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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: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 G 1 1
2 5GP 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 G1R 0.765432 0.973333
11 GCP 0.765432 0.960526
12 GAV 0.759036 0.948052
13 GSP 0.756098 0.935897
14 GNP 0.756098 0.960526
15 9GM 0.756098 0.960526
16 ALF 5GP 0.753086 0.9
17 GMP 0.732394 0.866667
18 GPG 0.724138 0.948052
19 G2R 0.712644 0.948052
20 ALF GDP 0.701149 0.9
21 GDP ALF 0.701149 0.9
22 GDP AF3 0.701149 0.9
23 GKE 0.692308 0.948052
24 Y9Z 0.692308 0.890244
25 GDC 0.692308 0.948052
26 GDD 0.692308 0.948052
27 YGP 0.681319 0.9125
28 G3A 0.677419 0.960526
29 G5P 0.670213 0.960526
30 GFB 0.666667 0.948052
31 GDR 0.666667 0.948052
32 GTG 0.666667 0.924051
33 6CK 0.659574 0.924051
34 3GP 0.65 0.959459
35 G G 0.648936 0.960526
36 GKD 0.645833 0.948052
37 JB2 0.645833 0.948052
38 GDX 0.639175 0.960526
39 GPD 0.639175 0.9125
40 GDP 7MG 0.635417 0.923077
41 G3D 0.617977 0.972973
42 U2G 0.617647 0.924051
43 2GP 0.609756 0.946667
44 IMP 0.609756 0.972603
45 JB3 0.607843 0.935897
46 CG2 0.605769 0.924051
47 G4P 0.604396 0.972973
48 DGP 0.60241 0.922078
49 DG 0.60241 0.922078
50 FEG 0.601942 0.890244
51 NGD 0.601942 0.948052
52 ZGP 0.596154 0.879518
53 0O2 0.595745 0.972973
54 2MD 0.584906 0.879518
55 G7M 0.583333 0.960526
56 CAG 0.583333 0.869048
57 G A A A 0.579439 0.935065
58 A G 0.579439 0.947368
59 U A G G 0.574074 0.947368
60 MGD 0.568807 0.879518
61 DBG 0.566372 0.935897
62 PGD 0.5625 0.9125
63 MD1 0.5625 0.879518
64 P2G 0.55814 0.894737
65 GCP G 0.556701 0.933333
66 FE9 0.553571 0.784946
67 P1G 0.545455 0.883117
68 GH3 0.542553 0.96
69 TPG 0.53913 0.829545
70 GPX 0.53125 0.933333
71 DGI 0.527473 0.910256
72 G1R G1R 0.525862 0.911392
73 G U 0.522936 0.911392
74 PGD O 0.521368 0.83908
75 DGT 0.521277 0.910256
76 G4M 0.520325 0.869048
77 AKW 0.513761 0.878049
78 G C 0.513514 0.911392
79 93A 0.511364 0.821429
80 IDP 0.505495 0.959459
81 MGQ 0.505155 0.948052
82 C2R 0.5 0.893333
83 A 0.5 0.905405
84 AMZ 0.5 0.905405
85 BGO 0.5 0.911392
86 AMP 0.5 0.905405
87 AIR 0.493671 0.890411
88 MGV 0.49 0.901235
89 SGP 0.488889 0.8375
90 NIA 0.488095 0.8375
91 GPC 0.474138 0.890244
92 G G G RPC 0.473684 0.886076
93 GGM 0.473684 0.888889
94 71V 0.47191 0.85
95 APC G U 0.470085 0.897436
96 R5I 0.46875 0.933333
97 R7I 0.46875 0.933333
98 MGP 0.46875 0.948052
99 35G 0.468085 0.945946
100 PCG 0.468085 0.945946
101 C2E 0.468085 0.933333
102 G1G 0.466102 0.9125
103 AAM 0.465909 0.905405
104 RMB 0.465909 0.813333
105 FAI 0.465909 0.905405
106 7RA 0.465909 0.918919
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 JLN 0.433333 0.88
124 P2P 0.433333 0.842105
125 A G U U 0.42963 0.9
126 XMP 0.428571 0.907895
127 PGS 0.425532 0.804878
128 RVP 0.423529 0.84
129 G2Q 0.423077 0.948052
130 ADP 0.419355 0.906667
131 ABM 0.417582 0.857143
132 A2D 0.417582 0.881579
133 PRT 0.416667 0.945946
134 GUO 0.415842 0.932432
135 AT4 0.414894 0.871795
136 CA0 0.410526 0.883117
137 2SA 0.41 0.871795
138 1YD 0.409091 0.933333
139 4BW 0.409091 0.933333
140 A12 0.408602 0.871795
141 AP2 0.408602 0.871795
142 BA3 0.408602 0.881579
143 6C6 0.408163 0.825
144 25A 0.407767 0.906667
145 NOS 0.406977 0.813333
146 HEJ 0.40625 0.906667
147 ATP 0.40625 0.906667
148 AP5 0.404255 0.881579
149 B4P 0.404255 0.881579
150 ACQ 0.40404 0.883117
151 6IA 0.40404 0.785714
152 ANP 0.40404 0.883117
153 CGP 0.403361 0.878049
154 APC 0.402062 0.871795
155 3ZE 0.402062 0.871795
156 5FA 0.402062 0.906667
157 AQP 0.402062 0.906667
158 N6P 0.4 0.853333
159 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 with APoc: 185
This union binding pocket(no: 1) in the query (biounit: 2fxv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4P86 5GP None
2 2D2F ADP None
3 1GXU 2HP None
4 1QB7 ADE None
5 1J3I UMP None
6 2IL4 COA None
7 2RDK MAN MAN None
8 1TIQ COA None
9 4YDS ATP None
10 3F81 STT 1.0929
11 3Q72 GNP 1.20482
12 2W58 ADP 1.54639
13 1XTT U5P 1.54639
14 2OFW ADX 1.54639
15 4GV8 DUP 1.77515
16 2VVG ADP 2.06186
17 5CK5 GDP 2.06186
18 1XX6 ADP 2.09424
19 2WE0 UMP 2.57732
20 6CDZ UMP 2.57732
21 2A9W UMP 2.57732
22 1JG0 UMP 2.57732
23 1NCE UMP 2.57732
24 4ISK UMP 2.57732
25 1TSD UMP 2.57732
26 1ZPR UMP 2.57732
27 1AXW UMP 2.57732
28 4B2D SER 2.57732
29 1JJ7 ADP 3.09278
30 6A20 ADP 3.09278
31 1B0U ATP 3.09278
32 4AG5 ADP 3.09278
33 1FDJ 13P 3.09278
34 5XLS URA 3.09278
35 2G50 ALA 3.09278
36 4TQK NAG 3.09278
37 3C3Y SAH 3.09278
38 3T64 DU3 3.31492
39 4BQS ADP 3.40909
40 3P7G MAN 3.42466
41 1PZM 5GP 3.60825
42 1R0X ATP 3.60825
43 5NM7 GLY 3.60825
44 3BY9 SIN 3.60825
45 4I9B 1KA 3.60825
46 1JJV ATP 3.60825
47 4P83 U5P 3.84615
48 6AR9 3L4 4.12371
49 3H4S ADP 4.12371
50 4FRZ ADP 4.12371
51 5ZXD ATP 4.12371
52 4E03 ADP 4.12371
53 4G86 BNT 4.12371
54 2X2T GAL NGA 4.57516
55 2AWN ADP 4.63918
56 4U00 ADP 4.63918
57 5MQW ATP 4.63918
58 5MQW GTP 4.63918
59 4RHY 3QG 4.63918
60 3LRE ADP 4.63918
61 2CBZ ATP 4.63918
62 2J5V PCA 4.63918
63 2NCD ADP 4.63918
64 3W5J GDP 4.63918
65 1N62 FAD 4.63918
66 2AAZ UMP 4.63918
67 5H3A UMP 4.63918
68 3P48 DUP 4.7619
69 1BO4 COA 4.7619
70 1RRC ADP 5.15464
71 4PPF FLC 5.15464
72 3COB ADP 5.15464
73 1F9V ADP 5.15464
74 1LVG ADP 5.15464
75 3KC1 2T6 5.15464
76 3B6R CRN 5.15464
77 4R2I ANP 5.15464
78 3QDK QDK 5.15464
79 3DUV KDO 5.15464
80 3ACC 5GP 5.52486
81 2WPX ACO 5.60472
82 2PZE ATP 5.6701
83 4WZ6 ATP 5.6701
84 2CDN ADP 5.6701
85 4RFM 3P6 5.6701
86 4QYS PLR 5.6701
87 5A96 GTP 5.6701
88 5Y5Q DUT 5.74713
89 3LN9 FLC 5.7554
90 1GOJ ADP 6.18557
91 4IEE AGS 6.18557
92 1FFU FAD 6.18557
93 1BG2 ADP 6.18557
94 5U32 GDP 6.18557
95 1OXV ANP 6.18557
96 4POO SAM 6.18557
97 3TK1 GDP 6.18557
98 1G6H ADP 6.70103
99 3NHB ADP 6.70103
100 1FUI FOC 6.70103
101 2Y65 ADP 6.70103
102 1G51 AMP 6.70103
103 3A4M ADP 6.92308
104 2KIN ADP 7
105 4KU7 PCG 7.18954
106 5GVR LMR 7.2165
107 1UPF URF 7.2165
108 3ITJ CIT 7.2165
109 2XT3 ADP 7.2165
110 1P19 IMP 7.2165
111 4EIL UMP 7.2165
112 3IIJ ADP 7.22222
113 2BES RES 7.55814
114 1XXA ARG 7.69231
115 2X1L MET 7.73196
116 1T3Q FAD 7.73196
117 1GVF PGH 7.73196
118 6FOG OXL 7.73196
119 2OBM ADP 7.73196
120 4AG9 COA 7.87879
121 4QM7 GTP 8.18713
122 3OZG SSI 8.24742
123 2OG2 MLI 8.24742
124 2JBH 5GP 8.24742
125 3B9Q MLI 8.24742
126 3F8D FAD 8.24742
127 4NAE 1GP 8.24742
128 3W8X FAD 8.24742
129 3W8X FTK 8.24742
130 6FLZ MMA 8.33333
131 4PYA 2X3 8.69565
132 1QK3 5GP 8.76289
133 2JKY 5GP 8.76289
134 5E5U MLI 8.76289
135 6BYF CIT 8.82353
136 4YMU ATP 9.27835
137 1OSS BEN 9.27835
138 2WTN FER 9.27835
139 2CJW GDP 9.375
140 4GQY AMP 9.69697
141 4KFU ACP 9.79381
142 1SJN DUP 10
143 1T5C ADP 10.3093
144 2HT6 GDP 10.3448
145 3RC3 ANP 10.8247
146 2CXG GLC GLC 11.3402
147 3OBT SLB 11.3402
148 4ZOH FAD 11.3402
149 1YFZ IMP 11.7073
150 5TSH ADP 11.8557
151 1DQN IMU 11.8557
152 5TSH ANP 11.8557
153 1B5E DCM 11.8557
154 2PS1 PRP 12.8866
155 2PS1 ORO 12.8866
156 2V7Q ADP 12.8866
157 2F6U CIT 12.8866
158 1QHO MAL 13.4021
159 5XHA FRU 13.4021
160 1HTW ADP 13.9241
161 4CVN ADP 14.1361
162 2GNK ATP 14.2857
163 1O5O U5P 14.433
164 2GK6 ADP 14.433
165 3B5J 12D 14.433
166 3UIE ANP 14.433
167 4K6B GLU 14.9068
168 5YV5 ADP 15.4639
169 1YQT ADP 15.4639
170 5G5G FAD 15.4639
171 1HGX 5GP 16.3934
172 6APV 3L4 17.5258
173 4NZ6 DGL 18.0412
174 1BZY IMU 18.5567
175 3ZIA ADP 19.0476
176 1LH0 PRP 19.0722
177 1LH0 ORO 19.0722
178 3MBI HSX 21.6495
179 2WHX ADP 23.1959
180 1MZV AMP 27.3196
181 6FCH PRP 29.2135
182 1L1Q 9DA 31.1828
183 5VJN ADE 34.7594
184 5VJN IR8 34.7594
185 1P4A PCP 36.0825
Pocket No.: 2; Query (leader) PDB : 2FXV; Ligand: 5GP; Similar sites found with APoc: 31
This union binding pocket(no: 2) in the query (biounit: 2fxv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2AJH MET 1.54639
2 1IZC PYR 2.06186
3 4Z7X 3CX 2.57732
4 5J60 FAD 2.57732
5 3VSS FRU 3.09278
6 2GKS ADP 3.09278
7 3JYY PPV 3.09278
8 3OF1 CMP 3.09278
9 1LYX PGA 3.09278
10 3DC4 ADP 3.60825
11 2E5V FAD 4.12371
12 4NTO 1PW 4.63918
13 1LT3 GAL BGC 4.85437
14 1LTT GAL BGC 4.85437
15 3K5I AIR 5.15464
16 2D7D ADP 5.6701
17 3SHR CMP 5.6701
18 3PNA CMP 5.84416
19 2VOH CIT 7.64331
20 3T3Z 9PL 7.73196
21 3OCP CMP 7.91367
22 3KO0 TFP 7.92079
23 1JI0 ATP 9.79381
24 5ZI9 FLC 9.79381
25 1U6R IOM 10.3093
26 1VDC FAD 10.3093
27 3CV2 OXL 11.3402
28 3HRD FAD 11.8557
29 4CNK FAD 11.8557
30 1B4B ARG 12.6761
31 3FXU TSU 21.6495
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