Receptor
PDB id Resolution Class Description Source Keywords
1C9K 2.2 Å EC: 2.-.-.- THE THREE DIMENSIONAL STRUCTURE OF ADENOSYLCOBINAMIDE KINASE/ ADENOSYLCOBINAMIDE PHOSPHATE GUALYLYLTRANSFERASE ( COBU) COMPLEXED WITH GMP: EVIDENCE FOR A SUBSTRATE IN DUCED TRANSFERASE ACTIVE SITE SALMONELLA TYPHIMURIUM ALPHA/BETA STRUCTURE ROSSMANN FOLD P-LOOP TRANSFERASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF ADENOSYLCOBINAMIDE KINASE/ADENOSYLCOBINAMIDE PHOSPHATE GUANYLYLTRANSFERASE (COBU) COMPLEXED WITH GMP: EVIDENCE FOR A SUBSTRATE-INDUCED TRANSFERASE ACTIVE SITE. BIOCHEMISTRY V. 38 12995 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:604;
B:605;
C:606;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
MG C:607;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:600;
B:601;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
POP C:608;
Invalid;
none;
submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C9K 2.2 Å EC: 2.-.-.- THE THREE DIMENSIONAL STRUCTURE OF ADENOSYLCOBINAMIDE KINASE/ ADENOSYLCOBINAMIDE PHOSPHATE GUALYLYLTRANSFERASE ( COBU) COMPLEXED WITH GMP: EVIDENCE FOR A SUBSTRATE IN DUCED TRANSFERASE ACTIVE SITE SALMONELLA TYPHIMURIUM ALPHA/BETA STRUCTURE ROSSMANN FOLD P-LOOP TRANSFERASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF ADENOSYLCOBINAMIDE KINASE/ADENOSYLCOBINAMIDE PHOSPHATE GUANYLYLTRANSFERASE (COBU) COMPLEXED WITH GMP: EVIDENCE FOR A SUBSTRATE-INDUCED TRANSFERASE ACTIVE SITE. BIOCHEMISTRY V. 38 12995 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 1C9K - 5GP C10 H14 N5 O8 P 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 211 families.
1 1C9K - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1C9K - 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 : 1C9K; Ligand: 5GP; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 1c9k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.01807 0.40864 None
2 3L2B B4P 0.03192 0.40375 None
3 2QES ADE 0.01628 0.40249 None
4 3LE7 ADE 0.00407 0.43448 1.11111
5 2V5K OXM 0.001376 0.45185 1.66667
6 4B5W PYR 0.03897 0.40137 1.66667
7 3DUV KDO 0.006524 0.40022 1.66667
8 4RDL FUC GAL NDG FUC 0.0106 0.41157 2.22222
9 1Y75 NAG 0.005071 0.41974 2.54237
10 2XZ9 PYR 0.008367 0.41637 2.77778
11 3QP8 HL0 0.01333 0.40394 2.77778
12 3BJE URA 0.01699 0.40035 2.77778
13 4L80 OXL 0.0008409 0.46826 3.33333
14 1P7T PYR 0.001283 0.46713 3.33333
15 1D8C GLV 0.002073 0.46671 3.33333
16 5X7Q GLC GLC GLC GLC 0.009356 0.41024 3.33333
17 5X7Q GLC GLC GLC GLC GLC 0.01162 0.40519 3.33333
18 4IGH 1EA 0.04234 0.41982 3.88889
19 4IGH FMN 0.04234 0.41982 3.88889
20 4IGH ORO 0.04234 0.41982 3.88889
21 3KU0 ADE 0.01561 0.40486 3.88889
22 3VSV XYP 0.001996 0.43915 4.44444
23 2G50 PYR 0.00334 0.42998 4.44444
24 1KC7 PPR 0.003785 0.42969 4.44444
25 1VBH PEP 0.002588 0.4419 5.55556
26 1J78 OLA 0.0004351 0.43765 5.55556
27 1Y7P RIP 0.008274 0.42257 5.55556
28 5V3Y 5V8 0.007507 0.40704 5.55556
29 3KO0 TFP 0.01023 0.40762 5.94059
30 4IP7 FLC 0.01146 0.40731 6.11111
31 3KP6 SAL 0.01742 0.40761 6.62252
32 3K8D KDO 0.01419 0.40273 6.66667
33 1GP6 QUE 0.01732 0.4098 8.33333
34 3HP9 CF1 0.003193 0.43467 10.5556
35 3WXM GTP 0.02058 0.40464 11.6667
36 1WUB OTP 0.04067 0.4069 11.7978
37 3CV2 OXL 0.003033 0.44366 12.7778
38 1UO4 PIH 0.002454 0.41218 14.7059
39 1UO5 PIH 0.002956 0.40495 14.7059
Pocket No.: 2; Query (leader) PDB : 1C9K; 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: 1c9k.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1C9K; Ligand: 5GP; 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: 1c9k.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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