Receptor
PDB id Resolution Class Description Source Keywords
5NJI 1.6 Å NON-ENZYME: OTHER STRUCTURE OF THE DEHYDRATASE DOMAIN OF PPSC FROM MYCOBACTERI TUBERCULOSIS IN COMPLEX WITH C12:1-COA MYCOBACTERIUM TUBERCULOSIS DEHYDRATASE POLYKETIDE COMPLEX TUBERCULOSIS TRANSFERASE
Ref.: INSIGHTS INTO SUBSTRATE MODIFICATION BY DEHYDRATASE TYPE I POLYKETIDE SYNTHASES. J. MOL. BIOL. V. 429 1554 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8Z2 A:1301;
Valid;
Atoms found LESS than expected: % Diff = 0;
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947.821 C33 H56 N7 O17 P3 S CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NJI 1.6 Å NON-ENZYME: OTHER STRUCTURE OF THE DEHYDRATASE DOMAIN OF PPSC FROM MYCOBACTERI TUBERCULOSIS IN COMPLEX WITH C12:1-COA MYCOBACTERIUM TUBERCULOSIS DEHYDRATASE POLYKETIDE COMPLEX TUBERCULOSIS TRANSFERASE
Ref.: INSIGHTS INTO SUBSTRATE MODIFICATION BY DEHYDRATASE TYPE I POLYKETIDE SYNTHASES. J. MOL. BIOL. V. 429 1554 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 5NJI - 8Z2 C33 H56 N7 O17 P3 S CCCCCCCCC/....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 5NJI - 8Z2 C33 H56 N7 O17 P3 S CCCCCCCCC/....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 5NJI - 8Z2 C33 H56 N7 O17 P3 S CCCCCCCCC/....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8Z2; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 8Z2 1 1
2 COO 0.833333 0.966667
3 1GZ 0.821429 0.956044
4 MFK 0.818182 0.988889
5 UCC 0.818182 0.988889
6 DCC 0.818182 0.988889
7 5F9 0.818182 0.988889
8 MYA 0.818182 0.988889
9 ST9 0.818182 0.988889
10 CO8 0.811189 0.988889
11 MRR 0.795918 0.988889
12 MRS 0.795918 0.988889
13 HDC 0.789116 0.988889
14 0ET 0.787671 0.967033
15 BCO 0.787234 0.966667
16 1VU 0.785714 0.977778
17 HXC 0.784722 0.988889
18 ACO 0.782609 0.977778
19 NHW 0.777027 0.967033
20 NHM 0.777027 0.967033
21 UOQ 0.777027 0.967033
22 3KK 0.771429 0.966667
23 WCA 0.77027 0.945652
24 CAO 0.768116 0.913979
25 COS 0.768116 0.923913
26 OXK 0.765957 0.945055
27 IVC 0.762238 0.955556
28 3HC 0.762238 0.955556
29 CO6 0.760563 0.966667
30 0T1 0.759124 0.944444
31 FYN 0.758865 0.944444
32 CS8 0.758389 0.978022
33 2MC 0.755245 0.946237
34 DAK 0.754967 0.935484
35 1HE 0.75 0.945652
36 MLC 0.75 0.945055
37 KFV 0.746575 0.887755
38 HGG 0.746575 0.945055
39 COW 0.746575 0.934783
40 MCA 0.744828 0.956044
41 CAA 0.744828 0.955556
42 DCA 0.744526 0.944444
43 COK 0.741259 0.923913
44 SOP 0.741259 0.945055
45 YXR 0.739726 0.878788
46 SCA 0.739726 0.945055
47 YXS 0.739726 0.878788
48 MC4 0.739726 0.93617
49 GRA 0.736486 0.945055
50 CMC 0.736111 0.923913
51 3CP 0.734694 0.923913
52 BYC 0.734694 0.945055
53 IRC 0.734694 0.955556
54 COA 0.733813 0.944444
55 30N 0.730496 0.867347
56 AMX 0.730496 0.933333
57 BCA 0.72973 0.934783
58 FAQ 0.72973 0.945055
59 HAX 0.727273 0.903226
60 A1S 0.726027 0.945055
61 CMX 0.725352 0.923077
62 NMX 0.724138 0.857143
63 YNC 0.720779 0.956044
64 FAM 0.72028 0.903226
65 TGC 0.72 0.934783
66 ETB 0.719424 0.912088
67 2CP 0.716216 0.934783
68 1CZ 0.715232 0.934783
69 2NE 0.715232 0.924731
70 SCO 0.713287 0.923077
71 2KQ 0.711409 0.967033
72 COF 0.711409 0.904255
73 CO7 0.709459 0.966667
74 FCX 0.708333 0.893617
75 CAJ 0.707483 0.945055
76 SCD 0.707483 0.923077
77 4CA 0.706667 0.913979
78 MCD 0.705479 0.945055
79 CA6 0.705479 0.878788
80 4KX 0.696774 0.935484
81 KGP 0.693878 0.878788
82 YZS 0.693878 0.878788
83 CIC 0.69281 0.923913
84 KGJ 0.691275 0.867347
85 KGA 0.688742 0.858586
86 0FQ 0.688312 0.923913
87 4CO 0.688312 0.913979
88 J5H 0.687898 0.945055
89 01A 0.683871 0.885417
90 HFQ 0.681529 0.904255
91 1CV 0.679487 0.945055
92 CA8 0.677632 0.86
93 1HA 0.677019 0.924731
94 YE1 0.675497 0.913043
95 LCV 0.675497 0.87
96 SO5 0.675497 0.87
97 NHQ 0.675 0.934066
98 F8G 0.668712 0.946809
99 CCQ 0.660256 0.925532
100 S0N 0.660256 0.903226
101 UCA 0.656805 0.967033
102 7L1 0.655405 0.977778
103 01K 0.652439 0.945055
104 COA PLM 0.641509 0.956044
105 PLM COA 0.641509 0.956044
106 CA3 0.640719 0.923913
107 COT 0.638554 0.923913
108 N9V 0.628931 0.934783
109 93P 0.627907 0.913979
110 CA5 0.612717 0.885417
111 93M 0.610169 0.913979
112 COD 0.598639 0.933333
113 4BN 0.594595 0.946809
114 5TW 0.594595 0.946809
115 OXT 0.566845 0.926316
116 COA FLC 0.56129 0.912088
117 HMG 0.560241 0.913043
118 JBT 0.554404 0.907216
119 BSJ 0.547872 0.894737
120 ASP ASP ASP ILE CMC NH2 0.513661 0.903226
121 PAP 0.492647 0.766667
122 191 0.488235 0.897959
123 SFC 0.480447 0.945652
124 RFC 0.480447 0.945652
125 ACE SER ASP ALY THR NH2 COA 0.467337 0.903226
126 PPS 0.460993 0.714286
127 0WD 0.450617 0.765957
128 A3P 0.448529 0.755556
129 MDE 0.443299 0.989011
130 1ZZ 0.430464 0.857143
131 OMR 0.425 0.868132
132 9BG 0.418182 0.747368
133 PTJ 0.411765 0.824176
134 PUA 0.411765 0.795699
135 3AM 0.404412 0.744444
136 A22 0.4 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NJI; Ligand: 8Z2; 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: 5nji.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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