Receptor
PDB id Resolution Class Description Source Keywords
6O13 2.2 Å EC: 2.8.1.7 E. COLI CYSTEINE DESULFURASE SUFS H123A WITH A CYS-KETIMINE INTERMEDIATE ESCHERICHIA COLI (STRAIN K12) CYSTEINE DESULFURASE SUFS PERSULFIDE PLP TRANSFERASE LY
Ref.: DIRECT OBSERVATION OF INTERMEDIATES IN THE SUFS CYS DESULFURASE REACTION REVEALS FUNCTIONAL ROLES OF CO ACTIVE-SITE RESIDUES. J.BIOL.CHEM. V. 294 12444 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:501;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
CKT A:500;
 Valid;
 none;
 submit data
350.285 C11 H15 N2 O7 P S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6O11 1.84 Å EC: 2.8.1.7 E. COLI CYSTEINE DESULFURASE SUFS C364A WITH A CYS-ALDIMINE INTERMEDIATE ESCHERICHIA COLI (STRAIN K12) CYSTEINE DESULFURASE SUFS PERSULFIDE PLP TRANSFERASE LY
Ref.: DIRECT OBSERVATION OF INTERMEDIATES IN THE SUFS CYS DESULFURASE REACTION REVEALS FUNCTIONAL ROLES OF CO ACTIVE-SITE RESIDUES. J.BIOL.CHEM. V. 294 12444 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6MRE - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 6O11 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
3 6O13 - CKT C11 H15 N2 O7 P S Cc1c(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6MRE - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 6O11 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
3 6O13 - CKT C11 H15 N2 O7 P S Cc1c(c(c(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6MRE - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 6O11 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
3 6O13 - CKT C11 H15 N2 O7 P S Cc1c(c(c(c....
4 6KFZ - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
5 5J8Q - ALA C3 H7 N O2 C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CKT; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 CKT 1 1
2 1D0 0.6375 0.876923
3 PPG 0.594937 0.875
4 PMP 0.5625 0.85
5 P1T 0.547945 0.846154
6 PXP 0.546875 0.813559
7 GT1 0.530303 0.730159
8 RMT 0.53012 0.873016
9 PLG 0.527778 0.857143
10 C6P 0.526316 0.918033
11 HEY 0.5125 0.80597
12 PDD 0.506667 0.870968
13 PP3 0.506667 0.870968
14 PDA 0.506667 0.870968
15 PPD 0.506494 0.887097
16 7XF 0.506329 0.888889
17 3LM 0.506173 0.808824
18 LCS 0.5 0.72
19 IK2 0.5 0.846154
20 PY5 0.5 0.833333
21 2BK 0.493506 0.870968
22 PLS 0.493506 0.887097
23 2BO 0.493506 0.870968
24 TLP 0.493506 0.870968
25 5PA 0.493506 0.846154
26 ILP 0.4875 0.84375
27 LPI 0.481481 0.823529
28 PLA 0.481013 0.833333
29 2B6 0.47191 0.72973
30 2B1 0.471264 0.712329
31 PSZ 0.46988 0.820895
32 CBA 0.469136 0.830769
33 PGU 0.469136 0.859375
34 PDG 0.469136 0.859375
35 IN5 0.466667 0.83871
36 PL2 0.463415 0.80597
37 QLP 0.463415 0.808824
38 PMG 0.463415 0.808824
39 33P 0.461538 0.825397
40 76U 0.457831 0.846154
41 PY6 0.457831 0.808824
42 PXG 0.453488 0.857143
43 EA5 0.452381 0.820895
44 N5F 0.452381 0.846154
45 ORX 0.452381 0.846154
46 PE1 0.447059 0.846154
47 FEV 0.443038 0.793651
48 PLR 0.439394 0.716667
49 DN9 0.438202 0.763889
50 PMH 0.4375 0.671053
51 EVM 0.4375 0.9
52 RW2 0.436782 0.820895
53 PL4 0.436782 0.846154
54 0PR 0.436782 0.873016
55 0JO 0.435897 0.822581
56 4LM 0.435897 0.806452
57 AN7 0.434211 0.766667
58 F0G 0.43038 0.847458
59 FOO 0.428571 0.803279
60 KAM 0.426966 0.818182
61 OJQ 0.426829 0.653846
62 PMP HSA 0.422222 0.761194
63 PLP 0.42029 0.762712
64 7TS 0.416667 0.679487
65 PLP CYS 0.414634 0.857143
66 PZP 0.414286 0.79661
67 5B6 0.412371 0.809524
68 DCS 0.411765 0.710526
69 AQ3 0.408602 0.833333
70 P0P 0.408451 0.762712
71 KOU 0.407407 0.915254
72 PLP PMP 0.402778 0.803279
73 Z98 0.4 0.828125
Similar Ligands (3D)
Ligand no: 1; Ligand: CKT; Similar ligands found: 20
No: Ligand Similarity coefficient
1 SER PLP 0.9431
2 PLP 2TL 0.9404
3 PLP SER 0.9392
4 PLP ALO 0.9176
5 PLI 0.9169
6 PLP GLY 0.9122
7 GLY PLP 0.9120
8 PLP 2ML 0.9050
9 PLP 2KZ 0.8939
10 MPM 0.8914
11 PLP AOA 0.8871
12 MET PLP 0.8868
13 PLP MET 0.8855
14 L7N 0.8843
15 EPC 0.8823
16 KET 0.8789
17 PM9 0.8741
18 HCP 0.8738
19 3QP 0.8573
20 PLP 0A0 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6O11; Ligand: C6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6o11.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6O11; Ligand: C6P; 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: 6o11.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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