Receptor
PDB id Resolution Class Description Source Keywords
2Z6J 2.3 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF S. PNEUMONIAE ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) IN COMPLEX WITH AN INHIBITOR STREPTOCOCCUS PNEUMONIAE FATTY ACID SYNTHESIS ANTIBIOTICS OXIDOREDUCTASE FLAVOPROTEIN
Ref.: CRYSTAL STRUCTURE OF ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) FROM STREPTOCOCCUS PNEUMONIAE REVEALS THE BINDING MODE OF AN INHIBITOR. PROTEIN SCI. V. 17 691 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:602;
A:603;
B:601;
B:604;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FMN A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
MPD A:701;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
TUI A:501;
B:502;
Valid;
Valid;
none;
none;
Ki < 29 nM
482.535 C21 H18 N6 O4 S2 c1ccn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z6J 2.3 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF S. PNEUMONIAE ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) IN COMPLEX WITH AN INHIBITOR STREPTOCOCCUS PNEUMONIAE FATTY ACID SYNTHESIS ANTIBIOTICS OXIDOREDUCTASE FLAVOPROTEIN
Ref.: CRYSTAL STRUCTURE OF ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) FROM STREPTOCOCCUS PNEUMONIAE REVEALS THE BINDING MODE OF AN INHIBITOR. PROTEIN SCI. V. 17 691 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2Z6J Ki < 29 nM TUI C21 H18 N6 O4 S2 c1ccnc(c1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2Z6J Ki < 29 nM TUI C21 H18 N6 O4 S2 c1ccnc(c1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5GVH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2Z6J Ki < 29 nM TUI C21 H18 N6 O4 S2 c1ccnc(c1)....
3 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: TUI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TUI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Z6J; Ligand: TUI; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 2z6j.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q1S NAI 0.02464 0.42016 2.71084
2 5DRB 5FJ 0.03501 0.41204 3.43643
3 3NYQ MCA 0.0284 0.40636 3.61446
4 3NYQ AMP 0.02982 0.40636 3.61446
5 3EE4 MYR 0.04891 0.40583 4.02477
6 5X8G S0N 0.01104 0.4428 4.21687
7 1MDB AMP DBH 0.01349 0.40736 4.51807
8 5C5H 4YB 0.006846 0.43138 6.0241
9 5F2K OCA 0.02828 0.40646 6.62651
10 5F2K SAH 0.02828 0.40646 6.62651
Pocket No.: 2; Query (leader) PDB : 2Z6J; Ligand: FMN; Similar sites found: 146
This union binding pocket(no: 2) in the query (biounit: 2z6j.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PLN U5P 0.03892 0.40338 1.80723
2 4QNW FMN 0.00001051 0.53008 2.10843
3 2GOU FMN 0.0007483 0.43199 2.10843
4 3ATY FMN 0.00008737 0.44341 2.40964
5 4A3U FMN 0.0000684 0.43387 2.40964
6 1SW0 PGA 0.00001891 0.55544 2.41935
7 2YPI PGA 0.00001732 0.56466 2.42915
8 1U18 HSM 0.003031 0.43009 2.7027
9 1PS9 FMN 0.00000777 0.4729 2.71084
10 4UP4 NDG 0.0258 0.40826 2.74314
11 4UP4 NAG 0.0258 0.40826 2.74314
12 3LL5 IP8 0.01227 0.42804 2.81124
13 1LYX PGA 0.00001954 0.42256 2.82258
14 1M5W DXP 0.02295 0.41568 2.88066
15 5OCS FMN 0.00001503 0.5345 3.01205
16 2E4G TRP 0.03545 0.40556 3.01205
17 3GLC R5P 0.005816 0.43334 3.05085
18 4BS0 6NT 0.02453 0.40999 3.14465
19 2GN3 MMA 0.005905 0.4493 3.1746
20 2GMP NAG MAN 0.01008 0.43003 3.1746
21 2GN3 MAN 0.008319 0.42126 3.1746
22 2GMM MAN MAN 0.02217 0.41513 3.1746
23 2GND MAN 0.04096 0.40126 3.1746
24 1Q8S MAN MMA 0.04394 0.40121 3.1746
25 1OYB FMN 0.00008112 0.48272 3.25
26 1OYB HBA 0.0001323 0.4621 3.25
27 1VHN FMN 0.00001386 0.56206 3.45912
28 5UDS ATP 0.02892 0.40248 3.4965
29 4TMC FMN 0.0001311 0.4783 3.61446
30 4TMC HBA 0.0001438 0.46833 3.61446
31 3HF3 FMN 0.00007097 0.43751 3.61446
32 3TAO PGH 0.000009626 0.4205 3.74532
33 1ICP FMN 0.00003654 0.4762 3.91566
34 2VHL GLP 0.0257 0.40893 3.91566
35 4HKP 16B 0.01045 0.40659 3.91566
36 1C1X HFA 0.01095 0.41981 3.94366
37 2Q4V ACO 0.005051 0.4024 4.11765
38 2FJK 13P 0.001078 0.47453 4.2623
39 1GXU 2HP 0.01578 0.41436 4.3956
40 4I9A NCN 0.002765 0.43646 4.51389
41 2RDT 2RD 0.00001257 0.49745 4.51807
42 2RDT FMN 0.000004805 0.4951 4.51807
43 2NLI FMN 0.000005887 0.48055 4.51807
44 2NLI LAC 0.00002218 0.47989 4.51807
45 3MJY FMN 0.0000437 0.47827 4.51807
46 3MJY IJZ 0.0000437 0.47827 4.51807
47 4WZH FMN 0.00002689 0.46838 4.51807
48 3ZGJ RMN 0.03936 0.40311 4.51807
49 2BLE 5GP 0.0005126 0.42886 4.63215
50 2B4G FMN 0.0001463 0.44568 4.73186
51 3C3N FMN 0.0002699 0.41668 4.80769
52 2HSA FMN 0.00001585 0.49 4.81928
53 2ZRU FMN 0.00002424 0.4461 4.81928
54 4P6G 2FZ 0.02778 0.40337 4.86726
55 4FLP JQ1 0.01979 0.41913 5.04202
56 2Q3O FMN 0.00002543 0.50849 5.12048
57 2C6Q IMP 0.0001489 0.46771 5.12048
58 3KRU FMN 0.000271 0.44767 5.12048
59 3OIX FMN 0.0000693 0.44521 5.12048
60 1A5Z FBP 0.02073 0.41556 5.12048
61 1TRD PGH 0.00002332 0.41472 5.2
62 3DX5 DHB 0.03061 0.40122 5.24476
63 4GK9 MAN BMA MAN MAN MAN 0.02055 0.41602 5.37634
64 1TV5 FMN 0.0001338 0.46191 5.42169
65 4ORM ORO 0.0008369 0.45665 5.42169
66 4ORM FMN 0.0008369 0.45665 5.42169
67 4ORM 2V6 0.0008369 0.45665 5.42169
68 2R14 FMN 0.0002708 0.44984 5.72289
69 2R14 TXD 0.0004 0.4252 5.72289
70 1JQY A32 0.02636 0.40092 5.82524
71 2EB5 OXL 0.03776 0.40545 5.99251
72 1QDS PGA 0.00001834 0.56342 6.0241
73 1TB3 FMN 0.0000309 0.48073 6.0241
74 3GAY P6T 0.003243 0.42593 6.19195
75 3B0P FMN 0.00000007002 0.65611 6.3253
76 1OFD FMN 0.0000003671 0.56406 6.3253
77 1OFD AKG 0.000001244 0.5398 6.3253
78 1AL8 FMN 0.000003602 0.53899 6.3253
79 1KBI PYR 0.000009118 0.48971 6.3253
80 1KBJ FMN 0.000006935 0.48949 6.3253
81 1AL8 DHP 0.00001562 0.48381 6.3253
82 1KBI FMN 0.002837 0.43066 6.3253
83 4UMA GZ3 0.0149 0.41711 6.92771
84 1TE2 PGA 0.02619 0.41137 7.07965
85 4JIQ 1L5 0.0000746 0.47586 7.42706
86 4JIQ FMN 0.0000746 0.45134 7.42706
87 1Z44 FMN 0.00001362 0.5554 7.53012
88 1Z41 FMN 0.0000127 0.55017 7.53012
89 1Z42 FMN 0.00004284 0.53803 7.53012
90 4M5P FMN 0.0002325 0.47198 7.53012
91 1VYP FMN 0.0001508 0.44083 7.53012
92 1VYP TNF 0.0001176 0.44058 7.53012
93 1Z48 FMN 0.00001484 0.43078 7.53012
94 2Y91 98J 0.03951 0.40315 7.54717
95 2HW1 FRU 0.04441 0.40002 7.71812
96 2F6U CIT 0.00009403 0.54203 8.11966
97 4UYG 73B 0.03832 0.40327 8.28025
98 4RLQ 3SK 0.0345 0.40619 8.43373
99 2GN2 C5P 0.01362 0.4365 8.47953
100 1EP2 FMN 0.00008174 0.46655 8.68167
101 1EP2 ORO 0.0001211 0.43246 8.68167
102 5A5W GUO 0.0000845 0.47705 8.69565
103 2BTM PGA 0.00007272 0.5404 8.73016
104 4IGH ORO 0.0004751 0.46778 8.73494
105 4IGH 1EA 0.0004751 0.46778 8.73494
106 4IGH FMN 0.0004751 0.46778 8.73494
107 4YMJ 4EJ 0.0428 0.40132 8.88158
108 1F76 FMN 0.0001618 0.44048 9.33735
109 2Y88 2ER 0.00003105 0.48867 9.42623
110 1SQL GUN 0.03188 0.40945 9.58904
111 4AF0 IMP 0.00002916 0.44969 9.93976
112 4XP7 FNR 0.0000006641 0.48434 10.241
113 3VKC FPQ 0.004557 0.4161 10.4895
114 3W9Z FMN 0.000005037 0.4606 10.8696
115 1OVD FMN 0.00006831 0.47669 10.9325
116 1OVD ORO 0.00006831 0.43038 10.9325
117 5CSS G3P 0.000005873 0.42963 11.0619
118 2FLI DX5 0.00004519 0.43906 11.3636
119 3E7S AT2 0.006843 0.44914 11.4458
120 2ZL4 ALA ALA ALA ALA 0.01541 0.4249 11.7347
121 1ME8 RVP 0.0004428 0.44481 11.747
122 4N02 FNR 0.0002068 0.43267 11.747
123 1OX5 1PR 0.0001905 0.45232 12.3494
124 2Q3R FMN 0.000001916 0.47914 12.6506
125 1GTE FMN 0.0001009 0.43512 12.6506
126 1GTE IUR 0.0001009 0.43512 12.6506
127 1P4C FMN 0.000008448 0.50408 13.253
128 3EXS 5RP 0.0004633 0.49296 13.5747
129 1UJP CIT 0.002228 0.44077 14.0221
130 4EWN 0VR 0.00008268 0.51201 14.2292
131 4UTU LRY 0.0001157 0.51085 15.2838
132 4CW5 FMN 0.000000003241 0.55666 15.3614
133 3OVR 5SP 0.000175 0.42492 15.7895
134 4NAE 1GP 0.00003263 0.57086 16
135 2E1A MSE 0.01097 0.42815 16
136 1DBT U5P 0.004129 0.42479 16.318
137 2V68 CAP 0.006771 0.4118 17.8571
138 2V67 CAP 0.007593 0.4065 17.8571
139 4JEJ 1GP 0.00001732 0.41733 18.0328
140 1IR2 CAP 0.007502 0.40672 18.5714
141 1LES GLC FRU 0.02119 0.41311 21.1538
142 3QH2 3NM 0.0002867 0.51646 23.9819
143 4IXH IMP 0.00009314 0.48023 28.6145
144 1LOB MMA 0.04287 0.40234 32.6923
145 4Q4K FMN 0.000000000002614 0.72115 45.098
146 3BW2 FMN 0.0000000001483 0.66981 45.1807
Pocket No.: 3; Query (leader) PDB : 2Z6J; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2z6j.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2Z6J; Ligand: TUI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2z6j.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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