Receptor
PDB id Resolution Class Description Source Keywords
6CO9 1.6 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF RHODOCOCCUS JOSTII RHA1 IPDAB COCHEA-CO RHODOCOCCUS JOSTII (STRAIN RHA1) CHOLESTEROL RING CLEAVING VIRULENCE FACTOR HYDROLASE
Ref.: IPDAB, A VIRULENCE FACTOR INMYCOBACTERIUM TUBERCULO CHOLESTEROL RING-CLEAVING HYDROLASE. PROC. NATL. ACAD. SCI. V. 115 E3378 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:301;
A:302;
A:301;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
F8G B:302;
 Valid;
 none;
 submit data
975.745 C32 H48 N7 O20 P3 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6COJ 1.4 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF RHODOCOCCUS JOSTII RHA1 IPDAB E105A COC COMPLEX RHODOCOCCUS JOSTII (STRAIN RHA1) CHOLESTEROL RING CLEAVING VIRULENCE FACTOR HYDROLASE
Ref.: IPDAB, A VIRULENCE FACTOR INMYCOBACTERIUM TUBERCULO CHOLESTEROL RING-CLEAVING HYDROLASE. PROC. NATL. ACAD. SCI. V. 115 E3378 2018 U.S.A.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 6CO9 - F8G C32 H48 N7 O20 P3 S C[C@@H]1CC....
2 6COJ - F8G C32 H48 N7 O20 P3 S C[C@@H]1CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 6CO9 - F8G C32 H48 N7 O20 P3 S C[C@@H]1CC....
2 6COJ - F8G C32 H48 N7 O20 P3 S C[C@@H]1CC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 6CO9 - F8G C32 H48 N7 O20 P3 S C[C@@H]1CC....
2 6COJ - F8G C32 H48 N7 O20 P3 S C[C@@H]1CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F8G; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 F8G 1 1
2 ACO 0.762238 0.946237
3 BCA 0.746667 0.925532
4 OXK 0.746575 0.935484
5 1VU 0.741497 0.925532
6 BYC 0.74 0.935484
7 COW 0.74 0.925532
8 3KK 0.739726 0.935484
9 2MC 0.736486 0.957447
10 CAO 0.736111 0.885417
11 COS 0.736111 0.894737
12 2NE 0.732026 0.915789
13 CO6 0.72973 0.935484
14 IRC 0.728477 0.924731
15 COK 0.722973 0.894737
16 SCA 0.721854 0.935484
17 BCO 0.72 0.914894
18 IVC 0.72 0.924731
19 1HE 0.72 0.915789
20 MLC 0.72 0.935484
21 3HC 0.72 0.924731
22 CMC 0.718121 0.914894
23 KFV 0.717105 0.861386
24 FYN 0.716216 0.913979
25 COA 0.715278 0.913979
26 COO 0.715232 0.935484
27 MCA 0.715232 0.946237
28 CAA 0.715232 0.924731
29 4KX 0.713376 0.967742
30 30N 0.712329 0.841584
31 SOP 0.711409 0.914894
32 YXS 0.710526 0.852941
33 MC4 0.710526 0.947368
34 YXR 0.710526 0.852941
35 1GZ 0.705882 0.925532
36 HGG 0.705882 0.935484
37 0T1 0.703448 0.893617
38 DCA 0.701389 0.893617
39 FAQ 0.701299 0.935484
40 AMX 0.70068 0.903226
41 2CP 0.699346 0.925532
42 A1S 0.697368 0.914894
43 HXC 0.696774 0.93617
44 GRA 0.696774 0.935484
45 SCO 0.695946 0.913979
46 3CP 0.694805 0.914894
47 ST9 0.694268 0.93617
48 UCC 0.694268 0.93617
49 5F9 0.694268 0.93617
50 DCC 0.694268 0.93617
51 MYA 0.694268 0.93617
52 MFK 0.694268 0.93617
53 J5H 0.69375 0.935484
54 1HA 0.693252 0.915789
55 TGC 0.692308 0.925532
56 FCX 0.691275 0.885417
57 FAM 0.691275 0.875
58 4CA 0.690323 0.905263
59 ETB 0.689655 0.882979
60 CO8 0.687898 0.93617
61 1CZ 0.687898 0.925532
62 WCA 0.685535 0.93617
63 CMX 0.684564 0.913979
64 2KQ 0.683871 0.956989
65 COF 0.683871 0.876289
66 YE1 0.681818 0.904255
67 YZS 0.677632 0.852941
68 KGP 0.677632 0.852941
69 MRS 0.677019 0.93617
70 MRR 0.677019 0.93617
71 HAX 0.675497 0.875
72 KGJ 0.675325 0.841584
73 CS8 0.675 0.926316
74 4CO 0.672956 0.905263
75 YNC 0.67284 0.925532
76 HDC 0.670807 0.93617
77 SCD 0.668831 0.913979
78 CAJ 0.668831 0.914894
79 0ET 0.66875 0.915789
80 8Z2 0.668712 0.946809
81 CA6 0.666667 0.852941
82 MCD 0.666667 0.935484
83 HFQ 0.666667 0.895833
84 CIC 0.666667 0.914894
85 1CV 0.664596 0.935484
86 UCA 0.662791 0.956989
87 DAK 0.662577 0.926316
88 0FQ 0.6625 0.914894
89 NMX 0.662338 0.831683
90 NHM 0.660494 0.915789
91 UOQ 0.660494 0.915789
92 NHW 0.660494 0.915789
93 LCV 0.660256 0.862745
94 SO5 0.660256 0.862745
95 01A 0.658385 0.877551
96 S0N 0.645963 0.914894
97 KGA 0.641509 0.851485
98 CA8 0.641509 0.852941
99 NHQ 0.630952 0.904255
100 7L1 0.62987 0.946237
101 CCQ 0.625767 0.896907
102 COT 0.625731 0.914894
103 01K 0.619883 0.914894
104 RMW 0.619318 0.915789
105 CA3 0.618497 0.914894
106 5TW 0.609626 0.978723
107 4BN 0.609626 0.978723
108 CA5 0.601124 0.877551
109 CO7 0.598765 0.935484
110 93P 0.588889 0.925532
111 N9V 0.586826 0.905263
112 COD 0.585526 0.903226
113 OXT 0.573684 0.917526
114 93M 0.572973 0.925532
115 JBT 0.569231 0.918367
116 BUA COA 0.560241 0.884211
117 COA FLC 0.55 0.882979
118 6NA COA 0.54386 0.905263
119 EO3 COA 0.543353 0.905263
120 X90 COA 0.543353 0.905263
121 MYR COA 0.543353 0.905263
122 DCR COA 0.543353 0.905263
123 PLM COA 0.543353 0.905263
124 DKA COA 0.543353 0.905263
125 DAO COA 0.543353 0.905263
126 HMG 0.540698 0.904255
127 BSJ 0.530928 0.90625
128 ASP ASP ASP ILE NH2 CMC 0.489474 0.875
129 PAP 0.471831 0.741935
130 RFC 0.464865 0.93617
131 SFC 0.464865 0.93617
132 MET VAL ASN ALA CMC 0.458128 0.875
133 0WD 0.451807 0.797872
134 ACE SER ASP ALY THR NH2 COA 0.446602 0.894737
135 PPS 0.442177 0.693069
136 ACE MET LEU GLY PRO NH2 COA 0.437209 0.875
137 A3P 0.429577 0.731183
138 5AD NJS 0.423469 0.957447
139 PUA 0.405714 0.789474
Similar Ligands (3D)
Ligand no: 1; Ligand: F8G; 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 : 6COJ; Ligand: F8G; 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: 6coj.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6COJ; Ligand: F8G; 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: 6coj.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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