Receptor
PDB id Resolution Class Description Source Keywords
6S5U 2.03 Å EC: 7.-.-.- STRICTOSIDINE SYNTHASE FROM OPHIORRHIZA PUMILA IN COMPLEX WI (1H-INDOL-3-YL)ETHYL]-3-METHYL-1-BUTANAMINE 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
KWK D:401;
C:402;
A:401;
E:402;
B:403;
C:401;
D:402;
B:401;
F:402;
E:401;
F:401;
B:402;
A:402;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
230.349 C15 H22 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: KWK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 KWK 1 1
2 TSS 0.518519 0.710526
Similar Ligands (3D)
Ligand no: 1; Ligand: KWK; Similar ligands found: 114
No: Ligand Similarity coefficient
1 JYQ 0.9550
2 IPL 0.9435
3 JYN 0.9363
4 SNP 0.9328
5 HF1 0.9266
6 FIP 0.9256
7 RNP 0.9215
8 JXQ 0.9189
9 HE1 0.9141
10 5V3 0.9138
11 NHP 0.9121
12 BTS 0.9106
13 AI7 0.9064
14 JXB 0.9019
15 IMI 0.9003
16 5HG 0.9000
17 1UA 0.8998
18 HSP 0.8994
19 R4E 0.8991
20 ZEA 0.8979
21 IGP 0.8968
22 JWW 0.8955
23 JCL 0.8947
24 IAG 0.8929
25 DBT 0.8919
26 1J1 0.8910
27 1A6 0.8905
28 3NB 0.8889
29 DIH 0.8888
30 49Z 0.8883
31 88S 0.8875
32 JP8 0.8868
33 RB7 0.8863
34 BTN 0.8862
35 LLG 0.8862
36 00G 0.8861
37 1Q2 0.8859
38 HTK 0.8856
39 MH5 0.8855
40 4P9 0.8852
41 1BD 0.8849
42 3TI 0.8849
43 HAN 0.8842
44 RKY 0.8841
45 JBB 0.8839
46 2JP 0.8827
47 DTB 0.8822
48 BZH 0.8821
49 D9Q 0.8820
50 9X0 0.8816
51 PYL 0.8814
52 HCC 0.8814
53 FO2 0.8813
54 IJ4 0.8802
55 N0H 0.8802
56 9PP 0.8801
57 BTQ 0.8798
58 L12 0.8797
59 9RK 0.8790
60 0HZ 0.8778
61 QDR 0.8773
62 F41 0.8771
63 WA2 0.8769
64 ALJ 0.8765
65 NVZ 0.8758
66 2YF 0.8758
67 F7L 0.8752
68 0QA 0.8746
69 JZR 0.8741
70 GVI 0.8741
71 G50 0.8739
72 BTI 0.8738
73 C1Y 0.8735
74 S1C 0.8731
75 TDI 0.8718
76 ND5 0.8714
77 0QX 0.8714
78 VHH 0.8706
79 ML1 0.8706
80 BHG 0.8700
81 55H 0.8698
82 2UV 0.8696
83 CLQ 0.8694
84 HPX 0.8691
85 7HV 0.8682
86 5YA 0.8681
87 4X2 0.8678
88 3IB 0.8677
89 IPJ 0.8668
90 X8W 0.8653
91 HJ1 0.8642
92 OA5 0.8640
93 4PG 0.8639
94 HPK 0.8638
95 P34 0.8638
96 ZYC 0.8638
97 AU6 0.8636
98 X2L 0.8628
99 0XR 0.8612
100 S16 0.8611
101 PW8 0.8606
102 J90 0.8594
103 EMU 0.8589
104 P2M 0.8581
105 GYZ 0.8577
106 2DT 0.8572
107 IKT 0.8570
108 Q5M 0.8569
109 1Q1 0.8569
110 VIB 0.8563
111 NXY 0.8554
112 PW5 0.8549
113 6IP 0.8530
114 BOG 0.8526
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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