Receptor
PDB id Resolution Class Description Source Keywords
4BS0 1.09 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF KEMP ELIMINASE HG3.17 E47N,N300D COMPLE TRANSITION STATE ANALOG 6-NITROBENZOTRIAZOLE THERMOASCUS AURANTIACUS LYASE-LYASE INHIBITOR COMPLEX COMPUTATIONAL PROTEIN DESIGNTRANSFER KEMP ELIMINATION DIRECTED EVOLUTION TRANSITION TUNING BOTTOM-UP ENZYME CONSTRUCTION ELEMENTARY CHEMICAL CATALYSIS
Ref.: PRECISION IS ESSENTIAL FOR EFFICIENT CATALYSIS IN A EVOLVED KEMP ELIMINASE NATURE V. 503 418 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:1304;
B:1303;
A:1304;
A:1303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
6NT B:1305;
A:1305;
Valid;
Valid;
none;
none;
Ki = 2 uM
164.122 C6 H4 N4 O2 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BS0 1.09 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF KEMP ELIMINASE HG3.17 E47N,N300D COMPLE TRANSITION STATE ANALOG 6-NITROBENZOTRIAZOLE THERMOASCUS AURANTIACUS LYASE-LYASE INHIBITOR COMPLEX COMPUTATIONAL PROTEIN DESIGNTRANSFER KEMP ELIMINATION DIRECTED EVOLUTION TRANSITION TUNING BOTTOM-UP ENZYME CONSTRUCTION ELEMENTARY CHEMICAL CATALYSIS
Ref.: PRECISION IS ESSENTIAL FOR EFFICIENT CATALYSIS IN A EVOLVED KEMP ELIMINASE NATURE V. 503 418 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1B30 - XYP XYP XYP n/a n/a
2 1B3V - XYS C5 H10 O5 C1[C@H]([C....
3 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
4 1B3X - XYP XYP XYP n/a n/a
5 1B3Z - XYP XYP XYP n/a n/a
6 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
7 2BNJ - XYP XYP AHR FER n/a n/a
8 1GOR - XYP XYS n/a n/a
9 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
10 1GOQ - XYP XYP n/a n/a
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1V0M - XDN XYP n/a n/a
2 1V0N - XIF XYP n/a n/a
3 1V0K Ki = 50 uM XYP XDN n/a n/a
4 1V0L Ki = 480 nM XIF XYP n/a n/a
5 1OD8 - XDL XYP n/a n/a
6 3W25 - XYP XYP n/a n/a
7 3W27 - XYP XYS n/a n/a
8 3W26 - XYP XYP XYP n/a n/a
9 3W29 - XYP XYP XYP XYS n/a n/a
10 3W28 - XYP XYP XYS n/a n/a
11 1B30 - XYP XYP XYP n/a n/a
12 1B3V - XYS C5 H10 O5 C1[C@H]([C....
13 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
14 1B3X - XYP XYP XYP n/a n/a
15 1B3Z - XYP XYP XYP n/a n/a
16 1ISY - BGC C6 H12 O6 C([C@@H]1[....
17 1V6W - XYP C5 H10 O5 C1[C@H]([C....
18 1ISX - XYP XYP n/a n/a
19 1ISZ - GAL C6 H12 O6 C([C@@H]1[....
20 1V6U - XYP C5 H10 O5 C1[C@H]([C....
21 1V6X - XYP C5 H10 O5 C1[C@H]([C....
22 1V6V - XYP AHR XYP XYP n/a n/a
23 2D24 - XYS XYS n/a n/a
24 2D23 - XYS XYS AZI n/a n/a
25 1IT0 - LAT C12 H22 O11 C([C@@H]1[....
26 1ISW - XYP XYP n/a n/a
27 2D20 - NPO C6 H5 N O3 c1cc(ccc1[....
28 1ISV - XYP C5 H10 O5 C1[C@H]([C....
29 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
30 3EMZ - HXH C19 H21 N O4 c1ccc(cc1)....
31 3WUE - XYP C5 H10 O5 C1[C@H]([C....
32 3WUG - XYP C5 H10 O5 C1[C@H]([C....
33 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
34 1FHD Ki = 0.15 uM XYP XIM n/a n/a
35 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
36 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
37 1FH9 Ki = 0.37 uM XYP LOX n/a n/a
38 5D4Y - BXP C10 H18 O9 C1[C@H]([C....
39 2FGL - XYS XYS n/a n/a
40 3NJ3 - XYP XYP n/a n/a
41 1VBR - XYS XYP n/a n/a
42 2BNJ - XYP XYP AHR FER n/a n/a
43 1GOR - XYP XYS n/a n/a
44 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
45 1GOQ - XYP XYP n/a n/a
46 1UR2 - XYP XYP XYP n/a n/a
47 2CNC - XYS XYP AHR n/a n/a
48 1UR1 - XYS XYP AHR n/a n/a
49 1UQZ - XYP XYP XYP GCV n/a n/a
50 3RDK - GCV XYP XYP XYS n/a n/a
51 1R87 - XYP XYP n/a n/a
52 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6NT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6NT 1 1
2 3NY 0.5 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BS0; Ligand: 6NT; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 4bs0.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ABA FLI 0.009538 0.43382 1.88679
2 1QX4 FAD 0.01246 0.43123 2.55474
3 2VAR ANP 0.009255 0.42149 2.55591
4 3G6K FAD 0.01808 0.41932 2.5974
5 3G6K POP 0.01715 0.41932 2.5974
6 3A4X NAG NAG NAG NDG 0.01547 0.41777 2.89389
7 2Z6J FMN 0.02453 0.40999 3.14465
8 4S3R 7SA 0.03254 0.40704 3.14465
9 1Q6D GLC GLC 0.04172 0.40539 3.14465
10 2WQP WQP 0.02982 0.40305 3.14465
11 3NW7 LGV 0.01373 0.4378 3.25733
12 5X40 ACP 0.0218 0.40435 3.42466
13 4C0X FMN 0.01148 0.42444 3.44828
14 4C0X AQN 0.01666 0.42118 3.44828
15 1NJJ GET 0.005017 0.42992 3.45912
16 5A5W GUO 0.01913 0.42642 3.55731
17 2YBQ UP2 0.04879 0.40172 3.76712
18 2YBQ SAH 0.02199 0.40092 3.76712
19 4BV6 FAD 0.04684 0.40715 4.08805
20 4ANW O92 0.03342 0.40531 4.71698
21 4I94 ANP 0.009948 0.4103 5
22 5JKG 6LF 0.02943 0.41351 5.14469
23 1T26 NAI 0.03935 0.41213 5.34591
24 1NJF AGS 0.01919 0.40556 5.6
25 4YEF 4CQ 0.02746 0.4098 5.61798
26 5AR0 GB8 0.02546 0.40093 5.83756
27 2GQS ADP 0.01621 0.402 5.90717
28 3QFU ADP 0.01395 0.40717 5.97484
29 1QPR PPC 0.01446 0.41176 5.98592
30 2C49 ADN 0.01353 0.40784 7.61589
31 2Y88 2ER 0.02292 0.4183 7.78689
32 4XQC 13D 0.02793 0.42189 7.86164
33 2Z9C FMN 0.01047 0.41706 8
34 4NMC FAD 0.02994 0.41409 10.6918
35 4NMC 2OP 0.02871 0.41409 10.6918
36 2XIQ MLC 0.03272 0.40346 14.1509
37 2TPS TPS 0.03058 0.40117 16.2996
38 4E03 ADP 0.01343 0.40174 16.9903
39 2XG5 EC2 0.008531 0.42045 18.4971
40 2XG5 EC5 0.008531 0.42045 18.4971
Pocket No.: 2; Query (leader) PDB : 4BS0; Ligand: 6NT; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 4bs0.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3W9F I3P 0.01251 0.40011 3.84615
2 4UTW RFW 0.0153 0.40117 5.67686
3 3NCQ ATP 0.04687 0.41034 8.40336
4 4D42 W0I 0.0452 0.41417 9.57447
5 4D42 NAP 0.0452 0.41417 9.57447
6 3UKR CKH 0.01165 0.40239 24.7191
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