Receptor
PDB id Resolution Class Description Source Keywords
4R5Z 1.95 Å EC: 2.6.1.- CRYSTAL STRUCTURE OF RV3772 ENCODED AMINOTRANSFERASE MYCOBACTERIUM TUBERCULOSIS H37RV AMINOTRANSFERASE TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS HS ARAT REVEAL STRUCTURAL BASIS OF THEIR DISTINCT SUBS SPECIFICITIES SCI REP V. 6 18880 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PMP D:402;
B:402;
C:402;
A:402;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
248.173 C8 H13 N2 O5 P Cc1c(...
GOL C:404;
B:407;
D:406;
C:405;
B:404;
B:406;
C:403;
A:408;
A:406;
A:404;
B:408;
B:405;
B:403;
D:403;
D:405;
A:405;
C:406;
A:407;
A:403;
D:404;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SIN D:401;
C:401;
A:401;
B:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
116.072 C4 H6 O4 O=C([...
EPE B:409;
C:407;
D:407;
A:409;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4R5Z 1.95 Å EC: 2.6.1.- CRYSTAL STRUCTURE OF RV3772 ENCODED AMINOTRANSFERASE MYCOBACTERIUM TUBERCULOSIS H37RV AMINOTRANSFERASE TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS HS ARAT REVEAL STRUCTURAL BASIS OF THEIR DISTINCT SUBS SPECIFICITIES SCI REP V. 6 18880 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4R2N - PHE C9 H11 N O2 c1ccc(cc1)....
2 4R5Z - SIN C4 H6 O4 O=C([O-])C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4R2N - PHE C9 H11 N O2 c1ccc(cc1)....
2 4R5Z - SIN C4 H6 O4 O=C([O-])C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4R2N - PHE C9 H11 N O2 c1ccc(cc1)....
2 4R5Z - SIN C4 H6 O4 O=C([O-])C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PMP; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 PMP 1 1
2 PXP 0.7 0.888889
3 GT1 0.673077 0.793103
4 PLG 0.57377 0.866667
5 IN5 0.57377 0.912281
6 P1T 0.571429 0.825397
7 PLR 0.557692 0.781818
8 2BO 0.553846 0.881356
9 TLP 0.553846 0.881356
10 2BK 0.553846 0.881356
11 PP3 0.546875 0.881356
12 PDA 0.546875 0.881356
13 PDD 0.546875 0.881356
14 ILP 0.544118 0.852459
15 33P 0.538462 0.896552
16 IK2 0.538462 0.825397
17 5PA 0.530303 0.825397
18 PLS 0.530303 0.866667
19 PMH 0.530303 0.742857
20 PLP 0.527273 0.767857
21 C6P 0.522388 0.866667
22 PPD 0.522388 0.866667
23 ORX 0.521127 0.854839
24 PXM 0.52 0.735849
25 PZP 0.517857 0.836364
26 PLA 0.514706 0.8125
27 PY5 0.514706 0.8125
28 PL2 0.514286 0.84127
29 QLP 0.514286 0.815385
30 PE1 0.513889 0.854839
31 PPG 0.513514 0.825397
32 P0P 0.508772 0.8
33 HEY 0.507042 0.8125
34 CBA 0.5 0.83871
35 PGU 0.5 0.83871
36 7TS 0.5 0.702703
37 EA5 0.5 0.828125
38 3LM 0.5 0.787879
39 PDG 0.5 0.83871
40 7XF 0.5 0.83871
41 9YM 0.493151 0.868852
42 LCS 0.492958 0.675676
43 PMG 0.492958 0.787879
44 DCS 0.492958 0.712329
45 76U 0.486111 0.825397
46 PY6 0.486111 0.787879
47 PL4 0.48 0.854839
48 PSZ 0.479452 0.8
49 N5F 0.479452 0.825397
50 4LM 0.462687 0.725806
51 0JO 0.462687 0.714286
52 AN7 0.461538 0.741379
53 PXG 0.460526 0.866667
54 RW2 0.460526 0.8
55 FOO 0.454545 0.75
56 PL8 0.454545 0.732394
57 GLY PLP 0.454545 0.779661
58 NPL 0.45 0.898305
59 KAM 0.448718 0.825397
60 1D0 0.444444 0.8
61 7B9 0.443038 0.764706
62 2B1 0.443038 0.690141
63 P3D 0.442857 0.85
64 PLP SER 0.441176 0.779661
65 EPC 0.439394 0.789474
66 MP5 0.438596 0.728814
67 EXT 0.432836 0.79661
68 PLP PMP 0.432836 0.770492
69 AQ3 0.426829 0.8125
70 2B6 0.426829 0.662162
71 PLP ALO 0.422535 0.833333
72 MPM 0.414286 0.75
73 KOU 0.408451 0.8
74 SER PLP 0.402778 0.813559
75 HCP 0.402778 0.741935
76 PLP 2TL 0.402778 0.79661
77 Z98 0.4 0.777778
78 PFM 0.4 0.770492
Ligand no: 2; Ligand: SIN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 MLI 0.5 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4R5Z; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4r5z.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4R5Z; Ligand: SIN; 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: 4r5z.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4R5Z; Ligand: SIN; Similar sites found: 17
This union binding pocket(no: 3) in the query (biounit: 4r5z.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JOB TLA 0.001926 0.46704 1.90736
2 4M0F 1YK 0.02445 0.4015 2.7248
3 2GV8 FAD 0.02407 0.40515 3.54223
4 1XAJ CRB 0.03495 0.40193 6.81199
5 2AY3 MPP 0.0003164 0.46546 7.08447
6 2CST MAE 0.003524 0.40618 8.27251
7 3PD6 KYN 0.001213 0.40801 13.079
8 3BWN PMP PHE 0.005544 0.41941 16.8937
9 1C7O PPG 0.0004998 0.46589 17.1662
10 3FVU IAC 0.00077 0.40198 23.4332
11 1V2F HCI 0.002769 0.41106 28.3379
12 2ZYJ PGU 0.0004334 0.4801 31.0627
13 2R5C C6P 0.005488 0.4178 33.2425
14 2R5E QLP 0.007445 0.41167 33.2425
15 1LC8 33P 0.01743 0.42984 39.2857
16 1GEX PLP HSA 0.009111 0.44301 39.782
17 1UU1 PMP HSA 0.0000002664 0.61992 48.3582
Pocket No.: 4; Query (leader) PDB : 4R5Z; Ligand: PMP; Similar sites found: 76
This union binding pocket(no: 4) in the query (biounit: 4r5z.bio2) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C79 PBU 0.02266 0.40644 None
2 5U23 TQP 0.00239 0.4276 0.544959
3 1OXO IK2 0.00008776 0.50524 1.63488
4 2FNU PMP UD1 0.005382 0.41842 1.63488
5 5GVL PLG 0.003553 0.42956 1.90736
6 5GVL GI8 0.003553 0.42956 1.90736
7 1ELU CSS 0.001198 0.42452 1.90736
8 1ELU PDA 0.0012 0.41687 1.90736
9 1DFO PLG 0.001608 0.41505 1.90736
10 4E1O PLP PVH 0.001931 0.4191 2.079
11 4BG4 ARG 0.02637 0.40236 2.24719
12 5IWQ PLP 0.0000004628 0.51949 2.53456
13 4JE5 PMP 0.0000001083 0.52942 2.99728
14 4JE5 PLP 0.0000001174 0.52815 2.99728
15 1LW4 TLP 0.0008872 0.42267 3.17003
16 1LW4 PLP 0.001109 0.40982 3.17003
17 3WGC PLG 0.0001984 0.43783 3.81232
18 3A9B BGC 0.01495 0.41265 4.08719
19 1JS3 PLP 142 0.0007885 0.42246 5.17711
20 4WXG 2BO 0.003791 0.40875 5.44959
21 2WK9 PLG 0.0007985 0.44938 5.99455
22 2WK9 PLP 0.0008918 0.44449 5.99455
23 2AY3 MPP 0.0001807 0.43084 7.08447
24 4ZAH T5K 0.006429 0.40522 7.08447
25 4AZJ SEP PLP 0.002222 0.41297 7.22222
26 1M32 PLP 0.01649 0.41592 8.19672
27 5W70 9YM 0.001014 0.42286 8.71935
28 5X30 7XF 0.00009895 0.46012 8.99183
29 5X2Z 3LM 0.000396 0.45297 8.99183
30 5X30 4LM 0.0003037 0.43739 8.99183
31 2R2N PMP 0.00000003198 0.67561 9.26431
32 2R2N KYN 0.0000006217 0.49755 9.26431
33 4K2M O1G 0.002799 0.41247 9.26431
34 5K8B PDG 0.004193 0.40524 9.80926
35 3FRK TQP 0.0052 0.41314 10.0817
36 3NUB UD0 0.006879 0.40793 10.8635
37 1MDZ DCS 0.003014 0.42585 10.8992
38 1MDZ PLP 0.002818 0.42585 10.8992
39 4RKC PMP 0.000003223 0.49708 11.1717
40 1FC4 AKB PLP 0.0001141 0.45271 11.7166
41 3DR4 G4M 0.01279 0.40399 11.7166
42 2X5F PLP 0.0000004482 0.51213 11.9891
43 2HOX P1T 0.00000006136 0.57928 12.2616
44 2PO3 T4K 0.002863 0.42804 12.2616
45 5DJ3 5DK 0.0001367 0.4514 12.8065
46 1WZ1 DNS 0.01119 0.42591 13.0081
47 3PDB PMP 0.0000006909 0.5126 13.079
48 3PD6 PMP 0.000001705 0.49236 13.079
49 1TOI HCI 0.005262 0.43858 13.3515
50 3B8X G4M 0.007823 0.4091 14.1689
51 1DJ9 KAM 0.0001472 0.43891 14.5833
52 4IY7 0JO 0.0003445 0.44181 14.9864
53 4IYO 0JO 0.0003796 0.44142 14.9864
54 4IY7 KOU 0.0003576 0.44005 14.9864
55 2OGA PGU 0.001446 0.42098 14.9864
56 3EI9 PL6 0.00000004262 0.599 16.8937
57 3BWN PMP 0.000000001974 0.59065 16.8937
58 3BWN PMP PHE 0.0000001527 0.58064 16.8937
59 4M2K PLP 0.003168 0.41965 16.8937
60 1C7O PPG 0.00000492 0.51319 17.1662
61 1AJS PLA 0.000004332 0.53039 17.7112
62 3B1E P1T 0.000002989 0.49535 23.1608
63 5T4J PLP ABU 0.004147 0.42223 25.7534
64 3E2Y PMP 0.00000000782 0.57031 26.9755
65 1M7Y PPG 0.01497 0.41867 27.248
66 1XI9 PLP 0.0000004992 0.49494 27.5204
67 2ZYJ PGU 0.000000009739 0.64822 31.0627
68 2R5C C6P 0.0000001166 0.57688 33.2425
69 2R5E QLP 0.0000001256 0.57569 33.2425
70 2ZC0 PMP 0.00000001352 0.59348 34.8774
71 2X5D PLP 0.000000008008 0.51701 38.1471
72 1LC8 33P 0.00006302 0.52417 39.2857
73 1GEX PLP HSA 0.00001109 0.55681 39.782
74 1GCK ASP PLP 0.000001642 0.53239 41.6894
75 3CQ5 PMP 0.0000000003251 0.57204 47.6839
76 1UU1 PMP HSA 0.0000000000472 0.7202 48.3582
Pocket No.: 5; Query (leader) PDB : 4R5Z; Ligand: SIN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4r5z.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4R5Z; Ligand: SIN; Similar sites found: 44
This union binding pocket(no: 6) in the query (biounit: 4r5z.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EFC GTP 0.02168 0.41522 None
2 1OXO IK2 0.0002118 0.46924 1.63488
3 5GVL GI8 0.003569 0.41503 1.90736
4 5GVL PLG 0.003569 0.41503 1.90736
5 4E1O PLP PVH 0.001304 0.40369 2.079
6 5IWQ PLP 0.000000742 0.47111 2.53456
7 4JE5 PMP 0.0000001921 0.47864 2.99728
8 4JE5 PLP 0.0000002197 0.47746 2.99728
9 2Q8C AKG 0.03839 0.40137 3.125
10 3WGC PLG 0.0002341 0.40887 3.81232
11 1DZK PRZ 0.01835 0.40387 5.09554
12 2WK9 PLG 0.001753 0.41913 5.99455
13 2WK9 PLP 0.001909 0.41496 5.99455
14 1M32 PLP 0.02381 0.41451 8.19672
15 5X2Z 3LM 0.0003117 0.43699 8.99183
16 5X30 7XF 0.00008076 0.43662 8.99183
17 5X30 4LM 0.0002066 0.41878 8.99183
18 2R2N PMP 0.00000004872 0.68008 9.26431
19 2R2N KYN 0.0000005698 0.52536 9.26431
20 4RKC PMP 0.000007385 0.44961 11.1717
21 1FC4 AKB PLP 0.0001971 0.4135 11.7166
22 2X5F PLP 0.000003856 0.44611 11.9891
23 2HOX P1T 0.0000001971 0.51639 12.2616
24 2PO3 T4K 0.006174 0.4 12.2616
25 5DJ3 5DK 0.0001357 0.42468 12.8065
26 3PDB PMP 0.000002212 0.45579 13.079
27 3PD6 PMP 0.000005639 0.43912 13.079
28 1TOI HCI 0.002823 0.43633 13.3515
29 1DJ9 KAM 0.0002293 0.404 14.5833
30 4IYO 0JO 0.0002555 0.42509 14.9864
31 4IY7 KOU 0.0002549 0.42485 14.9864
32 4IY7 0JO 0.000243 0.42421 14.9864
33 3EI9 PL6 0.000000149 0.59426 16.8937
34 3BWN PMP 0.000000004006 0.52833 16.8937
35 1AJS PLA 0.000007932 0.48694 17.7112
36 3VP6 HLD 0.002432 0.40067 19.0736
37 3B1E P1T 0.000004343 0.45862 23.1608
38 5T4J PLP ABU 0.00603 0.40154 25.7534
39 3E2Y PMP 0.0000001169 0.48572 26.9755
40 1XI9 PLP 0.0000009609 0.44931 27.5204
41 2ZC0 PMP 0.00000002554 0.5313 34.8774
42 2X5D PLP 0.00000001905 0.46226 38.1471
43 1GCK ASP PLP 0.000007775 0.46954 41.6894
44 3CQ5 PMP 0.0000000004292 0.51437 47.6839
Pocket No.: 7; Query (leader) PDB : 4R5Z; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4r5z.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4R5Z; Ligand: PMP; Similar sites found: 1
This union binding pocket(no: 8) in the query (biounit: 4r5z.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JOB TLA 0.003774 0.45756 1.90736
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