Receptor
PDB id Resolution Class Description Source Keywords
2FXV 2.05 Å EC: 2.4.2.22 BACILLUS SUBTILIS XANTHINE PHOSPHORIBOSYLTRANSFERASE IN COMP GUANOSINE 5'-MONOPHOSPHATE (GMP) BACILLUS SUBTILIS TYPE 1 PHOSPHORIBOSYLTRANSFERASE GMP COMPLEX TRANSFERASE
Ref.: THE EXTRAORDINARY SPECIFICITY OF XANTHINE PHOSPHORIBOSYLTRANSFERASE FROM BACILLUS SUBTILIS EL BY REACTION KINETICS, LIGAND BINDING, AND CRYSTALLO BIOCHEMISTRY V. 45 6615 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:200;
B:201;
Valid;
Valid;
none;
none;
Kd = 4.5 uM
363.221 C10 H14 N5 O8 P c1nc2...
GOL B:800;
Invalid;
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
2FXV 2.05 Å EC: 2.4.2.22 BACILLUS SUBTILIS XANTHINE PHOSPHORIBOSYLTRANSFERASE IN COMP GUANOSINE 5'-MONOPHOSPHATE (GMP) BACILLUS SUBTILIS TYPE 1 PHOSPHORIBOSYLTRANSFERASE GMP COMPLEX TRANSFERASE
Ref.: THE EXTRAORDINARY SPECIFICITY OF XANTHINE PHOSPHORIBOSYLTRANSFERASE FROM BACILLUS SUBTILIS EL BY REACTION KINETICS, LIGAND BINDING, AND CRYSTALLO BIOCHEMISTRY V. 45 6615 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1Y0B - G4P C10 H17 N5 O17 P4 c1nc2c(n1[....
2 2FXV Kd = 4.5 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1Y0B - G4P C10 H17 N5 O17 P4 c1nc2c(n1[....
2 2FXV Kd = 4.5 uM 5GP C10 H14 N5 O8 P 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 2 families.
1 1Y0B - G4P C10 H17 N5 O17 P4 c1nc2c(n1[....
2 2FXV Kd = 4.5 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GP; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 5GP 1 1
2 G 1 1
3 GDP 0.828947 0.986486
4 GP3 0.815789 0.960526
5 GP2 0.805195 0.948052
6 GTP 0.797468 0.986486
7 GNH 0.794872 0.973333
8 G2P 0.777778 0.948052
9 GMV 0.775 0.960526
10 GCP 0.765432 0.960526
11 G1R 0.765432 0.973333
12 GDP MG 0.7625 0.935065
13 GAV 0.759036 0.948052
14 GSP 0.756098 0.935897
15 GNP 0.756098 0.960526
16 GDP BEF 0.753086 0.911392
17 ALF 5GP 0.753086 0.9
18 GMP 0.732394 0.866667
19 GTP MG 0.72619 0.935065
20 BEF GDP 0.72619 0.9
21 GPG 0.724138 0.948052
22 GCP G 0.717647 0.947368
23 G2R 0.712644 0.948052
24 GDP AF3 0.701149 0.9
25 GDP ALF 0.701149 0.9
26 Y9Z 0.692308 0.890244
27 GDC 0.692308 0.948052
28 GKE 0.692308 0.948052
29 GDD 0.692308 0.948052
30 YGP 0.681319 0.9125
31 G G 0.677778 0.947368
32 G3A 0.677419 0.960526
33 G5P 0.670213 0.960526
34 GFB 0.666667 0.948052
35 GDR 0.666667 0.948052
36 GTG 0.666667 0.924051
37 6CK 0.659574 0.924051
38 3GP 0.65 0.959459
39 GKD 0.645833 0.948052
40 JB2 0.645833 0.948052
41 GPD 0.639175 0.9125
42 GDX 0.639175 0.960526
43 GDP 7MG 0.635417 0.923077
44 G3D 0.617977 0.972973
45 U2G 0.617647 0.924051
46 IMP 0.609756 0.972603
47 2GP 0.609756 0.946667
48 JB3 0.607843 0.935897
49 CG2 0.605769 0.924051
50 G4P 0.604396 0.972973
51 DGP 0.60241 0.922078
52 DG 0.60241 0.922078
53 FEG 0.601942 0.890244
54 NGD 0.601942 0.948052
55 ZGP 0.596154 0.879518
56 0O2 0.595745 0.972973
57 2MD 0.584906 0.879518
58 G7M 0.583333 0.960526
59 CAG 0.583333 0.869048
60 G A A A 0.579439 0.935065
61 U A G G 0.574074 0.947368
62 MGD 0.568807 0.879518
63 DBG 0.566372 0.935897
64 PGD 0.5625 0.9125
65 MD1 0.5625 0.879518
66 P2G 0.55814 0.894737
67 FE9 0.553571 0.784946
68 I2C FE2 CMO CMO 0.54955 0.818182
69 P1G 0.545455 0.883117
70 GH3 0.542553 0.96
71 TPG 0.53913 0.829545
72 GPX 0.53125 0.933333
73 DGI 0.527473 0.910256
74 G1R G1R 0.525862 0.911392
75 PGD O 0.521368 0.83908
76 DGT 0.521277 0.910256
77 G4M 0.520325 0.869048
78 G G U 0.519231 0.947368
79 G C 0.513514 0.911392
80 93A 0.511364 0.821429
81 IDP 0.505495 0.959459
82 MGQ 0.505155 0.948052
83 C2R 0.5 0.893333
84 BGO 0.5 0.911392
85 AMP 0.5 0.905405
86 AMZ 0.5 0.905405
87 A 0.5 0.905405
88 AIR 0.493671 0.890411
89 MGV 0.49 0.901235
90 SGP 0.488889 0.8375
91 U G A 0.488189 0.9
92 NIA 0.488095 0.8375
93 GPC 0.474138 0.890244
94 G G G RPC 0.473684 0.886076
95 GGM 0.473684 0.888889
96 71V 0.47191 0.85
97 APC G U 0.470085 0.897436
98 MGP 0.46875 0.948052
99 C2E 0.468085 0.933333
100 35G 0.468085 0.945946
101 PCG 0.468085 0.945946
102 G1G 0.466102 0.9125
103 7RA 0.465909 0.918919
104 AAM 0.465909 0.905405
105 RMB 0.465909 0.813333
106 FAI 0.465909 0.905405
107 1RB 0.465116 0.824324
108 6G0 0.463918 0.948052
109 5GP 5GP 0.463158 0.894737
110 G G G C 0.462185 0.924051
111 RBZ 0.45977 0.815789
112 UCG 0.459016 0.923077
113 A G C C 0.458333 0.923077
114 DG DG 0.456311 0.876543
115 G U34 0.45614 0.9
116 IMO 0.449438 0.866667
117 A G U 0.446154 0.9
118 G C C C 0.443548 0.935897
119 IRN 0.443038 0.808219
120 PMO 0.43956 0.792208
121 7RP 0.438202 0.864865
122 GTA 0.436364 0.924051
123 P2P 0.433333 0.842105
124 JLN 0.433333 0.88
125 XMP 0.428571 0.907895
126 PGS 0.425532 0.804878
127 RVP 0.423529 0.84
128 G2Q 0.423077 0.948052
129 ADP 0.419355 0.906667
130 A2D 0.417582 0.881579
131 ABM 0.417582 0.857143
132 GUO 0.415842 0.932432
133 CA0 0.410526 0.883117
134 2SA 0.41 0.871795
135 1YD 0.409091 0.933333
136 4BW 0.409091 0.933333
137 AP2 0.408602 0.871795
138 A12 0.408602 0.871795
139 BA3 0.408602 0.881579
140 6C6 0.408163 0.825
141 25A 0.407767 0.906667
142 NOS 0.406977 0.813333
143 AMP MG 0.406593 0.833333
144 ATP 0.40625 0.906667
145 AP5 0.404255 0.881579
146 B4P 0.404255 0.881579
147 6IA 0.40404 0.785714
148 ACQ 0.40404 0.883117
149 ANP 0.40404 0.883117
150 CGP 0.403361 0.878049
151 3ZE 0.402062 0.871795
152 APC 0.402062 0.871795
153 5FA 0.402062 0.906667
154 AQP 0.402062 0.906667
155 N6P 0.4 0.853333
156 AN2 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FXV; Ligand: 5GP; Similar sites found: 97
This union binding pocket(no: 1) in the query (biounit: 2fxv.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QB7 ADE 0.0000288 0.54375 None
2 2D2F ADP 0.002641 0.47015 None
3 1GXU 2HP 0.002396 0.46576 None
4 2IL4 COA 0.008106 0.41128 None
5 2RDK MAN MAN 0.02291 0.40895 None
6 4YDS ATP 0.02629 0.40582 None
7 3F81 STT 0.02719 0.40805 1.0929
8 1XTT U5P 0.0004014 0.47121 1.54639
9 2W58 ADP 0.003369 0.4624 1.54639
10 4GV8 DUP 0.009002 0.40919 1.77515
11 2WE0 UMP 0.001416 0.46054 2.57732
12 2A9W UMP 0.01165 0.42501 2.57732
13 1JJ7 ADP 0.002442 0.4723 3.09278
14 4AG5 ADP 0.009311 0.43269 3.09278
15 2G50 ALA 0.01951 0.41506 3.09278
16 4BQS ADP 0.0191 0.41308 3.40909
17 3P7G MAN 0.03131 0.4032 3.42466
18 1PZM 5GP 0.00003005 0.55036 3.60825
19 3BY9 SIN 0.02033 0.41496 3.60825
20 1JJV ATP 0.03549 0.40058 3.60825
21 4P83 U5P 0.000000469 0.63169 3.84615
22 2X2T GAL NGA 0.01281 0.44098 4.57516
23 2AWN ADP 0.001042 0.4966 4.63918
24 4RHY 3QG 0.00006546 0.49121 4.63918
25 3LRE ADP 0.004397 0.45874 4.63918
26 2CBZ ATP 0.00464 0.45419 4.63918
27 2J5V PCA 0.02172 0.42734 4.63918
28 2NCD ADP 0.01672 0.4192 4.63918
29 3W5J GDP 0.02223 0.41707 4.63918
30 1N62 FAD 0.01048 0.40507 4.63918
31 3P48 DUP 0.007161 0.4216 4.7619
32 1BO4 COA 0.01268 0.41361 4.7619
33 4PPF FLC 0.003359 0.47177 5.15464
34 3B6R CRN 0.009574 0.40953 5.15464
35 3ACC 5GP 0.00001381 0.44329 5.52486
36 4WZ6 ATP 0.007894 0.43723 5.6701
37 4QYS PLR 0.01535 0.40561 5.6701
38 3LN9 FLC 0.002248 0.47468 5.7554
39 1GOJ ADP 0.003771 0.46342 6.18557
40 4IEE AGS 0.00647 0.43264 6.18557
41 3TK1 GDP 0.03149 0.40171 6.18557
42 1G6H ADP 0.00196 0.47856 6.70103
43 3NHB ADP 0.006839 0.44065 6.70103
44 3A4M ADP 0.01014 0.42741 6.92308
45 4KU7 PCG 0.01838 0.40182 7.18954
46 1P18 7HP 0.00004402 0.48415 7.2165
47 1P18 PRP 0.00004402 0.48415 7.2165
48 2XT3 ADP 0.006574 0.44514 7.2165
49 1UPF URF 0.001235 0.42891 7.2165
50 4EIL UMP 0.01352 0.40828 7.2165
51 3IIJ ADP 0.02281 0.40096 7.22222
52 2BES RES 0.009881 0.41485 7.55814
53 2X1L MET 0.009573 0.42789 7.73196
54 1GVF PGH 0.01621 0.41681 7.73196
55 2OBM ADP 0.03615 0.40337 7.73196
56 4QM7 GTP 0.01739 0.40681 8.18713
57 2JBH 5GP 0.00001345 0.56797 8.24742
58 3OZG SSI 0.000002272 0.494 8.24742
59 2OG2 MLI 0.003447 0.44605 8.24742
60 3B9Q MLI 0.01467 0.42093 8.24742
61 4NAE 1GP 0.03294 0.4032 8.24742
62 3W8X FAD 0.01592 0.40263 8.24742
63 2JKY 5GP 0.0003844 0.47721 8.76289
64 1QK3 5GP 0.00008725 0.4741 8.76289
65 5E5U MLI 0.00329 0.40696 8.76289
66 1ECC PCP 0.00002379 0.49498 9.27835
67 1OSS BEN 0.02879 0.40376 9.27835
68 4GQY AMP 0.02197 0.40177 9.69697
69 3RC3 ANP 0.02385 0.40388 10.8247
70 3OBT SLB 0.02819 0.40436 11.3402
71 1YFZ IMP 0.004183 0.44937 11.7073
72 1DQN IMU 0.0002017 0.50867 11.8557
73 2PS1 ORO 0.0000001363 0.66852 12.8866
74 2PS1 PRP 0.000003365 0.54666 12.8866
75 2F6U CIT 0.02102 0.41091 12.8866
76 4CVN ADP 0.01477 0.41892 14.1361
77 2GK6 ADP 0.01064 0.42634 14.433
78 3B5J 12D 0.01229 0.42307 14.433
79 1O5O U5P 0.0001901 0.41498 14.433
80 3UIE ANP 0.01982 0.40399 14.433
81 4K6B GLU 0.03085 0.40218 14.9068
82 1YQT ADP 0.01189 0.42701 15.4639
83 5G5G FAD 0.01579 0.40016 15.4639
84 1HGX 5GP 0.0000133 0.56822 16.3934
85 5JSQ 6MS 0.00001914 0.54519 17.5258
86 4NZ6 DGL 0.01366 0.42382 18.0412
87 5W8V 9YP 0.0001094 0.46811 18.5567
88 1LH0 ORO 0.0002592 0.47992 19.0722
89 1LH0 PRP 0.0002922 0.40496 19.0722
90 3MBI HSX 0.00002077 0.55845 21.6495
91 2WHX ADP 0.005884 0.4429 23.1959
92 1MZV AMP 0.000004753 0.58223 27.3196
93 1ZN7 PRP 0.000001627 0.51603 28.8889
94 1ZN7 ADE 0.000002344 0.46582 28.8889
95 1ZN7 HSX 0.000002344 0.46582 28.8889
96 1L1Q 9DA 0.000001469 0.52322 31.1828
97 1P4A PCP 0.0000006172 0.59256 36.0825
Pocket No.: 2; Query (leader) PDB : 2FXV; Ligand: 5GP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2fxv.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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