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 MORE than expected: % Diff = 2;
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 1256 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 1068 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 922 families.
1 5NJI - 8Z2 C33 H56 N7 O17 P3 S CCCCCCCCC/....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8Z2; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 8Z2 1 1
2 COO 0.833333 0.966667
3 1GZ 0.821429 0.956044
4 ST9 0.818182 0.988889
5 DCC 0.818182 0.988889
6 UCC 0.818182 0.988889
7 MFK 0.818182 0.988889
8 5F9 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 NHW 0.777027 0.967033
20 UOQ 0.777027 0.967033
21 NHM 0.777027 0.967033
22 3KK 0.771429 0.966667
23 WCA 0.77027 0.945652
24 COS 0.768116 0.923913
25 CAO 0.768116 0.913979
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 MLC 0.75 0.945055
36 1HE 0.75 0.945652
37 HGG 0.746575 0.945055
38 COW 0.746575 0.934783
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 SCA 0.739726 0.945055
45 MC4 0.739726 0.93617
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 FAQ 0.72973 0.945055
55 BCA 0.72973 0.934783
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 CA6 0.705479 0.878788
76 MCD 0.705479 0.945055
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 CCQ 0.660256 0.925532
89 S0N 0.660256 0.903226
90 UCA 0.656805 0.967033
91 01K 0.652439 0.945055
92 PLM COA 0.641509 0.956044
93 COA MYR 0.641509 0.956044
94 COA PLM 0.641509 0.956044
95 CA3 0.640719 0.923913
96 COT 0.638554 0.923913
97 93P 0.627907 0.913979
98 CA5 0.612717 0.885417
99 93M 0.610169 0.913979
100 COD 0.598639 0.933333
101 4BN 0.594595 0.946809
102 5TW 0.594595 0.946809
103 OXT 0.566845 0.926316
104 HMG 0.560241 0.913043
105 JBT 0.554404 0.907216
106 BSJ 0.547872 0.894737
107 PAP 0.492647 0.766667
108 191 0.488235 0.897959
109 RFC 0.480447 0.945652
110 SFC 0.480447 0.945652
111 ACE SER ASP ALY THR NH2 COA 0.470297 0.903226
112 PPS 0.460993 0.714286
113 0WD 0.450617 0.765957
114 A3P 0.448529 0.755556
115 MDE 0.443299 0.989011
116 1ZZ 0.430464 0.857143
117 OMR 0.425 0.868132
118 PTJ 0.411765 0.824176
119 PUA 0.411765 0.795699
120 3AM 0.404412 0.744444
121 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: 53
This union binding pocket(no: 1) in the query (biounit: 5nji.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MZQ 1VU 0.0001206 0.42954 None
2 3VSV XYS 0.03842 0.40551 1.86335
3 1PNF NDG NAG 0.02432 0.4161 1.91083
4 4X5S AZM 0.03793 0.40041 2.15517
5 4ZRB COA 0.00008954 0.42311 2.18978
6 1M2Z DEX 0.007935 0.40601 2.33463
7 4MG9 27K 0.02617 0.41009 2.35294
8 4MGA 27L 0.04413 0.40264 2.35294
9 4YMJ 4EJ 0.01846 0.42058 2.63158
10 4KBA 1QM 0.01086 0.42568 2.79503
11 2D24 XYS XYS 0.03819 0.4049 2.79503
12 2QLU ADE 0.01519 0.42635 2.86624
13 3U1T MLI 0.03562 0.40563 2.91262
14 1PN4 HDC 0.00002415 0.48746 3.10559
15 4AZT LY2 0.01739 0.41109 3.10559
16 3G5K BB2 0.01719 0.40051 3.27869
17 2V1O COA 0.004669 0.40094 3.31126
18 2GQS ADP 0.01535 0.40281 3.37553
19 3E3U NVC 0.01579 0.40569 3.5533
20 5JBE MAL 0.009741 0.42954 4.03727
21 5FQK 6NT 0.03099 0.40763 4.08922
22 3LGS ADE 0.03618 0.40418 4.11985
23 1NU4 MLA 0.0137 0.40503 4.12371
24 4DR9 BB2 0.01117 0.40927 4.16667
25 4K4D HFQ 0.0000004543 0.59135 4.37956
26 3D04 SAK 0.003657 0.40516 4.40252
27 4NZ6 DGL 0.02771 0.41022 4.47284
28 3W25 XYP XYP 0.01794 0.41041 4.65839
29 4M6T SAM 0.02966 0.40475 4.91803
30 4GAH 0ET 0.000107 0.45797 5.26316
31 1U5R ATP 0.01049 0.41055 5.2795
32 1K3A ACP 0.01937 0.40498 5.2795
33 3I0O ADP 0.0253 0.4029 5.2795
34 3TBK ANP 0.01763 0.41919 5.59006
35 2Z49 AMG 0.02994 0.40845 5.59006
36 4K49 HFQ 0.00001413 0.45607 5.88235
37 3F5O UOC COA 0.00001481 0.49575 6.08108
38 4BCM T7Z 0.0229 0.41317 6.52174
39 3AB4 THR 0.01869 0.41354 6.74157
40 2AL2 2PG 0.01887 0.40554 6.8323
41 2D7I NGA 0.0325 0.40509 7.14286
42 3KB9 BTM 0.01717 0.40053 7.14286
43 5TPX 7H7 0.02874 0.40994 7.31707
44 2QX0 PH2 0.005023 0.45273 7.54717
45 5FUI APY 0.04542 0.40659 8.33333
46 2CYE COA 0.0000901 0.48169 9.02256
47 3BJK CIT 0.00002717 0.45515 9.80392
48 2H88 TEO 0.03137 0.40191 10
49 4R4U COA 0.005686 0.41236 12.8028
50 5KBZ 3B2 0.00008661 0.43037 14.5963
51 5L8L ADP 0.008896 0.42569 15.3846
52 1CBK ROI 0.01925 0.41862 20.625
53 1RL4 BL5 0.0156 0.40095 27.1277
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