Receptor
PDB id Resolution Class Description Source Keywords
4KWD 1.86 Å EC: 4.2.3.9 CRYSTAL STRUCTURE OF ASPERGILLUS TERREUS ARISTOLOCHENE SYNTH COMPLEXED WITH (1R,8R,9AS)-1,9A-DIMETHYL-8-(PROP-1-EN-2-YL)D ECAHYDROQUINOLIZIN-5-IUM ASPERGILLUS TERREUS CLASS I TERPENE CYCLASE METAL-BINDING MOTIF FARNESYL DIPHOALPHA-HELICAL FOLD LYASE-LYASE INHIBITOR COMPLEX
Ref.: MECHANISTIC INSIGHTS FROM THE BINDING OF SUBSTRATE CARBOCATION INTERMEDIATE ANALOGUES TO ARISTOLOCHENE SYNTHASE. BIOCHEMISTRY V. 52 5441 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG C:402;
A:404;
B:701;
D:402;
B:703;
C:403;
D:403;
A:403;
B:702;
C:404;
A:402;
D:404;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
JF2 A:405;
C:405;
D:405;
B:705;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
208.363 C14 H26 N C[C@@...
POP C:401;
A:401;
D:401;
B:704;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
GOL C:406;
B:706;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KWD 1.86 Å EC: 4.2.3.9 CRYSTAL STRUCTURE OF ASPERGILLUS TERREUS ARISTOLOCHENE SYNTH COMPLEXED WITH (1R,8R,9AS)-1,9A-DIMETHYL-8-(PROP-1-EN-2-YL)D ECAHYDROQUINOLIZIN-5-IUM ASPERGILLUS TERREUS CLASS I TERPENE CYCLASE METAL-BINDING MOTIF FARNESYL DIPHOALPHA-HELICAL FOLD LYASE-LYASE INHIBITOR COMPLEX
Ref.: MECHANISTIC INSIGHTS FROM THE BINDING OF SUBSTRATE CARBOCATION INTERMEDIATE ANALOGUES TO ARISTOLOCHENE SYNTHASE. BIOCHEMISTRY V. 52 5441 2013
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4KVI - 1SV C13 H22 N CC(=C)[C@H....
2 3BNX - FPP C15 H28 O7 P2 CC(=CCC/C(....
3 3CKE - FDF C15 H26 F2 O7 P2 C/C(=CCC/C....
4 4KVD - 1SS C14 H26 N CC(=C)[C@H....
5 4KVY - JF1 C14 H26 N C[C@H]1CCC....
6 4KWD - JF2 C14 H26 N C[C@@H]1CC....
7 5IMP - JF1 C14 H26 N C[C@H]1CCC....
8 4KUX - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 4KVW - JF4 C14 H26 N C[C@@H]1CC....
10 3BNY - FPF C15 H27 F O7 P2 CC(=CCC/C(....
11 5IMI - JF1 C14 H26 N C[C@H]1CCC....
12 5IVG - FPS C15 H28 O6 P2 S CC(=CCC/C(....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4KVI - 1SV C13 H22 N CC(=C)[C@H....
2 3BNX - FPP C15 H28 O7 P2 CC(=CCC/C(....
3 3CKE - FDF C15 H26 F2 O7 P2 C/C(=CCC/C....
4 4KVD - 1SS C14 H26 N CC(=C)[C@H....
5 4KVY - JF1 C14 H26 N C[C@H]1CCC....
6 4KWD - JF2 C14 H26 N C[C@@H]1CC....
7 5IMP - JF1 C14 H26 N C[C@H]1CCC....
8 4KUX - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 4KVW - JF4 C14 H26 N C[C@@H]1CC....
10 3BNY - FPF C15 H27 F O7 P2 CC(=CCC/C(....
11 5IMI - JF1 C14 H26 N C[C@H]1CCC....
12 5IVG - FPS C15 H28 O6 P2 S CC(=CCC/C(....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KVI - 1SV C13 H22 N CC(=C)[C@H....
2 3BNX - FPP C15 H28 O7 P2 CC(=CCC/C(....
3 3CKE - FDF C15 H26 F2 O7 P2 C/C(=CCC/C....
4 4KVD - 1SS C14 H26 N CC(=C)[C@H....
5 4KVY - JF1 C14 H26 N C[C@H]1CCC....
6 4KWD - JF2 C14 H26 N C[C@@H]1CC....
7 5IMP - JF1 C14 H26 N C[C@H]1CCC....
8 4KUX - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 4KVW - JF4 C14 H26 N C[C@@H]1CC....
10 3BNY - FPF C15 H27 F O7 P2 CC(=CCC/C(....
11 5IMI - JF1 C14 H26 N C[C@H]1CCC....
12 5IVG - FPS C15 H28 O6 P2 S CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JF2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 JF2 1 1
2 JF1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KWD; Ligand: JF2; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 4kwd.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1A05 IPM 0.01858 0.41671 1.59236
2 2C91 TLA 0.02125 0.40149 1.91083
3 4RW3 SHV 0.02821 0.41654 1.98676
4 3H7J PPY 0.004012 0.43103 2.05761
5 5F5N 5VD 0.007459 0.42231 2.07612
6 4JZB P2H 0.002415 0.44598 2.2293
7 4JZX 476 0.005229 0.42164 2.2293
8 2O1O RIS 0.02309 0.41031 2.2293
9 1W1A NDG 0.01057 0.43001 2.33463
10 2C3Q GTX 0.01391 0.40919 2.42915
11 2P1C GG3 0.0008171 0.43751 2.54777
12 4BQS ADP 0.005051 0.43495 2.84091
13 4MRP GSH 0.01199 0.42768 2.86624
14 1JJV ATP 0.003187 0.45854 2.91262
15 3W5J GDP 0.02581 0.4085 2.94118
16 1JG0 UMP 0.02727 0.40914 3.0303
17 1JJ7 ADP 0.0122 0.42567 3.07692
18 5V4R MGT 0.03298 0.41181 3.08642
19 2Z7I 742 0.005452 0.43467 3.18471
20 4LRL DGT 0.01936 0.4022 3.18471
21 4FUS CBI 0.03431 0.40054 3.18471
22 2OKL BB2 0.009736 0.40568 3.24324
23 1RQJ RIS 0.0007053 0.43356 3.34448
24 3DSK T25 0.0236 0.40167 3.50318
25 5JWC 4W0 0.02452 0.40085 3.50318
26 4ZOM 4Q3 0.007888 0.40664 3.55556
27 3B9Q MLI 0.01054 0.44863 3.64238
28 2BYC FMN 0.008625 0.41532 3.64964
29 3SQP 3J8 0.03358 0.40647 3.82166
30 4UCC ZKW 0.01211 0.43582 3.86266
31 1YHM AHD 0.006565 0.43881 4.14013
32 3P5P A3C 0.005137 0.41126 4.14013
33 2YN4 39J 0.03155 0.40332 4.23729
34 4DXJ IPE 0.0003433 0.45597 4.4586
35 4DXJ 0M9 0.0007345 0.4394 4.4586
36 2AEL SAZ 0.000002348 0.56216 4.77707
37 3U1T MLI 0.01781 0.41283 4.77707
38 3LDW ZOL 0.0004512 0.41189 4.77707
39 3LDW IPE 0.001494 0.41049 4.77707
40 3B00 16A 0.01686 0.40512 4.77941
41 4DK7 0KS 0.009783 0.40227 4.8583
42 4PPF FLC 0.02331 0.41065 5.41401
43 3KRO DST 0.001436 0.42286 5.42373
44 3KRO IPE 0.001436 0.42286 5.42373
45 4W4S B29 0.0006585 0.442 5.66667
46 5E7V M7E 0.003978 0.40941 5.66667
47 4CVN ADP 0.01682 0.41745 5.75916
48 4V3I ASP LEU THR ARG PRO 0.03169 0.40104 5.83658
49 2PHU MAN MAN 0.03124 0.40521 5.95238
50 1XKV ATP 0.006652 0.42065 6.05096
51 4YMU ARG 0.02933 0.40775 6.66667
52 3V78 ET 0.01761 0.40421 7.21154
53 2Q4G CIT 0.03178 0.40292 7.64331
54 5DCH 1YO 0.01146 0.42882 7.8125
55 1M2Z BOG 0.001886 0.48792 8.17121
56 5UV1 0FV 0.0001949 0.41313 8.28025
57 2PZE ATP 0.03828 0.4008 8.29694
58 3G08 FEE 0.01171 0.41154 9.09091
59 5UC9 MYR 0.0189 0.4105 9.29204
60 5GUE GGS 0.00000001379 0.64418 9.55414
61 3E3U NVC 0.01714 0.40118 10.6599
62 4HBM 0Y7 0.01746 0.4082 10.8333
63 1N20 3AG 0.0002343 0.46066 11.7834
64 3SDV 911 0.01499 0.40394 13.6943
65 3KB9 BTM 0.000000009284 0.68668 14.0127
66 2ZCQ B65 0.005988 0.41672 18.7898
67 3RV5 DXC 0.001257 0.4016 19.1011
68 4OKZ 3E9 0.00000001101 0.61217 21.0191
69 3TL1 JRO 0.005623 0.44232 21.3836
70 5DZ2 212 0.00000005644 0.4319 33.4395
71 5ERM 210 0.00000003798 0.48676 37.2611
72 4MC3 28U 0.00009007 0.53572 38.2166
Pocket No.: 2; Query (leader) PDB : 4KWD; Ligand: JF2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4kwd.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KWD; Ligand: JF2; Similar sites found: 10
This union binding pocket(no: 3) in the query (biounit: 4kwd.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HT6 GDP 0.02421 0.405 1.72414
2 1Z82 G3P 0.03087 0.40359 2.2293
3 4MUQ 2D8 0.01759 0.40423 3.13725
4 2YOO K2B 0.009097 0.40367 3.18471
5 4MG9 27K 0.0156 0.41917 4.31373
6 4TUZ 36J 0.01524 0.40726 4.31373
7 4MGA 27L 0.0426 0.40047 4.31373
8 1KTG AMP 0.02907 0.40447 5.07246
9 1X8D RNS 0.03302 0.40204 6.73077
10 2CBZ ATP 0.0364 0.40095 17.2996
Pocket No.: 4; Query (leader) PDB : 4KWD; Ligand: JF2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4kwd.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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