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 (2D)
Ligand no: 1; Ligand: 2CP; Similar ligands found: 165
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 CAO 0.84127 0.934066
7 COS 0.84127 0.944444
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 COK 0.80916 0.944444
21 MCD 0.80916 0.966292
22 SCO 0.806202 0.965909
23 3HC 0.804511 0.955056
24 IVC 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 YXS 0.792593 0.877551
34 YXR 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 HGG 0.786765 0.966292
40 IRC 0.786765 0.955056
41 2KQ 0.786765 0.966667
42 CAA 0.785185 0.955056
43 COO 0.785185 0.944444
44 AMX 0.784615 0.954545
45 0FQ 0.784173 0.966292
46 4CO 0.784173 0.955556
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 COW 0.773723 0.934066
52 BYC 0.773723 0.944444
53 KFV 0.773723 0.886598
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 NHW 0.767606 0.966667
61 NHM 0.767606 0.966667
62 UOQ 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 HFQ 0.762238 0.945055
68 MRS 0.762238 0.945055
69 MRR 0.762238 0.945055
70 CA6 0.755556 0.896907
71 CO8 0.751773 0.945055
72 2NE 0.751773 0.923913
73 01K 0.75 0.988636
74 NMX 0.75 0.875
75 CS8 0.748252 0.956044
76 1CV 0.748252 0.966292
77 MFK 0.746479 0.945055
78 MYA 0.746479 0.945055
79 5F9 0.746479 0.945055
80 UCC 0.746479 0.945055
81 ST9 0.746479 0.945055
82 DCC 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 J5H 0.721088 0.944444
95 YNC 0.721088 0.934066
96 DAK 0.721088 0.934783
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 RMW 0.66875 0.923913
108 UCA 0.664596 0.945055
109 COD 0.664179 0.954545
110 N9V 0.657718 0.913043
111 CO7 0.650685 0.944444
112 COA FLC 0.619718 0.932584
113 4BN 0.617143 0.905263
114 5TW 0.617143 0.905263
115 OXT 0.614943 0.905263
116 BUA COA 0.606667 0.912088
117 JBT 0.59116 0.90625
118 6NA COA 0.587097 0.913043
119 HMG 0.583333 0.933333
120 ASP ASP ASP ILE NH2 CMC 0.577381 0.944444
121 BSJ 0.576271 0.956044
122 MYR COA 0.575949 0.913043
123 DKA COA 0.575949 0.913043
124 DCR COA 0.575949 0.913043
125 X90 COA 0.575949 0.913043
126 PLM COA 0.575949 0.913043
127 EO3 COA 0.575949 0.913043
128 DAO COA 0.575949 0.913043
129 PAP 0.540323 0.784091
130 ACE SER ASP ALY THR NH2 COA 0.530055 0.966292
131 MET VAL ASN ALA CMC 0.527473 0.923077
132 SFC 0.505952 0.945055
133 RFC 0.505952 0.945055
134 ACE MET LEU GLY PRO NH2 COA 0.492308 0.923077
135 PPS 0.492308 0.729167
136 A3P 0.491935 0.772727
137 0WD 0.476821 0.763441
138 5AD NJS 0.474576 0.904255
139 PTJ 0.446809 0.863636
140 PUA 0.433962 0.793478
141 3AM 0.432 0.761364
142 A22 0.42446 0.786517
143 A2D 0.418605 0.775281
144 PAJ 0.41844 0.875
145 HQG 0.417266 0.806818
146 48N 0.417219 0.822222
147 3OD 0.416667 0.818182
148 ATR 0.414815 0.772727
149 AGS 0.414815 0.78022
150 UBG 0.414773 0.817204
151 9BG 0.414013 0.763441
152 ADP 0.409091 0.795455
153 A2R 0.407143 0.806818
154 TXA 0.406897 0.808989
155 8LE 0.405797 0.840909
156 F2R 0.405063 0.857143
157 8LQ 0.404255 0.829545
158 QA7 0.404255 0.840909
159 OAD 0.402778 0.818182
160 NA7 0.402778 0.829545
161 BA3 0.401515 0.775281
162 HEJ 0.4 0.795455
163 8LH 0.4 0.829545
164 ATP 0.4 0.795455
165 YLB 0.4 0.898876
Similar Ligands (3D)
Ligand no: 1; Ligand: 2CP; Similar ligands found: 0
No: Ligand Similarity coefficient
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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