Receptor
PDB id Resolution Class Description Source Keywords
2Z6I 1.7 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF S. PNEUMONIAE ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) 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:502;
A:503;
A:506;
B:501;
B:504;
B:505;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
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:601;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z6I 1.7 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF S. PNEUMONIAE ENOYL-ACYL CARRIER PROTEIN REDUCTASE (FABK) 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 2Z6I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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 2Z6I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Z6I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Z6I; Ligand: FMN; Similar sites found: 131
This union binding pocket(no: 1) in the query (biounit: 2z6i.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KJ1 MAN 0.02255 0.4072 None
2 2HSA FMN 0.00002952 0.50575 1.50602
3 1OYB FMN 0.0002224 0.45969 1.80723
4 1OYB HBA 0.000301 0.45969 1.80723
5 3N9R TD3 0.001199 0.46228 1.9544
6 1GVF PGH 0.000172 0.40559 2.0979
7 4QNW FMN 0.00001516 0.49927 2.10843
8 1QF5 GDP 0.01915 0.40403 2.10843
9 4JIQ FMN 0.0001512 0.47044 2.12202
10 4JIQ 1L5 0.0001512 0.47044 2.12202
11 3GAY P6T 0.002159 0.42412 2.16718
12 3EXS 5RP 0.0002392 0.40894 2.26244
13 3ATY FMN 0.0001667 0.46681 2.40964
14 4A3U FMN 0.0002187 0.45277 2.40964
15 3WGT FAD 0.0228 0.40058 2.40964
16 2YPI PGA 0.000003873 0.5842 2.42915
17 1M5W DXP 0.004063 0.42145 2.46914
18 3B0P FMN 0.0000001995 0.53933 2.71084
19 1PS9 FMN 0.00005167 0.48375 2.71084
20 1IR2 CAP 0.005871 0.40229 2.71084
21 1NAA ABL 0.027 0.40087 2.71084
22 1Q6O LG6 0.00106 0.40659 2.77778
23 1LYX PGA 0.000006547 0.47759 2.82258
24 4L50 D8X 0.009335 0.41444 3.00752
25 1ICP FMN 0.00003497 0.50263 3.01205
26 5OCS FMN 0.00005785 0.49656 3.01205
27 2GN3 MMA 0.004896 0.42448 3.1746
28 2GMM MAN MAN 0.01676 0.41405 3.1746
29 2GN3 MAN 0.007183 0.4124 3.1746
30 5EYW PGA 0.0000114 0.5693 3.21285
31 2GOU FMN 0.001404 0.44017 3.28767
32 1GXU 2HP 0.005915 0.44272 3.2967
33 1VHN FMN 0.000006961 0.46762 3.45912
34 2C91 NAP 0.01232 0.40052 3.5503
35 3HF3 FMN 0.0002001 0.45959 3.61446
36 4TMC FMN 0.0004636 0.44458 3.61446
37 4TMC HBA 0.0007002 0.42553 3.61446
38 3TAO PGH 0.000003754 0.47091 3.74532
39 3KRU FMN 0.0001806 0.4771 3.91566
40 2FJK 13P 0.0005834 0.4776 3.93443
41 4YMZ 13P 0.000011 0.57008 3.98406
42 2FLI DX5 0.00005349 0.47741 4.09091
43 3MJY IJZ 0.00003729 0.50651 4.21687
44 3MJY FMN 0.00003729 0.50651 4.21687
45 4WZH FMN 0.00002538 0.47363 4.21687
46 2B4G FMN 0.000138 0.47392 4.4164
47 3C3N FMN 0.0001687 0.48267 4.48718
48 2RDT 2RD 0.000004267 0.54513 4.51807
49 2RDT FMN 0.000002906 0.54214 4.51807
50 2NLI LAC 0.00003544 0.50057 4.51807
51 2NLI FMN 0.00002283 0.50056 4.51807
52 3KDN CAP 0.003592 0.43608 4.51807
53 2BLE 5GP 0.0005596 0.45001 4.63215
54 1TRD PGH 0.000009871 0.46392 4.8
55 3OIX FMN 0.00009316 0.47531 4.81928
56 2ZRU FMN 0.00002398 0.42098 4.81928
57 2Q3R FMN 0.00000502 0.51166 5.12048
58 2Q3O FMN 0.00007906 0.47616 5.12048
59 1ADO 13P 0.003693 0.41243 5.12048
60 2V68 CAP 0.005407 0.40703 5.12048
61 2C6Q NDP 0.0008014 0.46136 5.12821
62 2C6Q IMP 0.0002817 0.45733 5.12821
63 4UTW RFW 0.0001666 0.4867 5.42169
64 1SW0 PGA 0.000005956 0.47151 5.42169
65 4UTU LRY 0.000121 0.42979 5.42169
66 1TB3 FMN 0.00001508 0.51993 5.68182
67 3W9Z FMN 0.00001403 0.48777 5.72289
68 2R14 FMN 0.0005157 0.41931 5.72289
69 1KBJ FMN 0.000009808 0.52007 6.0241
70 1KBI PYR 0.00001244 0.5178 6.0241
71 1QDS PGA 0.000003554 0.47086 6.0241
72 4M6G ALA ZGL 0.02201 0.4094 6.22222
73 1OFD FMN 0.0000003319 0.60021 6.3253
74 1OFD AKG 0.000001449 0.5689 6.3253
75 1AL8 DHP 0.00000696 0.53422 6.3253
76 1AL8 FMN 0.000003997 0.53184 6.3253
77 5A5W GUO 0.00006198 0.50703 6.3253
78 4BI7 PGA 0.00002805 0.43665 6.61479
79 4AF0 IMP 0.0001074 0.4707 7.22892
80 1ZFJ IMP 0.0007356 0.42692 7.22892
81 3VKC FPQ 0.004023 0.40157 7.34266
82 1Z44 FMN 0.000008551 0.5524 7.53012
83 1Z42 FMN 0.00003469 0.53061 7.53012
84 1Z41 FMN 0.000008757 0.47768 7.53012
85 1Z48 FMN 0.00001065 0.4752 7.53012
86 1VYP FMN 0.0003001 0.458 7.53012
87 1VYP TNF 0.0002896 0.45683 7.53012
88 4M5P FMN 0.000618 0.43523 7.53012
89 3QH2 3NM 0.00008428 0.4085 7.53012
90 1EP2 ORO 0.0001006 0.49099 7.71704
91 1EP2 FMN 0.00006223 0.49026 7.71704
92 2F6U CIT 0.00005841 0.54133 8.11966
93 4ORM ORO 0.0005618 0.48445 8.13253
94 4ORM FMN 0.0005618 0.48445 8.13253
95 4ORM 2V6 0.0005618 0.48445 8.13253
96 1TV5 FMN 0.0001167 0.44372 8.13253
97 3NZ1 3NY 0.01689 0.4148 8.13253
98 3LZW NAP 0.0131 0.41815 8.43373
99 2TPS TPS 0.006938 0.40096 8.43373
100 2BTM PGA 0.00001334 0.44498 8.73016
101 4CW5 FMN 0.00000003278 0.58677 8.73494
102 4IGH 1EA 0.0003552 0.49448 8.73494
103 4IGH FMN 0.0003552 0.49448 8.73494
104 4IGH ORO 0.0003552 0.49448 8.73494
105 1UUO ORO 0.0003383 0.48799 9.03614
106 1UUO BRF 0.0003696 0.48799 9.03614
107 4NAE 1GP 0.00002814 0.4087 9.03614
108 1T9D P22 0.02327 0.40709 9.03614
109 1F76 FMN 0.0002324 0.46264 9.33735
110 2Y88 2ER 0.00002113 0.52186 9.42623
111 4XP7 FNR 0.000002324 0.51656 9.93976
112 4EWN 0VR 0.00008853 0.44733 9.93976
113 1OVD FMN 0.00003407 0.51431 10.2894
114 1OVD ORO 0.00003407 0.51431 10.2894
115 4IXH IMP 0.0002165 0.46017 10.8434
116 3OVR 5SP 0.0001018 0.47164 10.9649
117 4N02 FNR 0.0003048 0.45591 11.1446
118 1PVN MZP 0.0007861 0.45844 11.4458
119 1ME8 RVP 0.0006483 0.45853 11.747
120 1GTE FMN 0.0001111 0.48913 12.3494
121 1GTE IUR 0.0001111 0.40888 12.3494
122 5CSS G3P 0.00003946 0.4354 12.8319
123 1P4C FMN 0.000007023 0.53588 12.9518
124 1UJP CIT 0.001947 0.4338 14.0221
125 3CTL S6P 0.001807 0.41265 14.7186
126 1OX5 1PR 0.0002442 0.42568 15.6627
127 4JEJ 1GP 0.000007686 0.46846 17.2131
128 3BW2 FMN 0.0000000003284 0.71841 43.0723
129 4Q4K FMN 0.00000000001721 0.76054 43.6975
130 2GJN FMN 0.00000000002829 0.69502 49.3902
131 2GJN NIS 0.00000000003993 0.66363 49.3902
Pocket No.: 2; Query (leader) PDB : 2Z6I; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2z6i.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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