Receptor
PDB id Resolution Class Description Source Keywords
4I56 1.5 Å EC: 1.1.1.88 HMG-COA REDUCTASE FROM PSEUDOMONAS MEVALONII COMPLEXED WITH HMG-COA PSEUDOMONAS MEVALONII OXIDOREDUCTASE
Ref.: A NOVEL ROLE FOR COENZYME A DURING HYDRIDE TRANSFER 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE. BIOCHEMISTRY V. 52 5195 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:503;
B:1002;
A:504;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:1001;
A:502;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
1CZ A:501;
Valid;
none;
submit data
927.725 C27 H44 N7 O19 P3 S2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I4B 1.7 Å EC: 1.1.1.88 HMG-COA REDUCTASE FROM PSEUDOMONAS MEVALONII COMPLEXED WITH INTERMEDIATE HEMIACETAL FORM OF HMG-COA PSEUDOMONAS MEVALONII OXIDOREDUCTASE
Ref.: A NOVEL ROLE FOR COENZYME A DURING HYDRIDE TRANSFER 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE. BIOCHEMISTRY V. 52 5195 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R31 - MEV C6 H11 O4 C[C@@](CCO....
2 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
3 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
4 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
5 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
6 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R31 - MEV C6 H11 O4 C[C@@](CCO....
2 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
3 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
4 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
5 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
6 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R31 - MEV C6 H11 O4 C[C@@](CCO....
2 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
3 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
4 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
5 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
6 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1CZ; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 1CZ 1 1
2 3KK 0.825758 0.966292
3 ACO 0.824427 0.955556
4 OXK 0.819549 0.988636
5 MLC 0.814815 0.988636
6 CO6 0.813433 0.966292
7 2KQ 0.810219 0.966667
8 COS 0.80916 0.944444
9 CAO 0.80916 0.934066
10 1CV 0.808511 0.988636
11 SCA 0.80292 0.988636
12 CMC 0.8 0.966292
13 1VU 0.8 0.955556
14 HGG 0.797101 0.988636
15 MCA 0.79562 0.977528
16 2MC 0.794118 0.924731
17 TGC 0.792857 0.977528
18 COK 0.792593 0.944444
19 IVC 0.788321 0.977273
20 3HC 0.788321 0.977273
21 1HE 0.788321 0.945055
22 BCO 0.788321 0.966292
23 CIC 0.787234 0.966292
24 GRA 0.785714 0.988636
25 FYN 0.785185 0.965909
26 1GZ 0.784173 0.955556
27 COO 0.782609 0.966292
28 CAA 0.782609 0.977273
29 SOP 0.779412 0.944444
30 MC4 0.776978 0.914894
31 SCO 0.776119 0.965909
32 CMX 0.776119 0.965909
33 COA 0.772727 0.965909
34 0T1 0.772727 0.94382
35 BYC 0.771429 0.966292
36 IRC 0.771429 0.977273
37 3CP 0.771429 0.966292
38 COW 0.771429 0.955556
39 DCA 0.770992 0.922222
40 30N 0.768657 0.905263
41 SCD 0.768116 0.965909
42 BCA 0.765957 0.955556
43 FAQ 0.765957 0.966292
44 2CP 0.764286 0.955556
45 A1S 0.76259 0.944444
46 HXC 0.760563 0.945055
47 ETB 0.757576 0.89011
48 FCX 0.757353 0.934066
49 AMX 0.755556 0.954545
50 CA6 0.753623 0.877551
51 CO8 0.75 0.945055
52 2NE 0.75 0.945055
53 COF 0.746479 0.923913
54 5F9 0.744828 0.945055
55 ST9 0.744828 0.945055
56 UCC 0.744828 0.945055
57 DCC 0.744828 0.945055
58 MYA 0.744828 0.945055
59 MFK 0.744828 0.945055
60 FAM 0.744526 0.923077
61 4CA 0.741259 0.934066
62 MCD 0.741007 0.944444
63 HAX 0.73913 0.923077
64 WCA 0.734694 0.945055
65 CS8 0.734694 0.934783
66 4KX 0.72973 0.934783
67 HDC 0.72973 0.945055
68 MRS 0.724832 0.945055
69 MRR 0.724832 0.945055
70 NMX 0.723404 0.875
71 0FQ 0.721088 0.944444
72 4CO 0.721088 0.934066
73 YNC 0.72 0.955556
74 DAK 0.72 0.934783
75 CAJ 0.71831 0.944444
76 0ET 0.716216 0.923913
77 01A 0.716216 0.904255
78 8Z2 0.715232 0.934783
79 YE1 0.708333 0.933333
80 NHW 0.706667 0.923913
81 NHM 0.706667 0.923913
82 UOQ 0.706667 0.923913
83 HFQ 0.701987 0.923913
84 CA8 0.69863 0.896907
85 1HA 0.696774 0.945055
86 S0N 0.691275 0.944444
87 NHQ 0.683871 0.955056
88 01K 0.681529 0.944444
89 CCQ 0.68 0.924731
90 COT 0.666667 0.944444
91 UCA 0.664634 0.945055
92 CO7 0.662162 0.966292
93 CA3 0.658385 0.944444
94 93P 0.654545 0.955556
95 CA5 0.648485 0.904255
96 COD 0.640288 0.954545
97 93M 0.635294 0.955556
98 HMG 0.615385 0.955056
99 4BN 0.6 0.905263
100 5TW 0.6 0.905263
101 OXT 0.588889 0.905263
102 JBT 0.583784 0.90625
103 BSJ 0.569061 0.934783
104 PLM COA 0.567901 0.913043
105 COA PLM 0.567901 0.913043
106 COA MYR 0.567901 0.913043
107 PAP 0.51938 0.784091
108 SFC 0.491329 0.945055
109 RFC 0.491329 0.945055
110 191 0.490909 0.858586
111 PPS 0.485075 0.747368
112 A3P 0.472868 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.472081 0.923077
114 0WD 0.470968 0.763441
115 PTJ 0.431507 0.863636
116 3OD 0.421769 0.818182
117 SAP 0.42029 0.820225
118 AGS 0.42029 0.820225
119 A22 0.41958 0.786517
120 OAD 0.417808 0.818182
121 3AM 0.415385 0.761364
122 PAJ 0.413793 0.875
123 A2D 0.413534 0.775281
124 A2R 0.412587 0.806818
125 PUA 0.412121 0.793478
126 ATR 0.410072 0.772727
127 NA7 0.408163 0.829545
128 ADP 0.404412 0.795455
129 48N 0.403846 0.802198
130 APR 0.402878 0.795455
131 2A5 0.402878 0.818182
132 AR6 0.402878 0.795455
133 NJP 0.401235 0.78022
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I4B; Ligand: 1CV; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 4i4b.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OGN 3OG 0.01811 0.40786 None
2 4RW3 PLM 0.02366 0.42932 1.3245
3 4RW3 TDA 0.03763 0.41336 1.3245
4 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01259 0.45512 1.86916
5 1VHT BA3 0.02612 0.40339 2.29358
6 3SDV 911 0.01516 0.41505 2.33645
7 1DKF OLA 0.01907 0.41014 2.57511
8 3I9U DTU 0.04453 0.40088 2.6616
9 3KU0 ADE 0.04001 0.40564 2.78884
10 1NF8 BOG 0.0021 0.48789 2.89855
11 2F6U CIT 0.04843 0.40368 2.99145
12 3FAL REA 0.02012 0.41626 3.00752
13 5HCN DAO 0.03536 0.41117 3.06513
14 2CB8 MYA 0.005454 0.45989 3.44828
15 4ONT SIA GAL BGC 0.03841 0.40621 3.47003
16 2HHP FLC 0.00007551 0.55841 3.50467
17 5V4R MGT 0.0472 0.40848 3.7037
18 4O4Z N2O 0.002738 0.44409 3.8961
19 1TV5 N8E 0.002948 0.4695 4.6729
20 3L24 GOA 0.03226 0.41448 4.6729
21 1RL4 BL5 0.002475 0.473 4.78723
22 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.0153 0.42654 5.32787
23 4URN NOV 0.03982 0.40934 5.33333
24 4V3I ASP LEU THR ARG PRO 0.004809 0.46347 5.44747
25 3FZG SAM 0.02479 0.40128 5.5
26 5EY0 GTP 0.02718 0.4095 5.83942
27 3TDC 0EU 0.00005564 0.60552 6.30841
28 1J78 OLA 0.04906 0.41002 6.30841
29 1M2Z BOG 0.04122 0.41148 7.00389
30 1XZ3 ICF 0.008038 0.45768 7.47126
31 3QDY A2G GAL 0.02121 0.42667 7.69231
32 3QDT A2G GAL 0.02687 0.42052 7.69231
33 3B6C SDN 0.03435 0.41186 7.69231
34 5OCA 9QZ 0.01298 0.44709 7.98319
35 5UGW GSH 0.0117 0.41276 8
36 4V2O CLQ 0.03625 0.40667 8.53659
37 4F4S EFO 0.01653 0.42914 9.21053
38 1XVB 3BR 0.03195 0.40586 9.76864
39 4MGA 27L 0.009445 0.44978 9.80392
40 4TV1 36M 0.01703 0.42843 9.96016
41 2Y69 CHD 0.04542 0.40007 10
42 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03677 0.42521 12.9252
43 5E95 GDP 0.02149 0.40114 14.2857
44 2VWA PTY 0.0101 0.45093 17.8218
45 5TDC NMM ILE PHE SER 0.03661 0.41085 19.7368
Pocket No.: 2; Query (leader) PDB : 4I4B; Ligand: NAD; Similar sites found: 66
This union binding pocket(no: 2) in the query (biounit: 4i4b.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OGN 3OG 0.03978 0.40871 None
2 5DXI TRE 0.03755 0.40711 1.3245
3 4YDS ATP 0.03107 0.43196 1.75439
4 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.02438 0.45512 1.86916
5 1G6H ADP 0.007364 0.47337 1.94553
6 4WZ6 ATP 0.008913 0.46615 2.06897
7 5IRN ADP 0.03093 0.41434 2.1028
8 1G8S MET 0.02239 0.44285 2.17391
9 1QY8 RDI 0.04518 0.40586 2.23048
10 1JI0 ATP 0.02693 0.43553 2.5
11 5E5U MLI 0.00008055 0.58514 2.51256
12 3NHB ADP 0.01567 0.45186 2.61438
13 4AG5 ADP 0.04522 0.4244 2.80612
14 3C8F MT2 0.04876 0.40947 2.85714
15 1NF8 BOG 0.00631 0.48105 2.89855
16 2BCG GDP 0.04421 0.40084 2.91262
17 4LC1 GDP 0.0461 0.41479 2.96736
18 3P2H NOO 0.03532 0.40846 2.98507
19 3FAL REA 0.02645 0.42105 3.00752
20 1W5T ADP 0.03766 0.40705 3.15534
21 2Q8H TF4 0.04342 0.42124 3.4398
22 2CB8 MYA 0.01197 0.45989 3.44828
23 1JJ7 ADP 0.007778 0.46665 3.46154
24 2HHP FLC 0.0001668 0.55841 3.50467
25 2Z9V PXM 0.03613 0.4282 3.57143
26 3ZS7 ATP 0.01281 0.41861 3.66667
27 5EDE 5M6 0.02608 0.42137 3.80952
28 2OG2 MLI 0.03195 0.45095 3.89972
29 1YQT ADP 0.03965 0.42833 3.97196
30 4O48 ASP 0.0387 0.42752 4.51807
31 1TV5 N8E 0.006814 0.4695 4.6729
32 2AL2 PEP 0.01753 0.43397 4.6729
33 2JHP GUN 0.03056 0.43349 4.6729
34 3K5X P8D 0.0373 0.41986 4.75
35 3LRE ADP 0.02067 0.44936 4.78873
36 2Q0L NAP 0.03485 0.41168 4.82315
37 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01347 0.4482 5.32787
38 1GOJ ADP 0.03059 0.43825 5.35211
39 3EHG ATP 0.01051 0.44577 5.46875
40 3B5J 12D 0.02899 0.43369 5.76132
41 3KTA AP5 0.0189 0.4253 5.78035
42 2GKL PD2 0.0251 0.42565 6.1674
43 5H67 ATP 0.01691 0.4348 6.25
44 3TDC 0EU 0.0001243 0.60552 6.30841
45 2CBZ ATP 0.01218 0.45908 6.32911
46 1ZMD NAI 0.02297 0.40196 6.54206
47 2AWN ADP 0.002094 0.50357 6.56168
48 4C5N ACP 0.006983 0.42515 6.88406
49 1M2Z BOG 0.02299 0.44592 7.00389
50 1XZ3 ICF 0.01904 0.45444 7.47126
51 4PPF FLC 0.03192 0.42556 8.28571
52 1YYE 196 0.02692 0.42065 8.58209
53 1H0A I3P 0.02319 0.43761 8.86076
54 4F4S EFO 0.02814 0.43443 9.21053
55 4QM9 CYS 0.01307 0.45456 9.24856
56 4TV1 36M 0.02837 0.43423 9.96016
57 4YSX EPH 0.03332 0.40171 10.1064
58 4FE2 ASP 0.04242 0.40726 10.1961
59 2ACV UDP 0.04612 0.40835 10.514
60 2J5V PCA 0.01493 0.44341 11.9891
61 4PU6 ASP 0.02389 0.4385 12.2137
62 3HST MLR 0.04466 0.40611 12.766
63 5KOH HCA 0.04582 0.41636 13.0841
64 2W58 ADP 0.04064 0.42925 13.8614
65 2VWA PTY 0.02226 0.44873 17.8218
66 2Q6B HR2 0.000000001515 0.54433 32.7103
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