Receptor
PDB id Resolution Class Description Source Keywords
6REQ 2.2 Å EC: 5.4.99.2 METHYLMALONYL-COA MUTASE, 3-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
3CP A:1801;
C:2801;
Valid;
Valid;
none;
none;
submit data
853.623 C25 H42 N7 O18 P3 S CC(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 A:3001;
C:3002;
Invalid;
Invalid;
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: 3CP; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 3CP 1 1
2 CMC 0.867188 1
3 A1S 0.853846 0.977273
4 SOP 0.844961 0.977273
5 CMX 0.84252 0.977012
6 CIC 0.837037 1
7 COS 0.834646 0.955056
8 CAO 0.834646 0.944444
9 SCO 0.828125 0.977012
10 2CP 0.827068 0.988636
11 GRA 0.822222 0.977273
12 ACO 0.821705 0.944444
13 OXK 0.816794 0.977273
14 SCA 0.813433 0.977273
15 MLC 0.81203 0.977273
16 3KK 0.80916 0.955056
17 FYN 0.80916 0.977012
18 COF 0.807407 0.955556
19 AMX 0.806202 0.965517
20 COO 0.80597 0.955056
21 SCD 0.804511 0.977012
22 COK 0.80303 0.955056
23 4CA 0.801471 0.966292
24 1VU 0.796992 0.944444
25 CO6 0.796992 0.955056
26 COA 0.796875 0.977012
27 0T1 0.796875 0.954545
28 DCA 0.795276 0.932584
29 HGG 0.794118 0.977273
30 2KQ 0.794118 0.955556
31 MCA 0.792593 0.966292
32 30N 0.792308 0.894737
33 2MC 0.791045 0.913979
34 TGC 0.789855 0.988636
35 MCD 0.789474 0.955056
36 0ET 0.785714 0.955556
37 1HE 0.785185 0.955556
38 3HC 0.785185 0.965909
39 BCO 0.785185 0.955056
40 IVC 0.785185 0.965909
41 ETB 0.78125 0.9
42 COW 0.781022 0.944444
43 BYC 0.781022 0.955056
44 1GZ 0.781022 0.944444
45 FCX 0.780303 0.944444
46 CAA 0.779412 0.965909
47 0FQ 0.778571 0.977273
48 4CO 0.778571 0.966292
49 CAJ 0.777778 0.955056
50 CA6 0.776119 0.886598
51 BCA 0.775362 0.944444
52 UOQ 0.774648 0.955556
53 NHM 0.774648 0.955556
54 NHW 0.774648 0.955556
55 HAX 0.774436 0.933333
56 YXR 0.773723 0.867347
57 YXS 0.773723 0.867347
58 MC4 0.773723 0.904255
59 01A 0.77305 0.934783
60 1CZ 0.771429 0.966292
61 NMX 0.77037 0.884211
62 HXC 0.769784 0.934066
63 IRC 0.768116 0.965909
64 KFV 0.768116 0.876289
65 CS8 0.767606 0.945055
66 FAM 0.766917 0.933333
67 CA3 0.765101 0.977273
68 YZS 0.762963 0.867347
69 KGP 0.762963 0.867347
70 FAQ 0.76259 0.955056
71 NHQ 0.760274 0.988506
72 CO8 0.758865 0.934066
73 2NE 0.758865 0.934066
74 HFQ 0.756944 0.955556
75 1CV 0.755245 0.977273
76 MYA 0.753521 0.934066
77 MFK 0.753521 0.934066
78 5F9 0.753521 0.934066
79 DCC 0.753521 0.934066
80 ST9 0.753521 0.934066
81 UCC 0.753521 0.934066
82 93P 0.746753 0.988636
83 KGJ 0.746377 0.875
84 01K 0.744966 0.977273
85 MRR 0.744828 0.934066
86 MRS 0.744828 0.934066
87 WCA 0.743056 0.934066
88 CA8 0.742857 0.867347
89 YE1 0.741007 0.94382
90 DAK 0.739726 0.945055
91 HDC 0.737931 0.934066
92 4KX 0.737931 0.923913
93 8Z2 0.734694 0.923913
94 LCV 0.728571 0.877551
95 SO5 0.728571 0.877551
96 J5H 0.727891 0.955056
97 YNC 0.727891 0.944444
98 S0N 0.722222 0.955056
99 KGA 0.71831 0.885417
100 COT 0.717105 0.977273
101 1HA 0.715232 0.934066
102 F8G 0.694805 0.914894
103 93M 0.691358 0.988636
104 RMW 0.685535 0.934066
105 CA5 0.685535 0.934783
106 CCQ 0.675676 0.934783
107 7L1 0.671429 0.944444
108 CO7 0.668966 0.955056
109 UCA 0.660494 0.934066
110 COD 0.647059 0.965517
111 N9V 0.642384 0.923077
112 OXT 0.611429 0.894737
113 4BN 0.60452 0.894737
114 5TW 0.60452 0.894737
115 COA FLC 0.593103 0.943182
116 BUA COA 0.592105 0.922222
117 6NA COA 0.583333 0.902174
118 JBT 0.579235 0.895833
119 BSJ 0.573034 0.966667
120 DKA COA 0.572327 0.902174
121 EO3 COA 0.572327 0.902174
122 DAO COA 0.572327 0.902174
123 X90 COA 0.572327 0.902174
124 PLM COA 0.572327 0.902174
125 DCR COA 0.572327 0.902174
126 MYR COA 0.572327 0.902174
127 HMG 0.56962 0.94382
128 ASP ASP ASP ILE NH2 CMC 0.564706 0.955056
129 PAP 0.536 0.793103
130 ACE SER ASP ALY THR NH2 COA 0.518919 0.955056
131 MET VAL ASN ALA CMC 0.5 0.933333
132 PPS 0.48855 0.736842
133 A3P 0.488 0.781609
134 RFC 0.48538 0.934066
135 SFC 0.48538 0.934066
136 0WD 0.473684 0.771739
137 ACE MET LEU GLY PRO NH2 COA 0.467337 0.933333
138 5AD NJS 0.447514 0.913979
139 PTJ 0.433566 0.873563
140 3AM 0.428571 0.770115
141 WAQ 0.426573 0.862069
142 PUA 0.42236 0.802198
143 A22 0.421429 0.795455
144 PAJ 0.415493 0.885057
145 A2D 0.415385 0.784091
146 HQG 0.414286 0.816092
147 3OD 0.413793 0.827586
148 UBG 0.412429 0.826087
149 AGS 0.411765 0.788889
150 ATR 0.411765 0.781609
151 9BG 0.411392 0.771739
152 YLB 0.406452 0.909091
153 ADP 0.406015 0.804598
154 YLP 0.405229 0.88764
155 48N 0.405229 0.811111
156 A2R 0.404255 0.816092
157 8LE 0.402878 0.850575
158 F2R 0.402516 0.866667
159 NA7 0.4 0.83908
160 OAD 0.4 0.827586
Similar Ligands (3D)
Ligand no: 1; Ligand: 3CP; 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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