Receptor
PDB id Resolution Class Description Source Keywords
1FFU 2.35 Å EC: 3.-.-.- CARBON MONOXIDE DEHYDROGENASE FROM HYDROGENOPHAGA PSEUDOFLAVA WHICH LACKS THE MO-PYRANOPTERIN MOIETY OF THE M OLYBDENUM COFACTOR HYDROGENOPHAGA PSEUDOFLAVA HYDROLASE DEHYDROGENASE
Ref.: THE EFFECT OF INTRACELLULAR MOLYBDENUM IN HYDROGENOPHAGA PSEUDOFLAVA ON THE CRYSTALLOGRAPHIC STRUCTURE OF THE SELENO-MOLYBDO-IRON-SULFUR FLAVOENZYME CARBON MONOXIDE DEHYDROGENASE. J.MOL.BIOL. V. 301 1221 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CDP B:1920;
E:1921;
Valid;
Valid;
none;
none;
submit data
403.176 C9 H15 N3 O11 P2 C1=CN...
FAD C:1930;
F:1931;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FES A:1907;
A:1908;
D:1909;
D:1910;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FFU 2.35 Å EC: 3.-.-.- CARBON MONOXIDE DEHYDROGENASE FROM HYDROGENOPHAGA PSEUDOFLAVA WHICH LACKS THE MO-PYRANOPTERIN MOIETY OF THE M OLYBDENUM COFACTOR HYDROGENOPHAGA PSEUDOFLAVA HYDROLASE DEHYDROGENASE
Ref.: THE EFFECT OF INTRACELLULAR MOLYBDENUM IN HYDROGENOPHAGA PSEUDOFLAVA ON THE CRYSTALLOGRAPHIC STRUCTURE OF THE SELENO-MOLYBDO-IRON-SULFUR FLAVOENZYME CARBON MONOXIDE DEHYDROGENASE. J.MOL.BIOL. V. 301 1221 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 1FFV - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 1FFU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 1FFV - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 1FFU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1N61 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1N5W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1ZXI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1N62 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1N63 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1N60 - MCN C19 H22 N8 O13 P2 S2 C1=CN(C(=O....
7 1FFV - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 1FFU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CDP; Similar ligands found: 89
No: Ligand ECFP6 Tc MDL keys Tc
1 CDP 1 1
2 CTP 0.895522 1
3 C5P 0.787879 0.985507
4 CAR 0.787879 0.985507
5 C 0.787879 0.985507
6 7XL 0.77027 0.944444
7 C2G 0.74026 0.957747
8 CDC 0.725 0.82716
9 CDP MG 0.712329 0.90411
10 C5G 0.707317 0.944444
11 CDM 0.695122 0.894737
12 CXY 0.678571 0.944444
13 CTN 0.636364 0.857143
14 AR3 0.636364 0.857143
15 1AA 0.619565 0.906667
16 C C 0.607143 0.929577
17 UDP 0.605263 0.942029
18 I5A 0.602941 0.816901
19 YYY 0.582278 0.90411
20 GCQ 0.560976 0.90411
21 C3P 0.56 0.942857
22 MCN 0.557692 0.819277
23 PMT 0.554455 0.85
24 91P 0.553398 0.851852
25 UTP 0.54321 0.942029
26 2AA 0.542857 0.693878
27 16B 0.538462 0.917808
28 CSV 0.536842 0.905405
29 CSQ 0.536842 0.905405
30 DCP 0.535714 0.90411
31 C2P 0.519481 0.957143
32 PCD 0.517857 0.781609
33 FN5 0.509434 0.871795
34 GPC 0.509091 0.819277
35 CSF 0.504587 0.871795
36 DKZ 0.5 0.746667
37 UNP 0.488372 0.915493
38 TKW 0.4875 0.971429
39 G C 0.481818 0.8375
40 5GW 0.477778 0.890411
41 5HM 0.47561 0.958333
42 DC 0.463415 0.890411
43 DCM 0.463415 0.890411
44 U A C C 0.452174 0.846154
45 UPP 0.451613 0.888889
46 UDH 0.451613 0.844156
47 G8D 0.450549 0.907895
48 U5P 0.45 0.927536
49 C5P SIA 0.447368 0.893333
50 UPG 0.446809 0.888889
51 GUD 0.446809 0.888889
52 GDU 0.446809 0.888889
53 660 0.446809 0.876712
54 URM 0.446809 0.876712
55 UFM 0.446809 0.888889
56 8OD 0.445652 0.855263
57 G G G C 0.444444 0.85
58 UPU 0.444444 0.887324
59 4GW 0.443299 0.866667
60 A G C C 0.440678 0.848101
61 DOC 0.439024 0.890411
62 M7G 0.43617 0.829268
63 U2F 0.43299 0.842105
64 UFG 0.43299 0.842105
65 UPF 0.43299 0.842105
66 2KH 0.431818 0.915493
67 G C C C 0.42623 0.860759
68 CG2 0.421053 0.873418
69 A U C C 0.420635 0.835443
70 G3N 0.42 0.890411
71 UDP UDP 0.418605 0.885714
72 UDX 0.418367 0.888889
73 UAD 0.418367 0.888889
74 44P 0.416667 0.902778
75 3UC 0.415842 0.842105
76 M7M 0.412371 0.797619
77 8GT 0.410526 0.907895
78 V12 0.41 0.75
79 UGB 0.41 0.901408
80 USQ 0.41 0.780488
81 UGA 0.41 0.901408
82 DCP MG 0.408602 0.818182
83 UP5 0.405405 0.857143
84 GEO 0.405063 0.783784
85 CH 0.404762 0.942857
86 UDM 0.403846 0.864865
87 H6Y 0.402062 0.855263
88 NVG 0.401961 0.731707
89 CTP C C C C 0.4 0.915493
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FFU; Ligand: FAD; Similar sites found: 82
This union binding pocket(no: 1) in the query (biounit: 1ffu.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G6H ADP 0.04581 0.40293 3.11284
2 3B9Q MLI 0.01009 0.42513 3.64238
3 4WZ6 ATP 0.03875 0.41261 3.7931
4 2GQT FAD 0.00003085 0.48413 4.10448
5 1DLL LAT 0.02451 0.42225 4.7619
6 5N53 8NB 0.02016 0.42741 4.90798
7 1U59 STU 0.006835 0.4268 4.90798
8 2PZI AXX 0.01498 0.4211 4.90798
9 2JKY 5GP 0.01917 0.41211 5.16432
10 3W54 RNB 0.02831 0.40369 5.16717
11 2UUU FAD 0.00002911 0.4861 5.52147
12 2UUU PL3 0.00002911 0.4861 5.52147
13 2I0K FAD 0.0002006 0.43999 5.52147
14 1E8G FCR 0.00009943 0.4286 5.57491
15 1E8G FAD 0.0001099 0.42465 5.57491
16 1G8S MET 0.01621 0.4362 5.65217
17 1GOJ ADP 0.04927 0.40225 5.91549
18 1XTT U5P 0.02391 0.40409 6.01852
19 5MRH Q9Z 0.02544 0.41689 6.13497
20 3B6C SDN 0.03233 0.41531 6.13497
21 2VZ6 FEF 0.0213 0.41335 6.13497
22 2DTJ THR 0.01973 0.41878 6.17978
23 3AB4 LYS 0.028 0.4073 6.27178
24 3AB4 THR 0.04458 0.40383 6.27178
25 2MBR FAD 0.0002103 0.45589 6.74847
26 2MBR EPU 0.0003634 0.4461 6.74847
27 3KU0 ADE 0.02839 0.42032 6.74847
28 2J5V PCA 0.02567 0.40832 6.74847
29 4RHY 3QG 0.01764 0.4013 6.96517
30 1Q8Q MAN MMA 0.01641 0.42999 7.14286
31 1Q8S MAN MMA 0.01716 0.42877 7.14286
32 2GND MAN MMA 0.01838 0.42873 7.14286
33 2PHR MAN MAN 0.02137 0.42516 7.14286
34 2PHW MAN MAN 0.02233 0.42411 7.14286
35 2PHT MAN MAN MAN BMA MAN 0.03241 0.40755 7.14286
36 2PHW MAN MAN MAN BMA MAN MAN MAN 0.03862 0.40356 7.14286
37 1HGX 5GP 0.001559 0.48106 7.65027
38 3W8X FAD 0.001747 0.41264 7.69231
39 4JB1 NAP 0.00001671 0.48962 7.97546
40 4JB1 FAD 0.0000185 0.48912 7.97546
41 1F0X FAD 0.0000121 0.47061 7.97546
42 2Q4W FAD 0.0002099 0.4311 7.97546
43 3IP8 B85 0.002149 0.46851 8.06452
44 1D1Q 4NP 0.04095 0.41107 8.07453
45 5DA3 58V 0.008001 0.43908 8.67924
46 3MBI HSX 0.005055 0.4541 8.7108
47 1VBO MAN 0.02065 0.41934 8.72483
48 4AU8 Z3R 0.04395 0.40062 8.78378
49 4GV8 DUP 0.01793 0.41017 8.87574
50 1HSK FAD 0.00001629 0.47897 9.05923
51 3PDT ADP 0.01688 0.41485 9.20245
52 1RN8 DUP 0.01811 0.41692 9.21053
53 1V0O INR 0.02236 0.40239 9.40767
54 1U5R ATP 0.02471 0.40339 9.48276
55 3TY3 GGG 0.03966 0.41003 9.7561
56 1PZM 5GP 0.002816 0.46752 9.81595
57 4JLS 3ZE 0.00283 0.47504 9.86842
58 4O48 ASP 0.04185 0.40766 10.1045
59 4P83 U5P 0.0007691 0.49148 10.4396
60 4Y8D 49J 0.006317 0.45393 10.7143
61 4PPF FLC 0.0241 0.4217 10.8014
62 1DQN IMU 0.01303 0.43235 10.8696
63 1MZV AMP 0.0006226 0.4962 11.0638
64 2Y7P SAL 0.01829 0.42884 11.9266
65 3F81 STT 0.01022 0.42851 12.2699
66 3LRE ADP 0.03437 0.41423 12.2699
67 5JSQ 6MS 0.004225 0.44884 12.5
68 2WQN ADP 0.03449 0.40268 12.5436
69 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 0.01726 0.40173 12.6582
70 2DVZ GLU 0.02731 0.41143 12.7389
71 5AE2 FYC 0.00002949 0.49929 12.8834
72 5AE2 FAD 0.00002949 0.49929 12.8834
73 1LNX URI 0.03368 0.41423 16.0494
74 2W58 ADP 0.03539 0.41066 16.8317
75 3P48 DUP 0.01729 0.41794 19.7279
76 1SW0 PGA 0.02584 0.40907 20.8589
77 1T9D P22 0.04046 0.40995 23.3129
78 4BCN T9N 0.02665 0.405 25.4355
79 1WUW TSU 0.03919 0.40417 26.6667
80 4P8K 38C 0.00005092 0.47399 28.2209
81 4P8K FAD 0.00005092 0.41153 28.2209
82 4AUT FAD 0.00001172 0.48363 28.8344
Pocket No.: 2; Query (leader) PDB : 1FFU; Ligand: CDP; Similar sites found: 43
This union binding pocket(no: 2) in the query (biounit: 1ffu.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G6H ADP 0.01958 0.43167 3.11284
2 2HZL PYR 0.0319 0.41988 3.48432
3 3B9Q MLI 0.01485 0.43749 3.64238
4 4NSQ COA 0.02605 0.40115 4.21053
5 4FE2 ADP 0.01992 0.41679 4.70588
6 1DCP HBI 0.002883 0.4615 4.80769
7 4KCT PYR 0.009368 0.44201 4.90798
8 1CM0 COA 0.02223 0.41088 4.90798
9 4BGB ADP 0.03342 0.40876 5.22648
10 1IK4 PGH 0.008283 0.43619 5.26316
11 3GXO SAH 0.01707 0.41661 6.13497
12 2VZ6 FEF 0.02063 0.41601 6.13497
13 4L6H HCS 0.04328 0.41187 6.13497
14 3FIU POP 0.03606 0.41458 6.4257
15 3JUC PCA 0.02515 0.42375 6.53595
16 2ZL4 ALA ALA ALA ALA 0.0415 0.41247 6.74847
17 1FWY UD1 0.01971 0.40107 6.74847
18 5KQA GSH 0.04121 0.4157 6.81818
19 4UTU LRY 0.02649 0.40706 6.9869
20 2AUY NAG MAN MMA 0.02627 0.41065 7.14286
21 1LPD ADE 0.03209 0.40968 7.48031
22 4ZBY URA 0.02918 0.41143 7.73196
23 1WAP TRP 0.02223 0.41088 8
24 5GWE GWM 0.03417 0.41195 8.36237
25 3BD9 A3P 0.03594 0.40366 8.57143
26 4RJD TFP 0.03425 0.40806 9.09091
27 1O8B ABF 0.03684 0.41018 9.58904
28 3BF1 PAU 0.03803 0.40239 9.63855
29 4O48 ASP 0.04805 0.40845 10.1045
30 4PPF FLC 0.0236 0.43464 10.8014
31 2G50 PYR 0.005799 0.45896 11.0429
32 3R7F CP 0.02343 0.42678 11.6564
33 2AKO ADP 0.02341 0.40649 11.9522
34 2CBZ ATP 0.04062 0.41854 12.2363
35 2DVZ GLU 0.04105 0.40405 12.7389
36 4BG4 ARG 0.0043 0.46607 14.1104
37 3GJ7 GDP 0.04759 0.40065 15.3061
38 4BQS ADP 0.03148 0.41012 18.75
39 2YIP YIO 0.03428 0.40881 22.4638
40 4DFU QUE 0.01889 0.43006 23.913
41 3K5I ADP 0.01373 0.40829 23.9264
42 4BCN T9N 0.04104 0.40068 25.4355
43 1O9U ADZ 0.006054 0.44048 33.3333
Pocket No.: 3; Query (leader) PDB : 1FFU; Ligand: FAD; 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: 1ffu.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1FFU; Ligand: CDP; 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: 1ffu.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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