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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: 133
This union binding pocket(no: 1) in the query (biounit: 5nji.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 4MZQ 1VU None
3 1ZEI CRS None
4 5FII PHE None
5 1VQ2 DDN None
6 5OES ADP 1.24224
7 2HFP NSI 1.41844
8 2GGH NLQ 1.5528
9 6AC9 ANP 1.5528
10 4U8P UDP 1.86335
11 3VSV XYS 1.86335
12 2PYY GLU 1.86335
13 3VRV YSD 1.86335
14 1PNF NDG NAG 1.91083
15 4X5S AZM 2.15517
16 4ZRB COA 2.18978
17 1M2Z DEX 2.33463
18 4YKI GLY 2.34375
19 4MGA 27L 2.35294
20 4MG9 27K 2.35294
21 1H5S TMP 2.38908
22 1H5R THM 2.38908
23 5X3R 7Y3 2.43902
24 4MRP GSH 2.48447
25 4NFE BEN 2.53165
26 4YMJ 4EJ 2.63158
27 4KBA 1QM 2.79503
28 3PTG 932 2.79503
29 5H4S RAM 2.79503
30 2D24 XYS XYS 2.79503
31 2OWZ CIT 2.79503
32 1D4D SIN 2.79503
33 2QLU ADE 2.86624
34 3U1T MLI 2.91262
35 1LVW TYD 3.05085
36 1O9U ADZ 3.10559
37 1PN4 HDC 3.10559
38 1P6O HPY 3.10559
39 3ZO7 K6H 3.19149
40 4IO2 GLU 3.22581
41 3G5K BB2 3.27869
42 2V1O COA 3.31126
43 5TV6 PML 3.33333
44 1BC5 ACE ASN TRP GLU THR PHE 3.34572
45 2GQR ADP 3.37553
46 2GQS ADP 3.37553
47 6DIO CIT 3.41615
48 5JIL 6KL 3.41615
49 3E3U NVC 3.5533
50 2R3A SAM 3.66667
51 4IEN COA 3.68098
52 6BTP E8J 3.72671
53 3W54 RNB 3.72671
54 5F4B FMN 3.9604
55 1T0S BML 4.03727
56 5JBE MAL 4.03727
57 5YF9 NIO 4.03727
58 1NE7 16G 4.03727
59 2VDY HCY 4.03727
60 2RCA GLY 4.03727
61 5FQK 6NT 4.08922
62 3LGS ADE 4.11985
63 1NU4 MLA 4.12371
64 4DR9 BB2 4.16667
65 6BVI EC4 4.19162
66 6BVL EBY 4.19162
67 6BVK EAV 4.19162
68 6BVM EBV 4.19162
69 5DEX GLY 4.24028
70 4K4D HFQ 4.37956
71 3D04 SAK 4.40252
72 5D63 FUC GLA GLA 4.43686
73 4NZ6 DGL 4.47284
74 2XHK AKG 4.5045
75 4DC2 ADE 4.65839
76 3W25 XYP XYP 4.65839
77 2V95 HCY 4.65839
78 2WEL K88 4.66667
79 4M6T SAM 4.91803
80 4GAH 0ET 5.26316
81 4HZO COA 5.2795
82 1NJJ GET 5.2795
83 1U5R ATP 5.2795
84 1K3A ACP 5.2795
85 1ELI PYC 5.2795
86 3I0O ADP 5.2795
87 1SQL GUN 5.47945
88 1ZGA HMK 5.59006
89 3TBK ANP 5.59006
90 2Z49 AMG 5.59006
91 3FAL REA 5.6391
92 1M5B BN1 5.70342
93 3KV8 FAH 5.7554
94 6F3G CJN 5.76271
95 4K49 HFQ 5.88235
96 3RMK BML 6.0241
97 3F5O UOC COA 6.08108
98 2O7B HC4 6.21118
99 4BCM T7Z 6.52174
100 2O0J ADP 6.52174
101 6CEN ACE GLY VAL NLE ARG ILE NH2 6.57895
102 3AB4 THR 6.74157
103 5L2R MLA 6.8323
104 2AL2 2PG 6.8323
105 4O08 PO6 6.85358
106 3CM2 X23 6.92308
107 1JBU BEN 7.08661
108 1VPM COA 7.10059
109 2D7I NGA 7.14286
110 3KB9 BTM 7.14286
111 5TPX 7H7 7.31707
112 5XLS URA 7.45342
113 2QX0 PH2 7.54717
114 5FUI APY 8.33333
115 2CYE COA 9.02256
116 3BJK CIT 9.80392
117 4DDY DN6 9.93789
118 2H88 TEO 10
119 3R35 4CO 10.596
120 5UI2 SUC 11.3565
121 1TUK PGM 11.9403
122 4R4U COA 12.8028
123 1PVC ILE SER GLU VAL 13.2353
124 6F5W KG1 13.6646
125 5X80 SAL 14.2857
126 5KBZ 3B2 14.5963
127 5L8L ADP 15.3846
128 5UPK ANP 18.75
129 1CBK ROI 20.625
130 5Z84 CHD 21.0884
131 1RL4 BL5 27.1277
132 4C2W ANP 28.8462
133 5LVP ATP 40
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