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
Ligand no: 1; Ligand: 3CP; Similar ligands found: 150
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 CAO 0.834646 0.944444
8 COS 0.834646 0.955056
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 FYN 0.80916 0.977012
17 3KK 0.80916 0.955056
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 0T1 0.796875 0.954545
27 COA 0.796875 0.977012
28 DCA 0.795276 0.932584
29 2KQ 0.794118 0.955556
30 HGG 0.794118 0.977273
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 BCO 0.785185 0.955056
39 IVC 0.785185 0.965909
40 3HC 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 4CO 0.778571 0.966292
48 0FQ 0.778571 0.977273
49 CAJ 0.777778 0.955056
50 CA6 0.776119 0.886598
51 BCA 0.775362 0.944444
52 NHM 0.774648 0.955556
53 NHW 0.774648 0.955556
54 UOQ 0.774648 0.955556
55 HAX 0.774436 0.933333
56 YXS 0.773723 0.867347
57 MC4 0.773723 0.904255
58 YXR 0.773723 0.867347
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 KFV 0.768116 0.876289
64 IRC 0.768116 0.965909
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 2NE 0.758865 0.934066
73 CO8 0.758865 0.934066
74 HFQ 0.756944 0.955556
75 1CV 0.755245 0.977273
76 DCC 0.753521 0.934066
77 MFK 0.753521 0.934066
78 MYA 0.753521 0.934066
79 UCC 0.753521 0.934066
80 5F9 0.753521 0.934066
81 ST9 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 SO5 0.728571 0.877551
95 LCV 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 CA5 0.685535 0.934783
105 CCQ 0.675676 0.934783
106 7L1 0.671429 0.944444
107 CO7 0.668966 0.955056
108 UCA 0.660494 0.934066
109 COD 0.647059 0.965517
110 N9V 0.642384 0.923077
111 OXT 0.611429 0.894737
112 5TW 0.60452 0.894737
113 4BN 0.60452 0.894737
114 COA FLC 0.593103 0.943182
115 JBT 0.579235 0.895833
116 BSJ 0.573034 0.966667
117 COA PLM 0.572327 0.902174
118 PLM COA 0.572327 0.902174
119 HMG 0.56962 0.94382
120 ASP ASP ASP ILE CMC NH2 0.564706 0.955056
121 PAP 0.536 0.793103
122 ACE SER ASP ALY THR NH2 COA 0.518919 0.955056
123 191 0.493827 0.848485
124 PPS 0.48855 0.736842
125 A3P 0.488 0.781609
126 RFC 0.48538 0.934066
127 SFC 0.48538 0.934066
128 0WD 0.473684 0.771739
129 PTJ 0.433566 0.873563
130 3AM 0.428571 0.770115
131 WAQ 0.426573 0.862069
132 PUA 0.42236 0.802198
133 A22 0.421429 0.795455
134 PAJ 0.415493 0.885057
135 A2D 0.415385 0.784091
136 HQG 0.414286 0.816092
137 3OD 0.413793 0.827586
138 SAP 0.411765 0.788889
139 ATR 0.411765 0.781609
140 AGS 0.411765 0.788889
141 9BG 0.411392 0.771739
142 YLB 0.406452 0.909091
143 ADP 0.406015 0.804598
144 YLP 0.405229 0.88764
145 48N 0.405229 0.811111
146 A2R 0.404255 0.816092
147 8LE 0.402878 0.850575
148 F2R 0.402516 0.866667
149 NA7 0.4 0.83908
150 OAD 0.4 0.827586
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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