571 0.924731
50 GRA 0.775362 0.966292
51 BYC 0.773723 0.944444
52 KFV 0.773723 0.886598
53 COW 0.773723 0.934066
54 1GZ 0.773723 0.934066
55 SCD 0.77037 0.965909
56 YZS 0.768657 0.877551
57 KGP 0.768657 0.877551
58 BCA 0.768116 0.934066
59 FAQ 0.768116 0.944444
60 UOQ 0.767606 0.966667
61 NHM 0.767606 0.966667
62 NHW 0.767606 0.966667
63 HAX 0.766917 0.923077
64 NHQ 0.765517 0.977273
65 1CZ 0.764286 0.955556
66 HXC 0.76259 0.945055
67 MRS 0.762238 0.945055
68 MRR 0.762238 0.945055
69 HFQ 0.762238 0.945055
70 CA6 0.755556 0.896907
71 CO8 0.751773 0.945055
72 2NE 0.751773 0.923913
73 NMX 0.75 0.875
74 01K 0.75 0.988636
75 1CV 0.748252 0.966292
76 CS8 0.748252 0.956044
77 ST9 0.746479 0.945055
78 MFK 0.746479 0.945055
79 MYA 0.746479 0.945055
80 5F9 0.746479 0.945055
81 DCC 0.746479 0.945055
82 UCC 0.746479 0.945055
83 SO5 0.746377 0.887755
84 LCV 0.746377 0.887755
85 CAJ 0.744526 0.966292
86 HDC 0.743056 0.945055
87 KGJ 0.73913 0.885417
88 WCA 0.736111 0.923913
89 KGA 0.735714 0.895833
90 YE1 0.733813 0.933333
91 4KX 0.731034 0.913979
92 CA8 0.723404 0.858586
93 COT 0.721854 0.966292
94 YNC 0.721088 0.934066
95 DAK 0.721088 0.934783
96 J5H 0.721088 0.944444
97 93P 0.717949 0.977528
98 8Z2 0.716216 0.934783
99 S0N 0.715278 0.944444
100 CA3 0.712418 0.966292
101 F8G 0.699346 0.925532
102 1HA 0.697368 0.923913
103 93M 0.695652 0.977528
104 CCQ 0.691781 0.945652
105 CA5 0.689873 0.924731
106 7L1 0.688406 0.955556
107 UCA 0.664596 0.945055
108 COD 0.664179 0.954545
109 N9V 0.657718 0.913043
110 CO7 0.650685 0.944444
111 COA FLC 0.619718 0.932584
112 4BN 0.617143 0.905263
113 5TW 0.617143 0.905263
114 OXT 0.614943 0.905263
115 JBT 0.59116 0.90625
116 HMG 0.583333 0.933333
117 ASP ASP ASP ILE CMC NH2 0.577381 0.944444
118 BSJ 0.576271 0.956044
119 COA PLM 0.575949 0.913043
120 PLM COA 0.575949 0.913043
121 PAP 0.540323 0.784091
122 ACE SER ASP ALY THR NH2 COA 0.530055 0.966292
123 SFC 0.505952 0.945055
124 RFC 0.505952 0.945055
125 PPS 0.492308 0.729167
126 A3P 0.491935 0.772727
127 191 0.487654 0.858586
128 0WD 0.476821 0.763441
129 PTJ 0.446809 0.863636
130 PUA 0.433962 0.793478
131 3AM 0.432 0.761364
132 A22 0.42446 0.786517
133 A2D 0.418605 0.775281
134 PAJ 0.41844 0.875
135 HQG 0.417266 0.806818
136 48N 0.417219 0.822222
137 3OD 0.416667 0.818182
138 ATR 0.414815 0.772727
139 SAP 0.414815 0.78022
140 AGS 0.414815 0.78022
141 9BG 0.414013 0.763441
142 ADP 0.409091 0.795455
143 A2R 0.407143 0.806818
144 TXA 0.406897 0.808989
145 8LE 0.405797 0.840909
146 F2R 0.405063 0.857143
147 8LQ 0.404255 0.829545
148 NA7 0.402778 0.829545
149 OAD 0.402778 0.818182
150 BA3 0.401515 0.775281
151 HEJ 0.4 0.795455
152 ATP 0.4 0.795455
153 YLB 0.4 0.898876
154 8LH 0.4 0.829545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1REQ; Ligand: DCA; 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: 1req.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1REQ; Ligand: DCA; 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: 1req.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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