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Receptor
PDB id Resolution Class Description Source Keywords
3JQM 2.5 Å NON-ENZYME: OTHER BINDING OF 5'-GTP TO MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEI FROM THERMUS THEROMOPHILUS HB8 THERMUS THERMOPHILUS MOAC MOLYBDENUM COFACTOR (MOCO) MOCO BIOSYNTHESIS STRUCTUGENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL ANFUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI BIOSYNTHETIC PROTEIN MOLYBDENUM COFACTORBIOSYNTHESIS
Ref.: STRUCTURES OF APO AND GTP-BOUND MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN MOAC FROM THERMUS THERMOPHILUS ACTA CRYSTALLOGR.,SECT.D V. 66 821 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:162;
A:163;
B:160;
B:161;
B:162;
C:161;
D:160;
D:161;
F:161;
F:162;
G:160;
G:161;
G:162;
G:163;
H:161;
H:162;
I:160;
I:161;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FLC A:159;
B:159;
C:159;
D:159;
E:159;
F:159;
G:159;
H:159;
I:159;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
189.1 C6 H5 O7 C(C(=...
GOL A:160;
A:161;
C:160;
F:160;
H:160;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GTP A:158;
B:158;
C:158;
D:158;
E:158;
F:158;
G:158;
H:158;
I:158;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Kd = 44.4 uM
523.18 C10 H16 N5 O14 P3 c1nc2...
PEG A:164;
A:165;
B:163;
C:162;
E:160;
F:163;
H:163;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JQM 2.5 Å NON-ENZYME: OTHER BINDING OF 5'-GTP TO MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEI FROM THERMUS THEROMOPHILUS HB8 THERMUS THERMOPHILUS MOAC MOLYBDENUM COFACTOR (MOCO) MOCO BIOSYNTHESIS STRUCTUGENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL ANFUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI BIOSYNTHETIC PROTEIN MOLYBDENUM COFACTORBIOSYNTHESIS
Ref.: STRUCTURES OF APO AND GTP-BOUND MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN MOAC FROM THERMUS THERMOPHILUS ACTA CRYSTALLOGR.,SECT.D V. 66 821 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3JQM Kd = 44.4 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3JQM Kd = 44.4 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4PYA - 2X3 C10 H16 N5 O14 P3 C(C1C2(C(C....
2 3JQM Kd = 44.4 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTP; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 GTP 1 1
2 GP3 0.921053 0.973684
3 GDP 0.909091 1
4 GSP 0.853659 0.948718
5 GNH 0.82716 0.986667
6 G1R 0.819277 0.986667
7 GAV 0.811765 0.961039
8 9GM 0.809524 0.973684
9 GNP 0.809524 0.973684
10 GCP 0.797619 0.973684
11 5GP 0.797468 0.986486
12 G 0.797468 0.986486
13 GMV 0.764706 0.973684
14 G2R 0.764045 0.961039
15 G5P 0.755319 0.973684
16 GTG 0.752688 0.936709
17 G2P 0.747126 0.961039
18 G3A 0.744681 0.973684
19 GDD 0.741935 0.961039
20 GDC 0.741935 0.961039
21 GKE 0.741935 0.961039
22 0O2 0.736264 0.986486
23 GP2 0.729412 0.961039
24 6CK 0.726316 0.936709
25 Y9Z 0.723404 0.902439
26 GPG 0.717391 0.961039
27 GFB 0.715789 0.961039
28 GDR 0.715789 0.961039
29 GPD 0.704082 0.925
30 GKD 0.693878 0.961039
31 JB2 0.693878 0.961039
32 GDX 0.686869 0.973684
33 ALF 5GP 0.685393 0.888889
34 GH3 0.681319 0.973333
35 YGP 0.677083 0.901235
36 G3D 0.67033 0.986486
37 GDP AF3 0.659574 0.888889
38 ALF GDP 0.659574 0.888889
39 GDP ALF 0.659574 0.888889
40 DGT 0.659341 0.923077
41 GMP 0.658228 0.88
42 G4P 0.655914 0.986486
43 JB3 0.653846 0.948718
44 NGD 0.647619 0.961039
45 CAG 0.642202 0.880952
46 2MD 0.62963 0.891566
47 MGP 0.619565 0.961039
48 U2G 0.616822 0.936709
49 6G0 0.612903 0.961039
50 MGD 0.612613 0.891566
51 TPG 0.608696 0.840909
52 CG2 0.605505 0.936709
53 GDP 7MG 0.601942 0.911392
54 FEG 0.601852 0.879518
55 G G 0.598039 0.948052
56 ZGP 0.59633 0.869048
57 PGD 0.591304 0.925
58 MD1 0.591304 0.891566
59 3GP 0.590909 0.946667
60 GPX 0.581633 0.946667
61 DGI 0.580645 0.923077
62 IDP 0.576087 0.972973
63 DBG 0.567797 0.948718
64 2GP 0.555556 0.96
65 FE9 0.555556 0.776596
66 G4M 0.547619 0.880952
67 BGO 0.544643 0.924051
68 GCP G 0.543689 0.921053
69 ATP 0.537634 0.92
70 HEJ 0.537634 0.92
71 G1G 0.533898 0.925
72 AQP 0.531915 0.92
73 5FA 0.531915 0.92
74 A G 0.525862 0.935065
75 G A A A 0.525862 0.923077
76 U A G G 0.521368 0.935065
77 HFD 0.520833 0.873418
78 R5I 0.520408 0.946667
79 R7I 0.520408 0.946667
80 01G 0.518868 0.902439
81 P2G 0.510638 0.883117
82 ITT 0.510638 0.868421
83 AKW 0.504348 0.890244
84 GGM 0.504274 0.901235
85 G1R G1R 0.504065 0.924051
86 DGP 0.5 0.910256
87 PGD O 0.5 0.850575
88 MGO 0.5 0.864198
89 DG 0.5 0.910256
90 P1G 0.5 0.871795
91 GTA 0.495495 0.936709
92 PRT 0.490741 0.959459
93 B4P 0.489362 0.894737
94 AP5 0.489362 0.894737
95 IMP 0.489362 0.959459
96 G U 0.487179 0.9
97 7DT 0.484536 0.906667
98 GPC 0.479339 0.879518
99 G C 0.478992 0.9
100 BA3 0.478723 0.894737
101 ADP 0.473684 0.92
102 G2Q 0.471698 0.961039
103 6YZ 0.470588 0.896104
104 G7M 0.46875 0.948052
105 C1Z 0.462963 0.986486
106 25L 0.458716 0.907895
107 A2D 0.457447 0.894737
108 RGT 0.45045 0.909091
109 AGS 0.45 0.873418
110 SAP 0.45 0.873418
111 SGP 0.44898 0.82716
112 A4P 0.445378 0.869048
113 G G G RPC 0.442623 0.875
114 ANP 0.441176 0.896104
115 ACQ 0.441176 0.896104
116 8GT 0.441176 0.875
117 APC G U 0.44 0.886076
118 AT4 0.438776 0.884615
119 G U34 0.438017 0.888889
120 6AD 0.436893 0.841463
121 G G G C 0.433071 0.9125
122 UP5 0.432203 0.873418
123 PCG 0.431373 0.933333
124 C2E 0.431373 0.921053
125 35G 0.431373 0.933333
126 A G C C 0.429688 0.911392
127 T99 0.427184 0.884615
128 5GP 5GP 0.427184 0.883117
129 TAT 0.427184 0.884615
130 AR6 0.425743 0.894737
131 APR 0.425743 0.894737
132 7DD 0.424242 0.906667
133 AN2 0.424242 0.907895
134 DG DG 0.423423 0.865854
135 AD9 0.421569 0.896104
136 M33 0.42 0.883117
137 7D4 0.42 0.835443
138 UCG 0.419847 0.911392
139 HDV 0.419048 0.825
140 H6Y 0.419048 0.946667
141 G C C C 0.416667 0.924051
142 ACP 0.415842 0.896104
143 T5A 0.414634 0.802326
144 A1R 0.412844 0.839506
145 ADQ 0.412844 0.871795
146 MGQ 0.412844 0.935897
147 A3R 0.412844 0.839506
148 MGT 0.411215 0.823529
149 A G U 0.410072 0.888889
150 93A 0.41 0.833333
151 A22 0.407407 0.907895
152 CA0 0.405941 0.896104
153 ATF 0.40566 0.884615
154 AGO 0.404762 0.888889
155 MGV 0.401786 0.890244
156 CGP 0.4 0.86747
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: 37
This union binding pocket(no: 1) in the query (biounit: 3jqm.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1HSK FAD 1.91083
2 4EPM AMP 1.91083
3 3IPQ 965 2.54777
4 4GN8 ASO 2.54777
5 5THQ NDP 3.18471
6 1RPN NDP 3.18471
7 2NXW TPP 3.82166
8 2XZ9 PYR 4.4586
9 1SR7 MOF 4.4586
10 5WUW NAP 4.4586
11 5UQW GDP 4.7619
12 1RM0 D6P 5.09554
13 4KQI RBZ 5.09554
14 4KQI NIO 5.09554
15 5ECP ATP 5.09554
16 5VN0 NAI 5.09554
17 4HWS 1B3 5.73248
18 3KFC 61X 5.73248
19 4DK7 0KS 5.73248
20 1MO9 KPC 6.36943
21 2NPX NAD 7.00637
22 5J5Z FAD 7.00637
23 5FBN 5WF 7.00637
24 5TIV A3P 7.00637
25 3OID NDP 7.64331
26 3QWI NAP 7.64331
27 3FAL LO2 8.9172
28 5OJ7 AR6 10.828
29 5NUE NAD 12.1019
30 5A1T NAI 12.7389
31 5M45 AMP 15.9236
32 3CLH NAD 17.8344
33 4UP3 FAD 19.7452
34 2WPF FAD 21.0191
35 2WPF WPF 21.0191
36 1E1M FAD 26.1146
37 1E1M NAP 26.1146
Pocket No.: 2; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 3jqm.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4LAE 1VM None
2 4LAE NAP None
3 3OVR 5SP 1.27389
4 3KV8 FAH 2.15827
5 1JA9 NDP 2.54777
6 3A06 NDP 4.4586
7 1H0H MGD 5.73248
8 1H5Q NAP 5.73248
9 1G0N PHH 6.36943
10 1G0N NDP 6.36943
11 4ELG 52I 7.00637
12 5Z2L NDP 7.64331
13 3KU0 ADE 7.64331
14 4B1V LAB 8.28025
15 1YKD CMP 8.9172
16 2RAB NAD 9.55414
17 6H3O FAD 9.55414
18 5G3L SIA 11.1111
19 5G3L SIA GAL 11.1111
Pocket No.: 3; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: 13
This union binding pocket(no: 3) in the query (biounit: 3jqm.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3W6G FLC None
2 4QC6 30N None
3 2R40 20E 1.27389
4 3LN0 52B 2.54777
5 3GD4 NAD 5.73248
6 1CT9 GLN 8.28025
7 5HCV 60R 8.28025
8 4YDD MGD 8.9172
9 4YDD MD1 8.9172
10 6ALW BMJ 8.9172
11 6CUZ FEV 8.9172
12 4XVX P6G FDA 10.1911
13 4XVX P33 FDA 10.1911
Pocket No.: 4; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: 35
This union binding pocket(no: 4) in the query (biounit: 3jqm.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1NHZ 486 None
2 5A89 FMN None
3 5A89 ADP None
4 1XAP TTB 2.54777
5 5GUD NDP 3.18471
6 5GUD 2IT 3.18471
7 3W8X FAD 3.18471
8 3W8X FTK 3.18471
9 5U8U FAD 4.4586
10 4EMI NAD 4.4586
11 4KP7 NAP 5.73248
12 4KP7 1UQ 5.73248
13 5XWC NAP 5.73248
14 5XWC 8GL 5.73248
15 5XWC 2IT 5.73248
16 3L0E G58 5.73248
17 4URF NAD 5.73248
18 4OIV XX9 6.36943
19 1T7Q 152 6.36943
20 1T7Q COA 6.36943
21 1FFU FAD 6.36943
22 6F6J CUW 8.9172
23 6F6J SIN 8.9172
24 6AMI TRP 8.9172
25 6ALW BNV 8.9172
26 6BVJ EAS 8.9172
27 4D7E FAD 9.55414
28 4JX1 CAM 9.73451
29 1IWE IMP 10.1911
30 4UTG ANP 10.828
31 2WPB ZZI 11.465
32 1GET NAP 12.1019
33 4YRY FAD 12.7389
34 2A92 NAI 13.3758
35 1N62 FAD 19.7452
Pocket No.: 5; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: 16
This union binding pocket(no: 5) in the query (biounit: 3jqm.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3VRV YSD None
2 1V35 NAI None
3 3U4C NDP 1.91083
4 4ZFL 4NK 3.18471
5 5XJ7 87O 4.4586
6 4NES UD1 4.4586
7 1YB5 NAP 5.09554
8 3WQQ IB3 5.73248
9 3WQQ NDP 5.73248
10 4Q9N NAI 5.73248
11 1MO9 FAD 6.36943
12 6CI9 NAP 6.36943
13 4EDF UPG 8.28025
14 6BVM EBV 8.9172
15 3D04 SAK 9.55414
16 5ODQ FAD 14.6497
Pocket No.: 6; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: 10
This union binding pocket(no: 6) in the query (biounit: 3jqm.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5ARK UMP None
2 6HOY TSN 1.91083
3 4B4D FAD 1.91083
4 4RSL FAD 3.18471
5 4PLT OXM 4.83384
6 4M8X KGQ 7.07071
7 5YU3 NAD 7.64331
8 5YU3 PRO 7.64331
9 2DSA GSH 10.1911
10 1GG6 APL 10.3093
Pocket No.: 7; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: 22
This union binding pocket(no: 7) in the query (biounit: 3jqm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5LJ0 6XX None
2 3MAX LLX 1.91083
3 5I0H ADP BEF 3.18471
4 1UNB AKG 3.18471
5 5OOH 9ZZ 3.82166
6 5OOH NAP 3.82166
7 4E2J MOF 3.82166
8 2VAR KDF 3.82166
9 2VAR KDG 3.82166
10 3NUG NAD 3.82166
11 4ONA UW1 4.4586
12 3G5N PB2 7.64331
13 2F59 INI 8.28025
14 2FHK MFN 8.28025
15 5X68 FAD 8.9172
16 5W7D MYR 10.1911
17 3NJ4 NAD 10.828
18 4KCF FMN 12.7389
19 1OFD FMN 14.0127
20 1OFD AKG 14.0127
21 5HM3 649 15.2866
22 1GEG NAD 15.9236
Pocket No.: 8; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3jqm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: 15
This union binding pocket(no: 9) in the query (biounit: 3jqm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2QES ADE None
2 6FYL 3NG 1.91083
3 4YNU FAD 3.18471
4 2I0G I0G 3.82166
5 2NYA MGD 3.82166
6 2PHN GDP 3.82166
7 4U03 TLL 5.09554
8 2WW2 SWA 5.73248
9 3SJU NDP 5.73248
10 2ZKJ ADP 8.9172
11 6AM8 PLT 8.9172
12 1RM6 FAD 10.828
13 3WDM ADN 10.828
14 5MWY YNU 12.1019
15 4XTX 590 21.6561
Pocket No.: 10; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3jqm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3jqm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3JQM; Ligand: GTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3jqm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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