Receptor
PDB id Resolution Class Description Source Keywords
6S5Q 2.01 Å EC: 7.-.-.- STRICTOSIDINE SYNTHASE FROM OPHIORRHIZA PUMILA IN COMPLEX WI ISOBUTYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE OPHIORRHIZA PUMILA ALKALOID C-C BOND PICTET-SPENGLERASE LYASE
Ref.: INVERTED BINDING OF NON-NATURAL SUBSTRATES IN STRIC SYNTHASE LEADS TO A SWITCH OF STEREOCHEMICAL OUTCOM ENZYME-CATALYZED PICTET-SPENGLER REACTIONS. J.AM.CHEM.SOC. V. 142 792 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KWQ A:401;
 Valid;
 none;
 submit data
228.333 C15 H20 N2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6S5M 1.9 Å EC: 7.-.-.- STRICTOSIDINE SYNTHASE FROM OPHIORRHIZA PUMILA IN COMPLEX WI N-PROPYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE OPHIORRHIZA PUMILA ALKALOID C-C BOND PICTET-SPENGLERASE LYASE
Ref.: INVERTED BINDING OF NON-NATURAL SUBSTRATES IN STRIC SYNTHASE LEADS TO A SWITCH OF STEREOCHEMICAL OUTCOM ENZYME-CATALYZED PICTET-SPENGLER REACTIONS. J.AM.CHEM.SOC. V. 142 792 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 6S5J - KW8 C13 H16 N2 CC[C@H]1c2....
2 6S5M - KWH C14 H18 N2 CCC[C@H]1c....
3 6S5Q - KWQ C15 H20 N2 CC(C)C[C@H....
4 6S5U - KWK C15 H22 N2 CC(C)CCNCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 6S5J - KW8 C13 H16 N2 CC[C@H]1c2....
2 6S5M - KWH C14 H18 N2 CCC[C@H]1c....
3 6S5Q - KWQ C15 H20 N2 CC(C)C[C@H....
4 6S5U - KWK C15 H22 N2 CC(C)CCNCC....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6S5J - KW8 C13 H16 N2 CC[C@H]1c2....
2 6S5M - KWH C14 H18 N2 CCC[C@H]1c....
3 6S5Q - KWQ C15 H20 N2 CC(C)C[C@H....
4 6S5U - KWK C15 H22 N2 CC(C)CCNCC....
5 3V1S - 0LH C10 H12 N2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KWQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KWQ 1 1
2 KW8 0.745455 0.880952
3 KWH 0.677966 0.904762
Similar Ligands (3D)
Ligand no: 1; Ligand: KWQ; Similar ligands found: 95
No: Ligand Similarity coefficient
1 2J2 0.9254
2 WUB 0.9174
3 8RK 0.9162
4 JHY 0.9155
5 EV3 0.9147
6 DOC 0.9143
7 7FF 0.9136
8 22T 0.9111
9 VKE 0.9064
10 60L 0.9018
11 LP8 0.9016
12 TWB 0.9002
13 NAL 0.8997
14 JYK 0.8984
15 FXH 0.8959
16 F95 0.8947
17 P9T 0.8939
18 H05 0.8938
19 JXK 0.8936
20 CLI 0.8924
21 CTN 0.8915
22 W22 0.8902
23 URI 0.8896
24 FUJ 0.8895
25 CSN 0.8872
26 M3Q 0.8869
27 3G3 0.8864
28 CX4 0.8861
29 JXZ 0.8859
30 YKG 0.8858
31 JY2 0.8853
32 9KZ 0.8853
33 HKK 0.8851
34 D2G 0.8844
35 27K 0.8841
36 V2Z 0.8841
37 XM5 0.8837
38 JXW 0.8835
39 6XC 0.8829
40 JYW 0.8827
41 JYT 0.8826
42 9UG 0.8822
43 GTV 0.8815
44 KBR 0.8798
45 AO6 0.8796
46 39Z 0.8790
47 HBI 0.8778
48 LF5 0.8778
49 GSY 0.8777
50 JXT 0.8772
51 7SX 0.8768
52 7M2 0.8746
53 9R5 0.8742
54 TXW 0.8741
55 EGR 0.8739
56 8EQ 0.8728
57 LNN 0.8728
58 E7R 0.8727
59 SRO 0.8724
60 U5P 0.8724
61 AVR 0.8719
62 QMS 0.8710
63 MS0 0.8708
64 3N4 0.8707
65 I2E 0.8704
66 R8Y 0.8692
67 OIA 0.8689
68 C8O 0.8677
69 JVQ 0.8673
70 JR2 0.8660
71 FZ0 0.8654
72 VYM 0.8651
73 790 0.8650
74 RVE 0.8641
75 PLP 0.8632
76 67Y 0.8631
77 GO0 0.8628
78 1X8 0.8622
79 28S 0.8617
80 IOS 0.8614
81 I6G 0.8613
82 RPN 0.8611
83 GC2 0.8606
84 34L 0.8606
85 ET0 0.8605
86 DTE 0.8600
87 67X 0.8599
88 T6Z 0.8588
89 XQK 0.8575
90 G1P 0.8560
91 1HR 0.8553
92 XEN 0.8551
93 GL1 0.8547
94 2D3 0.8547
95 JG8 0.8539
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6S5M; Ligand: KWH; 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: 6s5m.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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