Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KWH A:401;
 Valid;
 none;
 submit data
214.306 C14 H18 N2 CCC[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: KWH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KWH 1 1
2 KW8 0.732143 0.926829
3 KWQ 0.677966 0.904762
Similar Ligands (3D)
Ligand no: 1; Ligand: KWH; Similar ligands found: 125
No: Ligand Similarity coefficient
1 WUB 0.9315
2 EV3 0.9307
3 2J2 0.9268
4 3C5 0.9227
5 GNV 0.9217
6 GNY 0.9173
7 7FF 0.9168
8 V2Z 0.9143
9 JXZ 0.9132
10 8RK 0.9119
11 XM5 0.9099
12 BZJ 0.9097
13 CX4 0.9086
14 JXK 0.9070
15 X6W 0.9062
16 MMJ 0.9060
17 JHY 0.9052
18 VXX 0.9042
19 JXW 0.9032
20 60L 0.9027
21 JYT 0.9018
22 GF4 0.9018
23 JG8 0.9016
24 F95 0.9005
25 9R5 0.9005
26 GSY 0.9004
27 X0W 0.9003
28 JYK 0.9000
29 YZ9 0.8999
30 I6G 0.8979
31 EGR 0.8967
32 7MX 0.8962
33 VKE 0.8955
34 F2W 0.8954
35 PUE 0.8951
36 HBI 0.8943
37 OIA 0.8932
38 H05 0.8931
39 CTN 0.8926
40 KBR 0.8920
41 URI 0.8919
42 CLI 0.8914
43 D2G 0.8912
44 9FL 0.8911
45 TXW 0.8910
46 NAG 0.8905
47 XQK 0.8904
48 SRO 0.8901
49 9UG 0.8892
50 DUR 0.8882
51 QMR 0.8881
52 XDE 0.8876
53 6QF 0.8872
54 TWB 0.8858
55 JYW 0.8850
56 ANC 0.8846
57 GNM 0.8837
58 2D3 0.8833
59 9CA 0.8824
60 CSN 0.8822
61 X11 0.8812
62 27K 0.8804
63 E7R 0.8800
64 JY2 0.8799
65 39Z 0.8797
66 5GV 0.8791
67 1IT 0.8790
68 5RO 0.8779
69 C8O 0.8778
70 MS0 0.8777
71 PRF 0.8765
72 NGO 0.8749
73 R8Y 0.8746
74 DX3 0.8745
75 GC2 0.8743
76 PQK 0.8743
77 AH6 0.8741
78 JYB 0.8739
79 AH3 0.8737
80 EN1 0.8734
81 HQD 0.8733
82 BIK 0.8724
83 VYM 0.8722
84 I2E 0.8716
85 0LH 0.8716
86 PF1 0.8709
87 ADN 0.8702
88 JXT 0.8699
89 YKG 0.8699
90 AO6 0.8699
91 D1G 0.8698
92 GTV 0.8696
93 FXH 0.8694
94 HNT 0.8689
95 P9T 0.8687
96 8EQ 0.8685
97 AN3 0.8682
98 APS 0.8672
99 28S 0.8667
100 BCU 0.8662
101 W22 0.8660
102 9ZE 0.8656
103 F31 0.8651
104 BK9 0.8647
105 RVE 0.8645
106 XEN 0.8639
107 4VY 0.8638
108 BPY 0.8635
109 RBV 0.8634
110 5WU 0.8629
111 2C2 0.8628
112 ZYR 0.8624
113 5QY 0.8621
114 982 0.8617
115 6N4 0.8603
116 NCT 0.8602
117 LNN 0.8586
118 DPT 0.8579
119 AVR 0.8577
120 GI3 0.8570
121 ARP 0.8553
122 3PF 0.8551
123 GHM 0.8542
124 NVU 0.8539
125 9VZ 0.8536
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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