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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 JF1 1 1
2 JF2 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 with APoc: 186
This union binding pocket(no: 1) in the query (biounit: 4kwd.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y02 MXN None
2 4WG0 CHD None
3 2WOR 2AN None
4 1MID LAP None
5 4F4S EFO None
6 1UO4 PIH None
7 1UO5 PIH None
8 5Y02 HBX None
9 1OFZ FUL 0.961538
10 4PGK Y69 1.22951
11 4OAR 2S0 1.55039
12 2B56 U5P 1.59236
13 1A05 IPM 1.59236
14 4M3P HCS 1.91083
15 2C91 TLA 1.91083
16 2OFW ADX 1.92308
17 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 1.96721
18 4RW3 SHV 1.98676
19 6H8S FSZ 1.99336
20 4UMJ BFQ 2.02703
21 3H7J PPY 2.05761
22 5F5N 5VD 2.07612
23 4D06 NAR 2.12014
24 5TVI O8N 2.17391
25 1Q7E MET 2.2293
26 4JZB P2H 2.2293
27 4JZX 476 2.2293
28 2O1O RIS 2.2293
29 4D4U FUC GAL NAG 2.2293
30 1W1A NDG 2.33463
31 2C3Q GTX 2.42915
32 1PZL MYR 2.53165
33 2P1C GG3 2.54777
34 3A51 VDY 2.54777
35 3GFZ FMN 2.54777
36 2PX6 DH9 2.54777
37 3K5X P8D 2.54777
38 4IHQ ADP 2.54777
39 3O01 DXC 2.5974
40 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 2.6087
41 3FS1 MYR 2.6087
42 2OZ5 7XY 2.7027
43 5LX9 OLB 2.8169
44 4BQS ADP 2.84091
45 1R6N 434 2.8436
46 4MRP GSH 2.86624
47 4ZDJ UTP 2.86624
48 5OSW AE4 2.86624
49 4JJJ CBI 2.86624
50 2F2U M77 2.86624
51 5OSW DIU 2.86624
52 1JJV ATP 2.91262
53 3W5J GDP 2.94118
54 2GWH PCI 3.02013
55 1JG0 UMP 3.0303
56 1JJ7 ADP 3.07692
57 5V4R MGT 3.08642
58 1T0S BML 3.18471
59 2Z7I 742 3.18471
60 4LRL DGT 3.18471
61 4FUS CBI 3.18471
62 1VHT BA3 3.21101
63 2OKL BB2 3.24324
64 3KP6 SAL 3.31126
65 1M7G AV2 3.31754
66 4XU6 TDA 3.33333
67 1RQJ RIS 3.34448
68 3HQ9 OXL 3.47826
69 5E58 CPZ 3.50318
70 5V49 MET 3.50318
71 6BR9 PGV 3.50318
72 3DSK T25 3.50318
73 5JWC 4W0 3.50318
74 1RV1 IMZ 3.52941
75 3B9Q MLI 3.64238
76 2BYC FMN 3.64964
77 5U32 GDP 3.81356
78 2VDY HCY 3.82166
79 3SQP 3J8 3.82166
80 2GK6 ADP 3.82166
81 4UCC ZKW 3.86266
82 6B04 C6J 4.14013
83 1YHM AHD 4.14013
84 3P5P A3C 4.14013
85 1NBU PH2 4.20168
86 2YN4 39J 4.23729
87 4MGA 27L 4.31373
88 3X01 AMP 4.3257
89 3QP8 HL0 4.34783
90 6BR8 6OU 4.36508
91 2BCG GER 4.36893
92 4TV1 36M 4.38247
93 2W58 ADP 4.45545
94 4DXJ 0M9 4.4586
95 3HYW DCQ 4.4586
96 3UN3 G16 4.4586
97 4DXJ IPE 4.4586
98 2X2T GAL NGA 4.57516
99 5B0I BOG 4.66472
100 2AEL SAZ 4.77707
101 4QO5 NAG 4.77707
102 3LDW ZOL 4.77707
103 3LDW IPE 4.77707
104 3U1T MLI 4.77707
105 3B00 16A 4.77941
106 2FP2 TSA 4.81928
107 4DK7 0KS 4.8583
108 1TO9 HMH 5
109 2CIX CEJ 5.01672
110 3LN9 FLC 5.03597
111 1AUA BOG 5.06757
112 5NM7 GLY 5.26316
113 6BYF CIT 5.29412
114 4PPF FLC 5.41401
115 3KRO IPE 5.42373
116 3KRO DST 5.42373
117 5X80 SAL 5.625
118 4W4S B29 5.66667
119 5E7V M7E 5.66667
120 4YUS FMN 5.73248
121 4CVN ADP 5.75916
122 4V3I ASP LEU THR ARG PRO 5.83658
123 3VRV YSD 5.90406
124 1Q8V MAN MAN 5.95238
125 2PHU MAN MAN 5.95238
126 3GXO MQA 5.96206
127 4MA7 P2Z 5.9633
128 2W90 6PG 6.05096
129 1XKV ATP 6.05096
130 1NU4 MLA 6.18557
131 1XZ3 ICF 6.32184
132 4URX FK1 6.48649
133 4TTQ ATP 6.51163
134 5CSS G3P 6.63717
135 4YMU ARG 6.66667
136 6BVK EAV 7.18563
137 6BVM EBV 7.18563
138 3V78 ET 7.21154
139 5I8F ML1 7.27273
140 4WGF HX2 7.31707
141 3ROE THM 7.54717
142 2OWZ CIT 7.64331
143 2Q4G CIT 7.64331
144 5DCH 1YO 7.8125
145 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.82313
146 2AWN ADP 7.87402
147 1M2Z BOG 8.17121
148 5UV1 0FV 8.28025
149 2PZE ATP 8.29694
150 3G08 FEE 9.09091
151 3QUZ QUV 9.09091
152 2O5L MNR 9.15033
153 5JU6 BGC 9.23567
154 5UC9 MYR 9.29204
155 6A46 DCM 9.375
156 5GUE GGS 9.55414
157 1MFI FHC 9.64912
158 5C9J DAO 10.101
159 4RJD TFP 10.6061
160 5W7B MYR 10.6383
161 4ZGM 32M 10.6557
162 3E3U NVC 10.6599
163 4HBM 0Y7 10.8333
164 5MTE BB2 11.6788
165 1N20 3AG 11.7834
166 1HBK COA 12.3596
167 2XN3 ID8 12.5
168 4OGQ 7PH 13.5135
169 4OGQ 2WD 13.5135
170 3SDV 911 13.6943
171 3KB9 BTM 14.0127
172 4XCP PLM 14.7059
173 3KPE TM3 15.3846
174 2HPL ASP ASP LEU TYR GLY 16
175 3V1V GST 18.1529
176 3OLL EST 18.3333
177 4J26 EST 18.3333
178 2ZCQ B65 18.7898
179 2HFN FMN 18.9542
180 3RV5 DXC 19.1011
181 5IJJ I6P 20.8333
182 4OKZ 3E9 21.0191
183 3TL1 JRO 21.3836
184 5DZ2 212 33.4395
185 5ERM 210 37.2611
186 4MC3 28U 38.2166
Pocket No.: 2; Query (leader) PDB : 4KWD; Ligand: JF2; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 4kwd.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5N1P 8GK 1.94175
2 5TVI MYR 2.17391
3 2PZI AXX 2.2293
4 3ZQE DXC 2.62295
5 3OUM TOF 3.01724
6 6CB2 OLC 3.07167
7 4MUQ 2D8 3.13725
8 1C9K 5GP 3.33333
9 1ECM TSA 3.66972
10 6C92 EGV 3.82166
11 4MG9 27K 4.31373
12 4K6B GLU 4.34783
13 2OG2 MLI 4.4586
14 3COW 52H 4.4586
15 2QCX PF1 4.94297
16 1KTG AMP 5.07246
17 2HFP NSI 5.67376
18 4RYV ZEA 5.80645
19 3FVU IAC 6.05096
20 2V95 HCY 6.05096
21 1QFT HSM 6.28571
22 1X8D RNS 6.73077
23 2GBB CIT 7.05128
24 6BVI EC4 7.18563
25 6BVL EBY 7.18563
26 6BVJ EAS 7.18563
27 5AAN XOC 7.48663
28 5C1M CLR 8
29 3SCM LGN 9.79592
30 5AAV GW5 9.92064
31 3T3Z 9PL 11.1465
32 4QAG F95 12.0301
33 2WDQ CBE 12.1019
34 3RF4 FUN 14.6552
Pocket No.: 3; Query (leader) PDB : 4KWD; Ligand: JF2; Similar sites found with APoc: 25
This union binding pocket(no: 3) in the query (biounit: 4kwd.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2HT6 GDP 1.72414
2 1G6H ADP 1.94553
3 5TSH ADP 2.2293
4 1Z82 G3P 2.2293
5 3BRE C2E 2.54777
6 5OKL PAM 2.54777
7 4JJJ CBK 2.86624
8 4NTO 1PW 2.89855
9 2YOO K2B 3.18471
10 4U00 ADP 4.09836
11 3HCH RSM 4.10959
12 4TUZ 36J 4.31373
13 4O4Z N2O 5.19481
14 1X0P FAD 6.99301
15 5MBC FMN 7.64331
16 1XX6 ADP 7.8534
17 1I0B PEL 8.28025
18 4N7U 2JA 8.42105
19 4DCT GDP 13.6943
20 2IYG FMN 13.7097
21 1YRX FMN 14.0496
22 3NB0 G6P 17.1975
23 2CBZ ATP 17.2996
24 4J24 EST 18.3333
25 3ZIA ADP 31.746
Pocket No.: 4; Query (leader) PDB : 4KWD; Ligand: JF2; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 4kwd.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3UOY NAP 4.14013
2 3UOY FAD 4.14013
3 2Q4X HMH 4.97738
4 4MUS 2D8 5.21327
5 4XH0 ADP 5.41401
6 2R0H CTO 5.4878
7 3TDC 0EU 9.87261
8 3WUR O4B 22.807
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