Receptor
PDB id Resolution Class Description Source Keywords
1T3Q 1.8 Å EC: 1.3.99.17 CRYSTAL STRUCTURE OF QUINOLINE 2-OXIDOREDUCTASE FROM PSEUDOM PUTIDA 86 PSEUDOMONAS PUTIDA QOR MOLYBDENUM MCD OXIDOREDUCTASE
Ref.: ACTIVE SITE GEOMETRY AND SUBSTRATE RECOGNITION OF T MOLYBDENUM HYDROXYLASE QUINOLINE 2-OXIDOREDUCTASE. STRUCTURE V. 12 1425 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
18563_18564_18565_18566_ B:4923;
Invalid;
none;
submit data n/a n/a n/a n/a
18716_18717_18718_18719_ E:4922;
Invalid;
none;
submit data n/a n/a n/a n/a
FAD C:4931;
F:4932;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FES A:4907;
A:4908;
D:4909;
D:4910;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GOL A:3909;
B:3902;
B:3906;
C:3907;
C:3908;
E:3901;
E:3904;
E:3905;
F:3903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MCN B:4921;
E:4920;
Valid;
Valid;
none;
none;
submit data
696.501 C19 H22 N8 O13 P2 S2 C1=CN...
SO4 B:3100;
B:3101;
B:3102;
B:3105;
E:3103;
E:3104;
E:3106;
E:3107;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1T3Q 1.8 Å EC: 1.3.99.17 CRYSTAL STRUCTURE OF QUINOLINE 2-OXIDOREDUCTASE FROM PSEUDOM PUTIDA 86 PSEUDOMONAS PUTIDA QOR MOLYBDENUM MCD OXIDOREDUCTASE
Ref.: ACTIVE SITE GEOMETRY AND SUBSTRATE RECOGNITION OF T MOLYBDENUM HYDROXYLASE QUINOLINE 2-OXIDOREDUCTASE. STRUCTURE V. 12 1425 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T3Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T3Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T3Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Ligand no: 2; Ligand: MCN; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 MCN 1 1
2 CDP 0.557692 0.819277
3 CTP 0.542056 0.819277
4 C2G 0.535714 0.809524
5 CDC 0.517241 0.712766
6 CDM 0.512821 0.764045
7 7XL 0.508929 0.8
8 C5G 0.508475 0.821429
9 PCD 0.496403 0.909091
10 CXY 0.491667 0.821429
11 CAR 0.485714 0.807229
12 C5P 0.485714 0.807229
13 C 0.485714 0.807229
14 1AA 0.484127 0.857143
15 CDP MG 0.481818 0.767442
16 C C 0.441667 0.807229
17 2AA 0.438849 0.737864
18 CSQ 0.426357 0.833333
19 CSV 0.426357 0.833333
20 91P 0.414286 0.873563
21 AR3 0.403846 0.722892
22 CTN 0.403846 0.722892
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1T3Q; Ligand: FAD; Similar sites found: 87
This union binding pocket(no: 1) in the query (biounit: 1t3q.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WNP 3RJ 0.01686 0.41951 2.78746
2 2YPI PGA 0.007949 0.44028 2.83401
3 5DMZ ADP 0.01118 0.41446 3.28767
4 4YMZ 13P 0.01686 0.42742 3.58566
5 4PPF FLC 0.02479 0.41741 4.7619
6 1SJN DUP 0.02419 0.40174 4.7619
7 4P8K 38C 0.00003117 0.42089 5.20833
8 4P8K FAD 0.00003117 0.42089 5.20833
9 1D1Q 4NP 0.03318 0.41585 5.20833
10 2Q4W FAD 0.0001277 0.43483 5.35714
11 5JZJ AN2 0.01613 0.41341 5.38721
12 3P48 DUP 0.007061 0.43867 5.44218
13 4JE5 PLP 0.02328 0.41603 5.55556
14 2R42 FPS 0.01713 0.40288 5.56962
15 3W8X FAD 0.00108 0.41794 5.90278
16 1HSK FAD 0.000006639 0.49444 5.95238
17 5N53 8NB 0.01921 0.42936 5.95238
18 5HTX ADP 0.03284 0.40822 5.95238
19 4AUT FAD 0.000005195 0.49268 6.25
20 2Y7P SAL 0.0408 0.4107 6.42202
21 5EYW PGA 0.01631 0.42819 6.4257
22 5E5U MLI 0.0003268 0.46318 6.43939
23 1G8S MET 0.01801 0.43457 6.54762
24 2PZI AXX 0.009576 0.43197 6.54762
25 2J5V PCA 0.02533 0.41166 6.54762
26 4Y8D 49J 0.007786 0.45006 6.59722
27 1PZM 5GP 0.003189 0.46579 6.63507
28 2DTJ THR 0.03491 0.40683 6.74157
29 1JI0 ATP 0.04285 0.40952 7.08333
30 5DA3 58V 0.007255 0.44234 7.14286
31 2I0K FAD 0.0002702 0.43665 7.14286
32 2HYR BGC GLC 0.03407 0.41161 7.37705
33 2NU5 NAG 0.04107 0.41134 7.37705
34 2VO4 4NM 0.02617 0.43572 7.7381
35 2HY0 306 0.0115 0.42795 7.7381
36 3KL3 GCU 0.03275 0.40407 7.7381
37 4GV8 DUP 0.02547 0.40373 7.7381
38 5CSS G3P 0.02955 0.41062 7.9646
39 3MBI HSX 0.01025 0.43892 7.98611
40 1T9D P22 0.04199 0.41001 8.12408
41 3UEC ALA ARG TPO LYS 0.02594 0.41961 8.21918
42 2MBR FAD 0.00009934 0.46526 8.23529
43 2MBR EPU 0.0002375 0.45037 8.23529
44 5M06 ADP 0.03072 0.40289 8.33333
45 1RN8 DUP 0.01423 0.42324 8.55263
46 3GQT UFO 0.02972 0.40695 8.92857
47 4XDA RIB 0.03783 0.40499 8.92857
48 4JB1 NAP 0.000007083 0.49987 9.70588
49 4JB1 FAD 0.000007634 0.49987 9.70588
50 4P83 U5P 0.002476 0.46648 9.89011
51 1W7J ADP BEF 0.02339 0.40244 9.93377
52 1ZN7 HSX 0.002687 0.46465 10
53 5H4I 7HQ 0.006914 0.44063 10.7143
54 3LRE ADP 0.03299 0.41635 10.7143
55 2VZ6 FEF 0.03234 0.40507 10.7143
56 5A2Z GTP 0.04456 0.40479 10.7143
57 1F0X FAD 0.00001056 0.47555 11.1111
58 1LNX URI 0.004333 0.4663 11.1111
59 1WUW TSU 0.01205 0.44195 11.1111
60 2GQT FAD 0.00000984 0.49923 11.194
61 3B9Q MLI 0.03483 0.41875 11.9048
62 5MRH Q9Z 0.02895 0.41487 12.5
63 5JSQ 6MS 0.01247 0.42615 12.963
64 5GVR LMR 0.007131 0.42786 13.2479
65 5TG5 JW8 0.02609 0.4226 13.8776
66 5KQG 6VX 0.04066 0.40334 14.6067
67 2UUU FAD 0.000007119 0.50547 14.881
68 2UUU PL3 0.000007119 0.50547 14.881
69 1DQN IMU 0.03313 0.41173 14.881
70 4BCN T9N 0.03281 0.40475 15
71 3SLS ANP 0.01472 0.40304 15.4762
72 1E8G FCR 0.0003085 0.41585 16.0714
73 1E8G FAD 0.0003086 0.41276 16.0714
74 4YMU ATP 0.03589 0.40986 16.3194
75 3F81 STT 0.005872 0.44185 17.4863
76 1VBO MAN 0.02814 0.41834 18.1208
77 2XN5 FUN 0.04449 0.40128 20
78 4RF7 ARG 0.007105 0.45181 20.8333
79 5L8L ADP 0.01155 0.43187 20.8333
80 5G1X ADP 0.02277 0.40611 20.8333
81 1HGX 5GP 0.002772 0.46901 23.2143
82 2QQC AG2 0.01551 0.43576 28.3019
83 1FIQ FAD 0.00000000007731 0.6439 47.0238
84 1V97 FAD 0.00000000001354 0.55958 47.0238
85 4YSW NAI 0.00000000003957 0.55407 47.0238
86 4YSW FAD 0.00000000004299 0.55323 47.0238
87 3NRZ FAD 0.0000000001858 0.65791 48.1707
Pocket No.: 2; Query (leader) PDB : 1T3Q; Ligand: MCN; Similar sites found: 51
This union binding pocket(no: 2) in the query (biounit: 1t3q.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LL5 IP8 0.02217 0.42485 2.81124
2 3OQJ 3CX 0.03605 0.41173 4.66926
3 4DFU QUE 0.02959 0.41642 4.7619
4 5N2D 8J8 0.007816 0.41955 4.86111
5 4PQG NAG 0.0304 0.41177 5.35714
6 5HWK BEZ 0.03841 0.40767 5.55556
7 5N2F 8HW 0.01027 0.40507 5.64516
8 1JJ7 ADP 0.04537 0.40213 5.76923
9 5W3Y ACO 0.04002 0.4076 5.96591
10 5E5U MLT 0.02857 0.44775 6.43939
11 2J5V PCA 0.00311 0.44106 6.54762
12 2DTJ THR 0.0252 0.41225 6.74157
13 1GOJ ADP 0.007158 0.45459 6.76056
14 4KJU 1RH 0.03221 0.41594 6.97674
15 3OBT SLB 0.02042 0.41378 7.14286
16 1X9I G6Q 0.02757 0.40664 7.14286
17 5WGG SAM 0.02539 0.40181 7.14286
18 1JXN MFU 0.04187 0.40903 7.43802
19 5CSS G3P 0.03761 0.40682 7.9646
20 1JGS SAL 0.04024 0.42515 7.97101
21 1J71 THR ILE THR SER 0.02507 0.42259 8.33333
22 4X7Q 3YR 0.02139 0.40228 8.33333
23 5LPG 71V 0.03272 0.41006 8.53659
24 1UI0 URA 0.003108 0.4629 9.26829
25 4V03 ADP 0.01758 0.41294 9.33852
26 1YTM ATP 0.01566 0.40261 9.72222
27 3BF1 ADP 0.01295 0.40067 10.4167
28 5JWI ARG GLU 0.02376 0.40011 10.7143
29 4AG5 ADP 0.02632 0.42119 11.1111
30 4BQS ADP 0.007174 0.44043 11.3095
31 5IKI A9H 0.01915 0.42243 11.3095
32 4BQS K2Q 0.04277 0.40383 11.3095
33 1UJP CIT 0.01869 0.40507 12.9151
34 5FS0 5JC 0.02975 0.41226 13.2701
35 2CI5 HCS 0.03545 0.41024 13.3803
36 4UP4 NDG 0.006662 0.45547 14.2857
37 1DCP HBI 0.006735 0.45171 14.4231
38 2XKO AKG 0.04246 0.40813 14.6067
39 1I7M CG 0.02335 0.41396 14.9254
40 2C5S AMP 0.04788 0.4012 15.4762
41 1WAP TRP 0.0193 0.41094 17.3333
42 2QLU ADE 0.01141 0.4366 18.4524
43 1WQ1 AF3 0.04581 0.4105 21.0843
44 5MWE TCE 0.04364 0.40717 25.7143
45 4RJD TFP 0.03278 0.41081 39.3939
46 1FIQ SAL 0.000000002838 0.59339 47.0238
47 1FIQ MTE 0.000000001183 0.59339 47.0238
48 1V97 MTE 0.00000001728 0.5392 47.0238
49 4YSW URC 0.02448 0.42459 47.0238
50 3NRZ MTE 0.000000000004358 0.83388 48.1707
51 3NRZ HPA 0.000000001964 0.64018 48.1707
Pocket No.: 3; Query (leader) PDB : 1T3Q; Ligand: MCN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1t3q.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1T3Q; Ligand: FAD; 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: 1t3q.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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