Receptor
PDB id Resolution Class Description Source Keywords
5OJL 1.56 Å EC: 1.-.-.- IMINE REDUCTASE FROM ASPERGILLUS TERREUS IN COMPLEX WITH NAD DIBENZ[C,E]AZEPINE ASPERGILLUS TERREUS NADPH IMINE REDUCTASE REDUCTIVE AMINASE OXIDOREDUCTASE
Ref.: BIOCATALYTIC ROUTES TO ENANTIOMERICALLY ENRICHED DIBENZ[C,E]AZEPINES. ANGEW. CHEM. INT. ED. ENGL. V. 56 15589 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TXP A:302;
Valid;
none;
submit data
747.437 C21 H32 N7 O17 P3 c1nc(...
9X5 A:301;
Valid;
none;
submit data
207.27 C15 H13 N CC1=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OJL 1.56 Å EC: 1.-.-.- IMINE REDUCTASE FROM ASPERGILLUS TERREUS IN COMPLEX WITH NAD DIBENZ[C,E]AZEPINE ASPERGILLUS TERREUS NADPH IMINE REDUCTASE REDUCTIVE AMINASE OXIDOREDUCTASE
Ref.: BIOCATALYTIC ROUTES TO ENANTIOMERICALLY ENRICHED DIBENZ[C,E]AZEPINES. ANGEW. CHEM. INT. ED. ENGL. V. 56 15589 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 5OJL - 9X5 C15 H13 N CC1=NCc2cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 5OJL - 9X5 C15 H13 N CC1=NCc2cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 5OJL - 9X5 C15 H13 N CC1=NCc2cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TXP; Similar ligands found: 150
No: Ligand ECFP6 Tc MDL keys Tc
1 TXP 1 1
2 TXD 0.796296 0.986842
3 A2R 0.64486 0.909091
4 NDP 0.644628 0.924051
5 A22 0.638889 0.934211
6 ATR 0.634615 0.894737
7 NPW 0.631148 0.890244
8 NZQ 0.626016 0.9125
9 NA7 0.616071 0.910256
10 XNP 0.616 0.878049
11 A2P 0.592233 0.881579
12 DG1 0.574627 0.924051
13 1DG 0.574627 0.924051
14 NJP 0.570312 0.923077
15 ODP 0.55814 0.9125
16 TXE 0.547619 0.961039
17 25L 0.546219 0.934211
18 25A 0.534483 0.921053
19 0WD 0.530303 0.924051
20 2AM 0.524272 0.87013
21 6V0 0.515625 0.924051
22 NMN AMP PO4 0.507463 0.875
23 NAI 0.503876 0.911392
24 7L1 0.503546 0.802198
25 NA0 0.503546 0.910256
26 NAP 0.5 0.922078
27 A2D 0.5 0.921053
28 ADJ 0.496241 0.902439
29 NAX 0.492308 0.878049
30 TAP 0.485915 0.864198
31 AP0 0.484848 0.876543
32 HQG 0.478992 0.909091
33 AGS 0.478261 0.875
34 BA3 0.477477 0.921053
35 CO7 0.47651 0.831461
36 HEJ 0.473684 0.921053
37 ATP 0.473684 0.921053
38 B4P 0.473214 0.921053
39 ADP 0.473214 0.921053
40 AP5 0.473214 0.921053
41 OAD 0.471545 0.897436
42 ACQ 0.470085 0.897436
43 AQP 0.469565 0.921053
44 AR6 0.469565 0.896104
45 2A5 0.469565 0.873418
46 APR 0.469565 0.896104
47 5FA 0.469565 0.921053
48 AN2 0.469027 0.909091
49 80F 0.467626 0.847059
50 ADQ 0.467213 0.897436
51 PAP 0.465517 0.907895
52 3OD 0.464 0.897436
53 ACP 0.46087 0.897436
54 9X8 0.459677 0.851852
55 PO4 PO4 A A A A PO4 0.459677 0.857143
56 6YZ 0.458333 0.897436
57 V3L 0.457627 0.896104
58 AT4 0.45614 0.886076
59 A3R 0.455285 0.8875
60 OVE 0.454545 0.8375
61 NDP DTT 0.453333 0.825581
62 AD9 0.452991 0.897436
63 M33 0.452174 0.884615
64 CA0 0.452174 0.897436
65 JNT 0.451613 0.897436
66 KG4 0.448276 0.897436
67 ENP 0.448 0.85
68 A1R 0.443548 0.8875
69 EAD 0.442177 0.878049
70 KMQ 0.44186 0.886076
71 5AL 0.441667 0.884615
72 4TC 0.441176 0.9
73 48N 0.440298 0.853659
74 7D4 0.439655 0.8375
75 A3P 0.438596 0.894737
76 UP5 0.437037 0.923077
77 SRP 0.434426 0.8625
78 8LH 0.434426 0.8625
79 OMR 0.433824 0.835294
80 ANP 0.433333 0.897436
81 AMP 0.432432 0.894737
82 A 0.432432 0.894737
83 APC 0.432203 0.886076
84 4AD 0.432 0.875
85 7D3 0.429825 0.8375
86 8LE 0.429752 0.851852
87 PPS 0.429752 0.811765
88 BIS 0.429688 0.864198
89 AFH 0.428571 0.843373
90 00A 0.428571 0.864198
91 QA7 0.427419 0.851852
92 8LQ 0.427419 0.8625
93 ADX 0.42735 0.811765
94 ATF 0.42623 0.886076
95 8QN 0.424 0.884615
96 50T 0.423729 0.884615
97 N01 0.423611 0.884615
98 3AM 0.423423 0.857143
99 PR8 0.421875 0.855422
100 P1H 0.421053 0.857143
101 PAJ 0.420635 0.843373
102 AMO 0.420635 0.886076
103 UPA 0.42029 0.911392
104 PRX 0.420168 0.85
105 ME8 0.418605 0.823529
106 PTJ 0.418605 0.853659
107 CNA 0.41844 0.910256
108 AHX 0.417323 0.853659
109 DND 0.416058 0.910256
110 AMP MG 0.415929 0.857143
111 F2R 0.415493 0.847059
112 DQV 0.414815 0.934211
113 OOB 0.412698 0.909091
114 9SN 0.412214 0.853659
115 NDO 0.412162 0.897436
116 DCA 0.410959 0.829545
117 ETB 0.410959 0.818182
118 LAD 0.410853 0.843373
119 WAQ 0.410853 0.864198
120 3AT 0.409836 0.896104
121 DTP 0.409836 0.860759
122 TAT 0.409836 0.886076
123 T99 0.409836 0.886076
124 B5M 0.409091 0.875
125 ABM 0.408696 0.848101
126 45A 0.408696 0.848101
127 NB8 0.407692 0.853659
128 TXA 0.407692 0.886076
129 1ZZ 0.407692 0.823529
130 DLL 0.40625 0.909091
131 0T1 0.405405 0.829545
132 7D5 0.405405 0.8125
133 COA 0.405405 0.829545
134 SRA 0.403509 0.85
135 AV2 0.403226 0.848101
136 3UK 0.403101 0.897436
137 COD 0.402778 0.818182
138 A12 0.401709 0.886076
139 AP2 0.401709 0.886076
140 OZV 0.401575 0.896104
141 5SV 0.401575 0.809524
142 LAQ 0.40146 0.823529
143 T5A 0.401408 0.869048
144 139 0.401408 0.901235
145 62F 0.401235 0.86747
146 CUU 0.4 0.896104
147 DAT 0.4 0.860759
148 B5V 0.4 0.886076
149 L3W 0.4 0.910256
150 G3A 0.4 0.9
Ligand no: 2; Ligand: 9X5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9X5 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TXP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAD 0.8813
Ligand no: 2; Ligand: 9X5; Similar ligands found: 155
No: Ligand Similarity coefficient
1 5VJ 0.9478
2 49N 0.9415
3 SR4 0.9311
4 49O 0.9275
5 TVP 0.9261
6 60Q 0.9183
7 LT8 0.9167
8 1WC 0.9149
9 30G 0.9143
10 OBP 0.9141
11 F69 0.9118
12 61O 0.9099
13 7FF 0.9075
14 Z5P 0.9064
15 XQK 0.9046
16 CH9 0.9025
17 A9O 0.8996
18 L13 0.8996
19 1Z8 0.8959
20 MPK 0.8953
21 6XI 0.8946
22 WOE 0.8945
23 BPS 0.8940
24 K3Y 0.8940
25 LDR 0.8938
26 2D3 0.8933
27 1XA 0.8930
28 9AP 0.8923
29 TSR 0.8904
30 6J9 0.8901
31 9UG 0.8886
32 TQU 0.8886
33 VYM 0.8877
34 1FF 0.8873
35 B2Y 0.8862
36 M5H 0.8860
37 JRB 0.8860
38 MOK 0.8856
39 54X 0.8854
40 6W6 0.8847
41 A1Y 0.8846
42 4KL 0.8845
43 PEY 0.8844
44 KDO 0.8840
45 BCK 0.8821
46 IOS 0.8818
47 NLA 0.8815
48 AP4 0.8815
49 TT4 0.8814
50 52C 0.8798
51 89J 0.8788
52 ONR 0.8782
53 QMS 0.8780
54 3B4 0.8779
55 FXH 0.8776
56 9UL 0.8773
57 2J9 0.8772
58 DTR 0.8768
59 NVU 0.8767
60 790 0.8765
61 5NS 0.8765
62 8VE 0.8762
63 DNA 0.8760
64 CKA 0.8759
65 M3Q 0.8758
66 8MO 0.8758
67 JR2 0.8753
68 KYA 0.8739
69 582 0.8736
70 W8G 0.8733
71 22L 0.8733
72 4OG 0.8730
73 ZME 0.8729
74 A9P 0.8729
75 DRG 0.8722
76 8VN 0.8722
77 HBO 0.8722
78 BQ5 0.8721
79 X8D 0.8720
80 N2Z 0.8714
81 J9Q 0.8714
82 THA 0.8712
83 5PX 0.8710
84 6VD 0.8705
85 H5B 0.8705
86 B4O 0.8703
87 AM1 0.8703
88 LZ2 0.8700
89 EYA 0.8700
90 878 0.8699
91 0F9 0.8697
92 774 0.8696
93 Q71 0.8696
94 HA7 0.8694
95 5OF 0.8694
96 0GY 0.8693
97 ITW 0.8692
98 BPY 0.8690
99 46P 0.8689
100 HA5 0.8681
101 MNP 0.8680
102 4ME 0.8678
103 DNC 0.8678
104 43U 0.8675
105 BA5 0.8672
106 3Y7 0.8669
107 7ZE 0.8663
108 AA 0.8657
109 EYM 0.8654
110 6BL 0.8654
111 25O 0.8653
112 3E2 0.8650
113 67X 0.8647
114 2LY 0.8647
115 S2T 0.8641
116 GIM 0.8637
117 2ZQ 0.8635
118 GVG 0.8635
119 39U 0.8634
120 6HX 0.8633
121 8WZ 0.8633
122 2F6 0.8630
123 GTC 0.8629
124 PX7 0.8626
125 B23 0.8624
126 WSD 0.8622
127 5WY 0.8617
128 JF6 0.8615
129 OMD 0.8614
130 3YQ 0.8613
131 IBC 0.8611
132 LL1 0.8610
133 B2T 0.8608
134 QQQ 0.8608
135 NDH 0.8601
136 HLD 0.8600
137 NGA 0.8598
138 PHE 0.8595
139 23J 0.8592
140 ANF 0.8592
141 0JD 0.8590
142 ZON 0.8586
143 DBQ 0.8586
144 K2P 0.8574
145 329 0.8570
146 692 0.8568
147 4TU 0.8557
148 IBM 0.8553
149 BK9 0.8546
150 GN6 0.8545
151 AIN 0.8541
152 7M6 0.8540
153 6DP 0.8537
154 SRO 0.8514
155 MIG 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OJL; Ligand: 9X5; 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: 5ojl.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5OJL; Ligand: 9X5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ojl.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5OJL; Ligand: TXP; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 5ojl.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1WP4 NDP 17.9931
2 1WP4 NDP 17.9931
3 1WP4 NDP 17.9931
4 1WP4 NDP 17.9931
Pocket No.: 4; Query (leader) PDB : 5OJL; Ligand: TXP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ojl.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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