Receptor
PDB id Resolution Class Description Source Keywords
3FMI 2.18 Å EC: 6.3.3.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-KETO 8-AMINOPELARGONIC ACID MYCOBACTERIUM TUBERCULOSIS RV1570 BIOD LIGASE ATP-BINDING BIOTIN BIOSYNTHESIS MAGNNUCLEOTIDE-BINDING
Ref.: STRUCTURAL CHARACTERIZATION OF THE MYCOBACTERIUM TUBERCULOSIS BIOTIN BIOSYNTHESIS ENZYMES 7,8-DIAMINOPELARGONIC ACID SYNTHASE AND DETHIOBIOTI SYNTHETASE . BIOCHEMISTRY V. 49 6746 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KAP A:430;
B:430;
C:430;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
187.236 C9 H17 N O3 C[C@@...
SO4 A:250;
B:251;
C:253;
D:252;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FMI 2.18 Å EC: 6.3.3.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-KETO 8-AMINOPELARGONIC ACID MYCOBACTERIUM TUBERCULOSIS RV1570 BIOD LIGASE ATP-BINDING BIOTIN BIOSYNTHESIS MAGNNUCLEOTIDE-BINDING
Ref.: STRUCTURAL CHARACTERIZATION OF THE MYCOBACTERIUM TUBERCULOSIS BIOTIN BIOSYNTHESIS ENZYMES 7,8-DIAMINOPELARGONIC ACID SYNTHASE AND DETHIOBIOTI SYNTHETASE . BIOCHEMISTRY V. 49 6746 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3FPA - DTB C10 H18 N2 O3 C[C@H]1[C@....
2 3FMI - KAP C9 H17 N O3 C[C@@H](C(....
3 3FMF - DSD C10 H20 N2 O4 C[C@@H]([C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4WOP Kd = 17.2 uM CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3FPA - DTB C10 H18 N2 O3 C[C@H]1[C@....
3 3FMI - KAP C9 H17 N O3 C[C@@H](C(....
4 3FMF - DSD C10 H20 N2 O4 C[C@@H]([C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4WOP Kd = 17.2 uM CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3FPA - DTB C10 H18 N2 O3 C[C@H]1[C@....
3 3FMI - KAP C9 H17 N O3 C[C@@H](C(....
4 3FMF - DSD C10 H20 N2 O4 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KAP; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 KAP 1 1
2 PML 0.551724 0.62069
3 DNN 0.5 0.75
4 AZ1 0.483871 0.6
5 SHV 0.470588 0.6
6 ACA 0.457143 0.625
7 IKT 0.454545 0.896552
8 011 0.444444 0.606061
9 DSD 0.444444 0.666667
10 NPI 0.435897 0.741935
11 8AC 0.432432 0.606061
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FMI; Ligand: KAP; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 3fmi.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.04219 0.40781 None
2 4BC5 5FX 0.006945 0.42377 1.99203
3 1IZC PYR 0.02147 0.42135 1.99203
4 4L80 OXL 0.00599 0.44941 2.39044
5 3HQP OXL 0.02717 0.40765 2.39044
6 1OFS SUC 0.01639 0.41807 2.6738
7 2ZL4 ALA ALA ALA ALA 0.008203 0.43013 2.78884
8 5TG5 JW8 0.02109 0.40969 2.78884
9 2XIQ 5AD 0.02283 0.40594 2.78884
10 1DKU AP2 0.02395 0.40543 2.78884
11 5UE4 5XQ 0.02368 0.40511 2.9661
12 5NE2 DGL 0.0118 0.42576 3.18725
13 5EOO CIT 0.01956 0.4124 3.18725
14 1QZZ SAM 0.008618 0.41048 3.20856
15 3CV2 OXL 0.004149 0.45978 3.58566
16 5E5U MLI 0.003176 0.4511 3.58566
17 2B99 RDL 0.01483 0.40316 3.84615
18 1Q19 SSC 0.00636 0.43841 3.98406
19 1VBH PEP 0.008386 0.4307 3.98406
20 4K30 NLG 0.02414 0.40053 4.375
21 1P7T PYR 0.00516 0.45664 4.38247
22 1TKU 5RP 0.02462 0.40495 4.41176
23 3JUC PCA 0.005665 0.44703 4.57516
24 1KC7 PPR 0.006384 0.44082 4.78088
25 5URY PAM 0.02428 0.42019 4.79452
26 3CQL NAG 0.02549 0.40197 4.93827
27 1VKF CIT 0.009657 0.42901 5.17928
28 5GZ9 MAN 0.0192 0.41882 5.17928
29 3EB9 FLC 0.007292 0.41788 5.57769
30 3U6K GDP 0.01351 0.40903 5.9761
31 3U6B GDP 0.01716 0.40801 5.9761
32 4P3Y GDP 0.01832 0.40658 5.9761
33 2V5K OXM 0.01398 0.42397 6.3745
34 4DE0 0JB 0.01551 0.41022 6.3745
35 4DE2 DN3 0.01568 0.40999 6.3745
36 1KSK URA 0.008032 0.44111 6.41026
37 2J5V PCA 0.01645 0.40832 6.77291
38 1GXS BEZ 0.01814 0.41204 6.96203
39 2G50 PYR 0.03331 0.40212 7.17131
40 2P3V SRT 0.03654 0.40062 7.56972
41 2HJ9 AI2 0.02512 0.40524 7.96813
42 1TZJ A3B 0.02255 0.40744 8.76494
43 1PU7 39A 0.005999 0.42666 10.3586
44 2VWT PYR 0.02669 0.41017 10.757
45 2CJU PHX 0.007956 0.42541 11.5702
46 5T52 NGA 0.01929 0.40545 13.9442
47 4YSX E23 0.008661 0.42768 15.5378
48 5X20 AOT 0.01846 0.41099 17.1315
49 2VOH CIT 0.0292 0.40938 30.7692
Pocket No.: 2; Query (leader) PDB : 3FMI; Ligand: KAP; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 3fmi.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G6H ADP 0.01854 0.41931 0.796813
2 3COB ADP 0.01976 0.4155 1.19522
3 2O66 FLC 0.02874 0.40233 1.48148
4 2NCD ADP 0.03242 0.40126 2.38095
5 2CBZ ATP 0.01409 0.42338 3.18725
6 1GOJ ADP 0.02256 0.41517 3.18725
7 4FRZ ADP 0.02468 0.40791 3.18725
8 4U00 ADP 0.01077 0.43557 3.27869
9 1JJ7 ADP 0.01793 0.42062 3.98406
10 1F9V ADP 0.02242 0.41024 3.98406
11 1T5C ADP 0.03174 0.40508 3.98406
12 2XT3 ADP 0.01291 0.42684 4.38247
13 3LRE ADP 0.0394 0.40178 4.38247
14 1YZG GDP 0.01273 0.40632 4.46927
15 2AWN ADP 0.01183 0.43687 4.78088
16 1GY8 UDP 0.0194 0.40132 5.17928
17 1IG3 VIB 0.01413 0.4171 5.32319
18 3NOJ PYR 0.01301 0.43791 5.57769
19 2DT9 THR 0.0182 0.40672 5.98802
20 3P13 RIP 0.007308 0.41571 6.25
21 5GVR LMR 0.003371 0.4712 6.3745
22 2VVG ADP 0.0244 0.41237 7.17131
23 5TSH ADP 0.03121 0.40282 9.56175
24 2XZ9 PYR 0.004493 0.44498 11.1554
25 1OGD RIP 0.01871 0.41042 12.9771
Pocket No.: 3; Query (leader) PDB : 3FMI; Ligand: KAP; 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: 3fmi.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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