Receptor
PDB id Resolution Class Description Source Keywords
1H72 1.8 Å EC: 2.7.1.39 CRYSTAL STRUCTURE OF HOMOSERINE KINASE COMPLEXED WITH HSE METHANOCOCCUS JANNASCHII TRANSFERASE KINASE THREONINE BIOSYNTHESIS
Ref.: STRUCTURAL BASIS FOR THE CATALYSIS AND SUBSTRATE SPECIFICITY OF HOMOSERINE KINASE BIOCHEMISTRY V. 40 10810 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ANP C:1301;
Invalid;
none;
submit data
506.196 C10 H17 N6 O12 P3 c1nc(...
HSE C:1300;
Valid;
none;
submit data
119.119 C4 H9 N O3 C(CO)...
TRS C:1302;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H74 1.9 Å EC: 2.7.1.39 CRYSTAL STRUCTURE OF HOMOSERINE KINASE COMPLEXED WITH ILE METHANOCOCCUS JANNASCHII TRANSFERASE KINASE
Ref.: STRUCTURAL BASIS FOR THE CATALYSIS AND SUBSTRATE SPECIFICITY OF HOMOSERINE KINASE BIOCHEMISTRY V. 40 10810 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1H72 - HSE C4 H9 N O3 C(CO)[C@@H....
2 1FWK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1H73 - THR C4 H9 N O3 C[C@H]([C@....
4 1H74 - ILE C6 H13 N O2 CC[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 1 families.
1 1H72 - HSE C4 H9 N O3 C(CO)[C@@H....
2 1FWK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1H73 - THR C4 H9 N O3 C[C@H]([C@....
4 1H74 - ILE C6 H13 N O2 CC[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 1 families.
1 1H72 - HSE C4 H9 N O3 C(CO)[C@@H....
2 1FWK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1H73 - THR C4 H9 N O3 C[C@H]([C@....
4 1H74 - ILE C6 H13 N O2 CC[C@H](C)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HSE; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 HSE 1 1
2 SER 0.590909 0.821429
3 DSN 0.590909 0.821429
4 DAB 0.583333 0.766667
5 NVA 0.56 0.666667
6 HCS 0.56 0.821429
7 API 0.56 0.677419
8 ABA 0.521739 0.62069
9 2RA 0.521739 0.733333
10 DBB 0.521739 0.62069
11 GLN 0.518519 0.6875
12 GGL 0.518519 0.758621
13 GLU 0.518519 0.758621
14 DGL 0.518519 0.758621
15 DGN 0.518519 0.6875
16 ORN 0.5 0.733333
17 C2N 0.5 0.655172
18 CYS 0.5 0.75
19 DCY 0.5 0.75
20 NLE 0.482759 0.625
21 ONL 0.482759 0.6875
22 ASP 0.48 0.758621
23 DAS 0.48 0.758621
24 ASN 0.48 0.666667
25 MED 0.466667 0.617647
26 DLY 0.466667 0.709677
27 MET 0.466667 0.617647
28 MSE 0.466667 0.6
29 11C 0.466667 0.733333
30 UN1 0.466667 0.733333
31 DHH 0.451613 0.709677
32 LYS 0.451613 0.6875
33 CSO 0.444444 0.676471
34 AS2 0.444444 0.75
35 NPI 0.4375 0.709677
36 ONH 0.4375 0.648649
37 CSS 0.428571 0.625
38 26P 0.424242 0.666667
39 2FM 0.424242 0.636364
40 MEQ 0.424242 0.611111
41 6CL 0.424242 0.65625
42 MF3 0.411765 0.617647
43 CIR 0.411765 0.605263
44 CME 0.411765 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H74; Ligand: ILE; 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: 1h74.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1H74; Ligand: ILE; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 1h74.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CCW VKC 0.01808 0.41232 2.7027
2 2A2C NG1 0.0000653 0.41314 3.37838
3 2A2C ADP 0.0000653 0.41314 3.37838
4 5B5S BOG 0.01559 0.41578 4.34783
5 2JBM SRT 0.01573 0.41546 4.39189
6 3B9Q MLI 0.02504 0.42825 4.63576
7 4MDB RLT 0.02973 0.40654 4.88889
8 2F6U CIT 0.02954 0.40858 5.12821
9 2R42 FPS 0.0002075 0.41952 5.40541
10 5JP0 BGC 0.03904 0.40375 6.75676
11 1WUU ANP 0.0001141 0.43817 7.01754
12 1JI0 ATP 0.02843 0.40947 10.4167
13 2V2V V12 0.000006742 0.52646 16.5541
14 1OJ4 ANP 0.00002451 0.43622 22.9682
Pocket No.: 3; Query (leader) PDB : 1H74; Ligand: ADP; Similar sites found: 40
This union binding pocket(no: 3) in the query (biounit: 1h74.bio2) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2J5V PCA 0.02281 0.4325 1.68919
2 3GJ0 GDP 0.01616 0.41893 2.26244
3 4LC1 GDP 0.01391 0.42227 2.36486
4 3F81 STT 0.03853 0.40951 2.73224
5 4QOS ADP 0.009176 0.42344 3.04054
6 3WMX THR 0.02746 0.41613 3.04054
7 1W31 SHO 0.02988 0.41406 3.04054
8 3CV2 OXL 0.04731 0.40175 3.04054
9 3GJ8 GDP 0.01965 0.41083 3.26087
10 2A2C ADP 0.000007782 0.45456 3.37838
11 2A2C NG1 0.000007782 0.45456 3.37838
12 5BQ5 ADP BEF 0.02247 0.40444 3.7037
13 1GOJ ADP 0.0101 0.44004 3.71622
14 4BQS ADP 0.02918 0.40576 3.97727
15 1Z6T ADP 0.006453 0.42337 4.05405
16 3EXS 5RP 0.027 0.40391 4.0724
17 5B5S BOG 0.02034 0.42215 4.34783
18 4AG5 ADP 0.003968 0.46274 4.39189
19 1JQN DCO 0.01117 0.42309 4.39189
20 2JBM SRT 0.02328 0.41326 4.39189
21 3B9Q MLI 0.0003567 0.52987 4.63576
22 2DPY ADP 0.01725 0.42591 5.06757
23 3FKQ ATP 0.02011 0.4003 5.06757
24 2R42 FPS 0.000006094 0.4459 5.40541
25 3EZ2 ADP 0.0137 0.42679 5.40541
26 1GXU 2HP 0.0002207 0.50693 5.49451
27 2AJ4 ANP 0.00007969 0.41002 5.74324
28 5TAR GDP 0.01567 0.40865 6.48649
29 5JP0 BGC 0.04378 0.40539 6.75676
30 1WUU ANP 0.00002211 0.44168 7.01754
31 1RZ1 NAD 0.04765 0.40562 7.45342
32 2CBZ ATP 0.006329 0.44902 8.01688
33 3BER AMP 0.01791 0.41665 10.0402
34 1JI0 ATP 0.01779 0.42518 10.4167
35 1Z03 OCH 0.04364 0.40408 10.473
36 4CVN ADP 0.009649 0.43945 12.0419
37 2V2V V12 0.0000009496 0.54216 16.5541
38 3BY8 MLT 0.04389 0.40175 19.7183
39 1OJ4 ANP 0.000001122 0.45669 22.9682
40 2WW4 ADP 0.00003177 0.40221 22.9682
Pocket No.: 4; Query (leader) PDB : 1H74; Ligand: ADP; Similar sites found: 9
This union binding pocket(no: 4) in the query (biounit: 1h74.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FTB ANP 0.01989 0.40815 2.02703
2 2G50 ALA 0.04321 0.40633 2.36486
3 3OBT SLB 0.0384 0.40192 3.71622
4 1P4A PCP 0.01426 0.40844 4.21053
5 2VDV SAM 0.016 0.4128 5.28455
6 5KQA GSH 0.03838 0.40864 6.81818
7 4BWL MN9 0.04176 0.40704 10.473
8 4KU7 PCG 0.01928 0.41237 11.7647
9 2WPB ZZI 0.04895 0.40241 14.1892
Pocket No.: 5; Query (leader) PDB : 1H74; Ligand: ILE; Similar sites found: 16
This union binding pocket(no: 5) in the query (biounit: 1h74.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2J5V PCA 0.03928 0.42514 1.68919
2 4LC1 GDP 0.02289 0.41004 2.36486
3 3CV2 OXL 0.01909 0.42388 3.04054
4 4QOS ADP 0.0259 0.40027 3.04054
5 4DKX GDP 0.0222 0.41072 3.7037
6 3OBT SLB 0.03557 0.40192 3.71622
7 5AWQ GLC GLC 0.02256 0.4131 4.05405
8 1JQN DCO 0.008565 0.42762 4.39189
9 4AG5 ADP 0.04587 0.40365 4.39189
10 5TDC NMM ILE PHE SER 0.04502 0.40318 5.26316
11 1GXU 2HP 0.008773 0.4187 5.49451
12 5KQA GSH 0.03773 0.40708 6.81818
13 2CBZ ATP 0.01703 0.42644 8.01688
14 4CVN ADP 0.04098 0.40447 12.0419
15 2WPB ZZI 0.04884 0.40033 14.1892
16 2WW4 ADP 0.0000427 0.40052 22.9682
Pocket No.: 6; Query (leader) PDB : 1H74; Ligand: ILE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1h74.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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