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;
submit data
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 1443 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 1205 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 1039 families.
1 5NJI - 8Z2 C33 H56 N7 O17 P3 S CCCCCCCCC/....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8Z2; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 8Z2 1 1
2 COO 0.833333 0.966667
3 1GZ 0.821429 0.956044
4 UCC 0.818182 0.988889
5 ST9 0.818182 0.988889
6 5F9 0.818182 0.988889
7 MFK 0.818182 0.988889
8 DCC 0.818182 0.988889
9 MYA 0.818182 0.988889
10 CO8 0.811189 0.988889
11 MRS 0.795918 0.988889
12 MRR 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 UOQ 0.777027 0.967033
20 NHM 0.777027 0.967033
21 NHW 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 COW 0.746575 0.934783
38 HGG 0.746575 0.945055
39 MCA 0.744828 0.956044
40 CAA 0.744828 0.955556
41 DCA 0.744526 0.944444
42 COK 0.741259 0.923913
43 SOP 0.741259 0.945055
44 MC4 0.739726 0.93617
45 SCA 0.739726 0.945055
46 GRA 0.736486 0.945055
47 CMC 0.736111 0.923913
48 IRC 0.734694 0.955556
49 BYC 0.734694 0.945055
50 3CP 0.734694 0.923913
51 COA 0.733813 0.944444
52 30N 0.730496 0.867347
53 AMX 0.730496 0.933333
54 BCA 0.72973 0.934783
55 FAQ 0.72973 0.945055
56 HAX 0.727273 0.903226
57 A1S 0.726027 0.945055
58 CMX 0.725352 0.923077
59 NMX 0.724138 0.857143
60 YNC 0.720779 0.956044
61 FAM 0.72028 0.903226
62 TGC 0.72 0.934783
63 ETB 0.719424 0.912088
64 2CP 0.716216 0.934783
65 2NE 0.715232 0.924731
66 1CZ 0.715232 0.934783
67 SCO 0.713287 0.923077
68 COF 0.711409 0.904255
69 2KQ 0.711409 0.967033
70 CO7 0.709459 0.966667
71 FCX 0.708333 0.893617
72 CAJ 0.707483 0.945055
73 SCD 0.707483 0.923077
74 4CA 0.706667 0.913979
75 MCD 0.705479 0.945055
76 CA6 0.705479 0.878788
77 4KX 0.696774 0.935484
78 CIC 0.69281 0.923913
79 4CO 0.688312 0.913979
80 0FQ 0.688312 0.923913
81 01A 0.683871 0.885417
82 HFQ 0.681529 0.904255
83 1CV 0.679487 0.945055
84 CA8 0.677632 0.86
85 1HA 0.677019 0.924731
86 YE1 0.675497 0.913043
87 NHQ 0.675 0.934066
88 F8G 0.668712 0.946809
89 S0N 0.660256 0.903226
90 CCQ 0.660256 0.925532
91 UCA 0.656805 0.967033
92 7L1 0.655405 0.977778
93 01K 0.652439 0.945055
94 COA PLM 0.641509 0.956044
95 PLM COA 0.641509 0.956044
96 CA3 0.640719 0.923913
97 COT 0.638554 0.923913
98 93P 0.627907 0.913979
99 CA5 0.612717 0.885417
100 93M 0.610169 0.913979
101 COD 0.598639 0.933333
102 5TW 0.594595 0.946809
103 4BN 0.594595 0.946809
104 OXT 0.566845 0.926316
105 HMG 0.560241 0.913043
106 JBT 0.554404 0.907216
107 BSJ 0.547872 0.894737
108 ASP ASP ASP ILE CMC NH2 0.513661 0.903226
109 PAP 0.492647 0.766667
110 191 0.488235 0.897959
111 SFC 0.480447 0.945652
112 RFC 0.480447 0.945652
113 ACE SER ASP ALY THR NH2 COA 0.467337 0.903226
114 PPS 0.460993 0.714286
115 0WD 0.450617 0.765957
116 A3P 0.448529 0.755556
117 MDE 0.443299 0.989011
118 1ZZ 0.430464 0.857143
119 OMR 0.425 0.868132
120 PUA 0.411765 0.795699
121 PTJ 0.411765 0.824176
122 3AM 0.404412 0.744444
123 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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