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Receptor
PDB id Resolution Class Description Source Keywords
1H5S 2.3 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH TMP ESCHERICHIA COLI TRANSFERASE PYROPHOSPHATASE NUCLEOTIDE SUGAR METHABOLISM
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES SUPPORT A SEQUENTIAL-ORDERED BI BI CATALYTIC MECHANISM FOR ES COLI GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE. J. MOL. BIOL. V. 313 831 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TMP A:1292;
A:1293;
B:1292;
B:1293;
C:1292;
C:1293;
D:1292;
D:1293;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
322.208 C10 H15 N2 O8 P CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H5S 2.3 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH TMP ESCHERICHIA COLI TRANSFERASE PYROPHOSPHATASE NUCLEOTIDE SUGAR METHABOLISM
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES SUPPORT A SEQUENTIAL-ORDERED BI BI CATALYTIC MECHANISM FOR ES COLI GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE. J. MOL. BIOL. V. 313 831 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1H5S - TMP C10 H15 N2 O8 P CC1=CN(C(=....
70% 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 1H5S - TMP C10 H15 N2 O8 P CC1=CN(C(=....
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 1H5S - TMP C10 H15 N2 O8 P CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TMP; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 TMP 1 1
2 TYD 0.80597 0.985714
3 TTP 0.760563 0.985714
4 UFP 0.716418 0.917808
5 TBD 0.708333 0.945205
6 BRU 0.705882 0.917808
7 5HU 0.705882 0.957747
8 5IU 0.695652 0.917808
9 THM 0.693548 0.859155
10 LLT 0.693548 0.859155
11 FDM 0.671429 0.931507
12 NYM 0.671429 0.971831
13 THP 0.661972 0.985507
14 TLO 0.654321 0.931507
15 0DN 0.646154 0.84507
16 ATM 0.64 0.906667
17 BVP 0.64 0.957747
18 DAU 0.635294 0.918919
19 DT DT DT 0.634146 0.930556
20 18T 0.623529 0.918919
21 TDX 0.623529 0.931507
22 TRH 0.623529 0.918919
23 3R2 0.623529 0.906667
24 1JB 0.623529 0.918919
25 3YN 0.609195 0.918919
26 T3F 0.609195 0.894737
27 T3Q 0.609195 0.894737
28 DWN 0.609195 0.894737
29 0N2 0.602273 0.883117
30 T46 0.602273 0.918919
31 T3P 0.6 0.957143
32 DT DT DT DT DT 0.597701 0.958333
33 MMF 0.595506 0.894737
34 0FX 0.595506 0.894737
35 AKM 0.593407 0.873418
36 DT DT PST 0.58427 0.881579
37 DU 0.583333 0.956522
38 UMP 0.583333 0.956522
39 QDM 0.582418 0.883117
40 1YF 0.576087 0.906667
41 JHZ 0.576087 0.871795
42 FNF 0.576087 0.906667
43 TXS 0.575342 0.8
44 4TG 0.569892 0.906667
45 T3S 0.56 0.8
46 2DT 0.555556 0.971429
47 ATY 0.548781 0.931507
48 DDN 0.547945 0.956522
49 AZD 0.535714 0.894737
50 FUH 0.53 0.894737
51 QUH 0.53 0.894737
52 T5A 0.524272 0.829268
53 DT ME6 DT 0.509804 0.881579
54 DC 0.506494 0.890411
55 DCM 0.506494 0.890411
56 AZZ 0.5 0.789474
57 4TA 0.495327 0.817073
58 ABT 0.483516 0.871795
59 QBT 0.480519 0.915493
60 WMJ 0.477778 0.75
61 ADS THS THS THS 0.477477 0.767442
62 7SG 0.474138 0.851852
63 TQP 0.474138 0.851852
64 T4K 0.470085 0.841463
65 T5K 0.470085 0.841463
66 DUD 0.469136 0.942857
67 UMC 0.467532 0.901408
68 D3T 0.464286 0.957747
69 TPE 0.463158 0.881579
70 D4M 0.461538 0.927536
71 ID2 0.452055 0.786667
72 UC5 0.451219 0.929577
73 DUT 0.447059 0.942857
74 DUP 0.44186 0.916667
75 DUN 0.440476 0.916667
76 DT MA7 DT 0.42623 0.807229
77 8OG 0.425287 0.82716
78 BVD 0.423077 0.821918
79 74W 0.42 0.72093
80 74X 0.42 0.72093
81 5FU 0.4125 0.84
82 D4D 0.411765 0.914286
83 PAX 0.408333 0.839506
84 YYY 0.406977 0.878378
85 DA DT DA DA 0.404959 0.82716
86 BTD 0.404762 0.759494
87 DPB 0.404494 0.890411
88 5BU 0.402439 0.84
89 DUS 0.4 0.820513
90 3DT 0.4 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H5S; Ligand: TMP; Similar sites found with APoc: 38
This union binding pocket(no: 1) in the query (biounit: 1h5s.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5WDR GNP None
2 5LJ0 6XX 1.53846
3 4WZH FMN 1.70648
4 3EEL 53T 1.76211
5 3NRR NAP 2.38908
6 3NRR D16 2.38908
7 2D3N GLC GLC GLC 2.73038
8 2GJP MAL 2.73038
9 1OYJ GSH 3.0303
10 5J7X FAD 3.07167
11 5XFV FMN 3.41297
12 1F76 FMN 3.41297
13 4INB 1F6 3.42466
14 4ELG 52J 3.61446
15 4ELG 52I 3.61446
16 4Z24 FAD 3.75427
17 2BL9 NDP 3.78151
18 2PT9 2MH 4.09556
19 4ZCC FAD 4.09556
20 1TV5 FMN 4.09556
21 2ISJ FMN 4.34783
22 3ITJ FAD 4.77816
23 5MZN ADP 5.11945
24 1XPJ TLA 6.34921
25 2O66 FLC 6.66667
26 5TDF ADE 7.16724
27 2DT9 THR 7.18563
28 5TQZ GLC 8.66667
29 5ESO TDP 9.21502
30 5ESO ISC 9.21502
31 5AE2 FAD 9.55631
32 4RVU NDP 9.55631
33 1DR1 HBI 10.0529
34 1DR1 NAP 10.0529
35 4M52 FAD 13.6519
36 1QX4 FAD 15.3285
37 2RGO FAD 19.1126
38 4YWV SSN 20.8191
Pocket No.: 2; Query (leader) PDB : 1H5S; Ligand: TMP; Similar sites found with APoc: 80
This union binding pocket(no: 2) in the query (biounit: 1h5s.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5THY SAH 1.36519
3 1S16 ANP 1.70648
4 4MOB COA 2.38908
5 5CWA 0GA 2.38908
6 3R35 4CO 2.64901
7 1TL2 NDG 2.9661
8 4N49 SAM 3.07167
9 1PL6 572 3.07167
10 1PL6 NAD 3.07167
11 5KKA 6V0 3.07167
12 2YQS UD1 3.41297
13 5ZI2 ADP 3.41297
14 4TQK NAG 3.41297
15 4DEC UDP 3.41297
16 4DEC 3PG 3.41297
17 1EYR CDP 3.50877
18 4G86 BNT 3.52113
19 2RHW C0E 3.53357
20 3QJ4 FAD 3.75427
21 1V8B NAD 3.75427
22 3Q9T FAY 3.75427
23 2OEG UPG 4.09556
24 4FWE FAD 4.09556
25 1N2X SAM 4.09556
26 1PN4 HDC 4.28571
27 5CXX FER 4.36364
28 4K4D HFQ 4.37956
29 1JV1 UD1 4.43686
30 2ZJ1 NAD 4.43686
31 2ZJ1 ARJ 4.43686
32 1QMG APX 4.43686
33 5TZJ UD1 4.77816
34 4JK3 NAD 5.01931
35 1I52 CTP 5.08475
36 2D1S SLU 5.46075
37 4MZQ 1VU 5.55556
38 3KIF GDL 5.66038
39 2ICY UPG 5.80205
40 4RJK TPP 5.80205
41 4K49 HFQ 5.88235
42 3A6T 8OG 6.20155
43 1HYH NAD 6.48464
44 4ADC PLP 6.48464
45 4XMF HSM 6.52174
46 2C5A GDC 6.82594
47 2C5A NAD 6.82594
48 1MHW BP4 CYS DAR TYR PEA 7.42857
49 1REO FAD 7.50853
50 1HXD BTN 8.19113
51 5LYH 7B8 8.80829
52 2XYQ SAH 9.01639
53 4XF6 INS 9.15751
54 4XF6 LIP 9.15751
55 3OH3 UAD 9.21502
56 5TS5 FAD 9.21502
57 5HJM MTA 9.21502
58 6EHH 2GE 9.65909
59 5X8G S0N 10.2389
60 4USI ATP 10.3896
61 1OFD AKG 10.5802
62 1OFD FMN 10.5802
63 1FRW GTP 10.8247
64 1W55 C 11.6041
65 1WVC CTP 11.9691
66 5HS2 CTP 12.5
67 4M20 COA 12.5984
68 1Z08 GNP 12.9412
69 2YC5 6BC 13.5965
70 5C2N NAG 14.5833
71 3FUU ADN 14.7601
72 1YP4 ADQ 23.8908
73 1YP4 ADP 23.8908
74 2XWL CTP 26.9058
75 4KQL 1SG 30.0341
76 1FWY UD1 30.3754
77 1HV9 UD1 30.3754
78 2PA4 UPG 34.1297
79 3JUK UPG 44.8399
80 4Y7U 2KH 47.1861
Pocket No.: 3; Query (leader) PDB : 1H5S; Ligand: TMP; Similar sites found with APoc: 104
This union binding pocket(no: 3) in the query (biounit: 1h5s.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 3H7U NAP 1.36519
3 1ZCB GDP 1.36519
4 1SNY NAP 1.49813
5 1RQL VSO 1.87266
6 5C03 AGS 2.04778
7 4NBU NAI 2.04778
8 5YRI GLC GLC 2.11268
9 1XG5 NAP 2.15054
10 5GWT NAD 2.15827
11 2B4Q NAP 2.17391
12 4O0L NDP 2.18182
13 3AY6 NAI 2.23048
14 5NJI 8Z2 2.38908
15 2Z49 AMG 2.38908
16 1CF2 NAP 2.38908
17 2BD0 NAP 2.45902
18 4OSP NAP 2.6616
19 1DUB CAA 2.68199
20 3WMX NAD 2.73038
21 3NTD FAD 3.07167
22 3LU1 NAD 3.07167
23 5Z75 NAD 3.07167
24 1LDM NAD 3.07167
25 6ACS CIT 3.10078
26 5ZI2 NAD 3.41297
27 1U7T NAD 3.44828
28 1FK8 NAD 3.50195
29 1GEG NAD 3.51562
30 3MB5 SAM 3.52941
31 1GUZ NAD 3.75427
32 3PPM JG1 3.75427
33 5X1M THG 3.75427
34 1GV0 NAD 3.75427
35 5X1M DHB 3.75427
36 4B9Q ATP 3.75427
37 3V1U NAD 3.75427
38 3P8N L4T 3.76344
39 3AFN NAP 3.87597
40 2HJR APR 4.09556
41 4GLL NAD 4.09556
42 4JNE ATP 4.09556
43 3B1Q NOS 4.09556
44 1HDR NAD 4.09836
45 1WDK NAD 4.43686
46 1H5Q NAP 4.5283
47 2E5V FAD 4.77816
48 4UP3 FAD 4.77816
49 6F7L FAD 4.77816
50 1KOL NAD 4.77816
51 1PVN MZP 4.77816
52 1EQ2 NAP 4.77816
53 2JAH NDP 4.8583
54 2BNF UTP 4.97925
55 5N6N SUC 5
56 4PLG NAI 5.11945
57 4PLG OXM 5.11945
58 5DXV NAP 5.12821
59 4GAH 0ET 5.26316
60 3TN7 NJP 5.44747
61 1XHL NDP 5.46075
62 9LDT NAD 5.46075
63 5ANU 58T 5.6962
64 3KV8 FAH 5.7554
65 3CKJ CIT 5.80205
66 3ICS FAD 5.80205
67 4YAG NAI 5.88235
68 1IY8 NAD 5.99251
69 1XKQ NDP 6.07143
70 1WA5 GTP 6.25
71 1LTH NAD 6.48464
72 1LDN NAD 6.48464
73 2IVD FAD 6.48464
74 4ZRB COA 6.56934
75 5EZ7 FAD 6.82594
76 1H7F C5P 6.93878
77 4CQM NAP 6.96721
78 4PLT NAI 7.50853
79 4PLT OXM 7.50853
80 1ZVW PRP 7.50853
81 5XDT ZI7 7.50853
82 4X1T UDP 7.50853
83 6F97 FAD 7.84983
84 1SOW NAD 7.84983
85 3K8D CTP 7.95455
86 5HSA FAS 8.19113
87 4Y9J FAD 8.19113
88 2IHT TPP 8.19113
89 2H7C SIA 8.87372
90 1Z0S ATP 9.35252
91 5AE2 FYC 9.55631
92 1WN3 HXC 9.55882
93 3NKS FAD 10.2389
94 2QQF A1R 10.2389
95 1UXG NAD 10.356
96 1UXG FUM 10.356
97 1LES GLC FRU 11.0497
98 5T2U NAP 11.6935
99 2Y6P CTP 12.3932
100 2DKN NAI 13.3333
101 4NBT NAD 13.75
102 2GJN NIS 15.3584
103 6CEP NAD 18.0887
104 5OFW 9TW 23.3184
Pocket No.: 4; Query (leader) PDB : 1H5S; Ligand: TMP; Similar sites found with APoc: 24
This union binding pocket(no: 4) in the query (biounit: 1h5s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4HA6 FAD 2.04778
2 4MFZ MFK 2.38908
3 1GPE FAD 3.41297
4 2ZL4 ALA ALA ALA ALA 3.57143
5 2QE0 NAP 4.09556
6 1LLU NAD 4.43686
7 5DI9 GNP 4.64135
8 3WYF GTP 4.77816
9 2FZH DH1 5.33981
10 1NAA 6FA 5.80205
11 1NAA ABL 5.80205
12 2B6N ALA PRO THR 6.83453
13 1COY FAD 7.16724
14 4NS0 PIO 7.5188
15 4YNU FAD 7.84983
16 4YNU LGC 7.84983
17 1OAA OAA 8.10811
18 3U4C NDP 8.53242
19 4JB1 FAD 8.87372
20 4JB1 NAP 8.87372
21 2E1A MSE 9.33333
22 5KY3 GFB 10
23 5O0B 9FE 11.7284
24 1FQK ALF 17.6871
Pocket No.: 5; Query (leader) PDB : 1H5S; Ligand: TMP; Similar sites found with APoc: 13
This union binding pocket(no: 5) in the query (biounit: 1h5s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1JN2 SFP 2.95359
2 3WGT FAD 3.41297
3 4IGH ORO 3.75427
4 4IGH 1EA 3.75427
5 4IGH FMN 3.75427
6 1WUU GLA 3.75427
7 4O8A FAD 4.65793
8 1TIW TFB 5.80205
9 1TIW FAD 5.80205
10 4KQI NIO 7.50853
11 4KQI RBZ 7.50853
12 1VBO MAN 8.72483
13 3FPZ AHZ 9.55631
Pocket No.: 6; Query (leader) PDB : 1H5S; Ligand: TMP; Similar sites found with APoc: 26
This union binding pocket(no: 6) in the query (biounit: 1h5s.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3QPB URA 1.06383
2 3GF4 FAD 1.70648
3 2J3M ATP 1.70648
4 2VVL FAD 2.38908
5 5X20 NAD 2.38908
6 5G5G MCN 2.62009
7 3OZ2 FAD 2.73038
8 4ZGS NAD 2.73038
9 4CNG SAH 2.7451
10 6GAS FAD 3.07167
11 1LVL FAD 3.07167
12 4KQW NAP 3.07167
13 4P6G 2FZ 3.09735
14 4BLW AMP 3.46021
15 5E4R NAP 3.75427
16 3KB6 NAD 5.11945
17 3H8C NSZ 5.90909
18 5Z20 NAI 6.14334
19 4E5N NAD 7.84983
20 2A92 NAI 8.19113
21 5Y6Q MCN 8.64198
22 1I7Q PYR 9.05588
23 3IOI 1GW 9.89761
24 5J6Y BGC 11.1702
25 5J6Y GLC 11.1702
26 5N6C NAD 16.7235
Pocket No.: 7; Query (leader) PDB : 1H5S; Ligand: TMP; Similar sites found with APoc: 30
This union binding pocket(no: 7) in the query (biounit: 1h5s.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2ART LPA AMP 1.52672
2 5NDF LU2 1.70648
3 5NDF UDP 1.70648
4 4D9C PMP 2.04678
5 1ON3 MCA 2.04778
6 4Z87 5GP 2.04778
7 5W8X UDP 2.38908
8 2II3 CAO 2.67176
9 1P0F NAP 2.73038
10 2V51 ATP 2.73038
11 4Y4V DAL 3.07167
12 3MVH WFE 3.41297
13 6GNC FAD 3.41297
14 3CV2 OXL 3.41297
15 4PIO SAH 4.09556
16 2UZ1 TPP 4.09556
17 4LZJ 22H 4.09556
18 3IAE D7K 4.09556
19 5GUD CIT 4.43686
20 5GUD NDP 4.43686
21 5ZZA ATP 4.95868
22 1YOA FMN 5.66038
23 1ZBQ NAD 5.80205
24 3RFV 15L 6.36704
25 3RFV NAI 6.36704
26 5ZZB ATP 8.08823
27 4WZA ACP 9.55631
28 4WZA ADP 9.55631
29 5EYP GTP 9.55631
30 5YEE ATP 9.55882
Pocket No.: 8; Query (leader) PDB : 1H5S; Ligand: TMP; Similar sites found with APoc: 20
This union binding pocket(no: 8) in the query (biounit: 1h5s.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4JWH SAH 1.36519
2 3M2W L8I 2.38908
3 1V97 FAD 3.75427
4 1V97 MTE 3.75427
5 1G51 AMP 4.09556
6 1XXR MAN 4.43686
7 4JWF SAH 4.60829
8 4RJK TDL 5.80205
9 5MZY 8EZ 6.41509
10 2YKL NLD 6.48148
11 3QVP FAD 6.82594
12 4WEI GLC GAL 6.85921
13 1COY AND 7.16724
14 3NRZ HPA 7.16724
15 3NRZ MTE 7.16724
16 1MJT ITU 8.19113
17 2ZRU FMN 9.21502
18 3AB4 THR 11.236
19 3LKF PC 15.0171
20 5CIC 51R 17.4061
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