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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 46 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 (53)
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 1UQY - XYP XYP XYP XYP n/a n/a
47 1UR1 - XYS XYP AHR n/a n/a
48 1UQZ - XYP XYP XYP GCV n/a n/a
49 3RDK - GCV XYP XYP XYS n/a n/a
50 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
51 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
52 1R87 - XYP XYP n/a n/a
53 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 with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 4bs0.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5FII PHE None
2 2VZZ SCA 1.83486
3 3ABA FLI 1.88679
4 4S28 SAH 1.88679
5 4S28 AIR 1.88679
6 1FDJ 13P 2.20126
7 2CHN NGT 2.20126
8 3IB1 IMN 2.20126
9 4H6Q TFB 2.24359
10 4H6Q FAD 2.24359
11 1ADO 13P 2.47934
12 1QX4 FAD 2.55474
13 2VAR ANP 2.55591
14 3G6K FAD 2.5974
15 3G6K POP 2.5974
16 3A4X NAG NAG NAG NDG 2.89389
17 2Z6J FMN 3.14465
18 4S3R 7SA 3.14465
19 1Q6D GLC GLC 3.14465
20 4CTA ATP 3.14465
21 2WQP WQP 3.14465
22 3NW7 LGV 3.25733
23 5X40 ACP 3.42466
24 4C0X FMN 3.44828
25 4C0X AQN 3.44828
26 1NJJ GET 3.45912
27 5AE9 OKO 3.45912
28 3GE7 AFQ 3.45912
29 5A5W GUO 3.55731
30 2YBQ UP2 3.76712
31 2YBQ SAH 3.76712
32 5OC1 FAD 3.77358
33 4BV6 FAD 4.08805
34 5OF1 SAL 4.28571
35 2PVN P63 4.40252
36 5ABH YWN 4.40252
37 4C5N ACP 4.71014
38 4C5N PXL 4.71014
39 4I94 ANP 5
40 1UPA TPP 5.03145
41 5JKG 6LF 5.14469
42 1T26 NAI 5.34591
43 1T26 GBD 5.34591
44 3ORK AGS 5.46624
45 5IXB LGA 5.55556
46 2JBZ COA 5.59441
47 1NJF AGS 5.6
48 2Z49 AMG 5.78704
49 5AR0 GB8 5.83756
50 2GQR ADP 5.90717
51 2GQS ADP 5.90717
52 3QFU ADP 5.97484
53 1QPR PPC 5.98592
54 5YRJ BGC GLC 6.33803
55 2C6Q NDP 6.60377
56 2I7C AAT 6.71378
57 4LZB URA 7.56302
58 2C49 ADN 7.61589
59 4I9A NCN 7.63889
60 1F8Y 5MD 7.64331
61 2Y88 2ER 7.78689
62 4XQC 13D 7.86164
63 3AB4 LYS 7.86517
64 2Z9C FMN 8
65 2Z9C DTC 8
66 3RLF ANP 8.44595
67 4EWN 0VR 9.88142
68 4NMC FAD 10.6918
69 4NMC 2OP 10.6918
70 5C9J DAO 13.1313
71 2XIQ MLC 14.1509
72 4ZOH MCN 14.7482
73 2TPS TPS 16.2996
74 4E03 ADP 16.9903
75 2XG5 EC5 18.4971
76 2XG5 EC2 18.4971
Pocket No.: 2; Query (leader) PDB : 4BS0; Ligand: 6NT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bs0.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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