Receptor
PDB id Resolution Class Description Source Keywords
4RF7 2.1 Å EC: 2.7.3.3 CRYSTAL STRUCTURE OF DOUBLE-DOMAIN ARGININE KINASE FROM ANTH JAPONICAS IN COMPLEX WITH SUBSTRATE L-ARGININE ANTHOPLEURA JAPONICA DOUBLE DOMAIN TANDEM DOMAIN PHOSPHAGEN KINASE TRANSFERASE
Ref.: STRUCTURE OF A DOUBLE-DOMAIN PHOSPHAGEN KINASE REVE ASYMMETRIC ARRANGEMENT OF THE TANDEM DOMAINS. ACTA CRYSTALLOGR.,SECT.D V. 71 779 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG A:805;
A:807;
B:1006;
B:1005;
A:806;
B:1007;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
175.209 C6 H15 N4 O2 C(C[C...
ACT A:802;
A:804;
B:1003;
A:801;
A:803;
B:1002;
B:1004;
B:1001;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RF7 2.1 Å EC: 2.7.3.3 CRYSTAL STRUCTURE OF DOUBLE-DOMAIN ARGININE KINASE FROM ANTH JAPONICAS IN COMPLEX WITH SUBSTRATE L-ARGININE ANTHOPLEURA JAPONICA DOUBLE DOMAIN TANDEM DOMAIN PHOSPHAGEN KINASE TRANSFERASE
Ref.: STRUCTURE OF A DOUBLE-DOMAIN PHOSPHAGEN KINASE REVE ASYMMETRIC ARRANGEMENT OF THE TANDEM DOMAINS. ACTA CRYSTALLOGR.,SECT.D V. 71 779 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4RF8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4RF7 - ARG C6 H15 N4 O2 C(C[C@@H](....
3 4RF9 - ARG C6 H15 N4 O2 C(C[C@@H](....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4RF8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4RF7 - ARG C6 H15 N4 O2 C(C[C@@H](....
3 4RF9 - ARG C6 H15 N4 O2 C(C[C@@H](....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RF8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4RF7 - ARG C6 H15 N4 O2 C(C[C@@H](....
3 4RF9 - ARG C6 H15 N4 O2 C(C[C@@H](....
4 4WOD - ARG C6 H15 N4 O2 C(C[C@@H](....
5 4WOE Kd = 3.8 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ARG; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 DAR 1 1
2 ARG 1 1
3 CIR 0.735294 0.763158
4 AAR 0.705882 0.783784
5 ILO 0.615385 0.783784
6 3AR 0.595238 0.891892
7 HAR 0.585366 0.780488
8 VUR 0.585366 0.810811
9 4JK 0.585366 0.789474
10 VIO 0.581395 0.769231
11 WT2 0.571429 0.805556
12 DA2 0.55814 0.744186
13 3KJ 0.545455 0.680851
14 2YH 0.545455 0.65
15 1KJ 0.533333 0.744186
16 JM2 0.533333 0.731707
17 2YJ 0.521739 0.619048
18 NRG 0.521739 0.622642
19 RPI 0.521739 0.64
20 API 0.515152 0.611111
21 LN6 0.510638 0.725
22 JM7 0.5 0.731707
23 HRG 0.5 0.941176
24 D20 0.489796 0.744186
25 AS1 0.489796 0.8
26 2KJ 0.489796 0.727273
27 ORN 0.472222 0.757576
28 JM6 0.470588 0.697674
29 JM4 0.470588 0.697674
30 JM8 0.470588 0.714286
31 MLZ 0.463415 0.65
32 JM5 0.461538 0.714286
33 DLY 0.447368 0.735294
34 DAB 0.441176 0.685714
35 LYS 0.435897 0.764706
36 0TF 0.428571 0.619048
37 2YG 0.42 0.619048
38 PG3 0.416667 0.756757
39 6CL 0.414634 0.638889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RF7; Ligand: ARG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4rf7.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RF7; Ligand: ARG; Similar sites found: 109
This union binding pocket(no: 2) in the query (biounit: 4rf7.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EPO MP5 0.005232 0.42759 1.14379
2 2J4D MHF 0.01793 0.40196 1.52381
3 5ENZ UDP 0.002598 0.45439 1.55844
4 3GD4 NAD 0.03977 0.40126 1.56556
5 2WH8 II2 0.004129 0.42834 1.69492
6 1ZBQ NAD 0.02245 0.41908 1.83486
7 3ZIU LSS 0.01675 0.40598 1.88383
8 2X5W K2B 0.02615 0.41137 2.04545
9 4HXY NDP 0.03165 0.40189 2.05479
10 3V1Y NAD 0.007218 0.44296 2.07715
11 2QZZ NAP 0.04885 0.40823 2.20126
12 1C7O PPG 0.00981 0.43617 2.25564
13 2Q2V NAD 0.009144 0.43789 2.35294
14 5JDC NAP 0.01605 0.42521 2.43056
15 5K6A NAP 0.01666 0.42428 2.43056
16 3JQG NAP 0.02415 0.4144 2.43056
17 3JQA NAP 0.02337 0.41416 2.43056
18 4CME NAP 0.0274 0.41204 2.43056
19 3JQB NAP 0.03052 0.40597 2.43056
20 4DQ2 BTX 0.02504 0.43598 2.43902
21 5IXJ THR 0.002056 0.4665 2.52525
22 1RF6 GPJ 0.01663 0.41332 2.57611
23 1RF6 S3P 0.01663 0.41332 2.57611
24 3I6I NDP 0.04459 0.41124 2.60116
25 2WOX NDP 0.03971 0.40323 2.65849
26 2YAK OSV 0.0403 0.40542 2.80702
27 2FQX GMP 0.01574 0.41201 2.83019
28 4X7R 3YW 0.03373 0.4022 2.83976
29 4X7R UDP 0.03373 0.4022 2.83976
30 4A2A ATP 0.02285 0.40245 2.86396
31 4A2B AGS 0.02762 0.40206 2.86396
32 4YRY NAD 0.04809 0.41586 2.89855
33 4EWN 0VR 0.01828 0.4091 3.16206
34 3MJE NDP 0.007919 0.43263 3.22581
35 4K28 NAD 0.01078 0.42981 3.34572
36 2ZYI STE 0.02716 0.40151 3.36842
37 4NEC SAH 0.006926 0.42233 3.40909
38 4NMC 2OP 0.03085 0.41143 3.48189
39 4NMC FAD 0.03199 0.41143 3.48189
40 1LUA NAP 0.02012 0.40948 3.48432
41 4O0L NDP 0.01428 0.41703 3.63636
42 1WDK NAD 0.004896 0.44895 3.84615
43 3VZS CAA 0.01245 0.4487 3.89105
44 3VZS NAP 0.007676 0.4487 3.89105
45 3QPB R1P 0.01699 0.40158 3.90071
46 2IRY DGT 0.007251 0.42018 3.9604
47 1KRH FAD 0.02097 0.40227 4.14201
48 3H4V NAP 0.01572 0.42401 4.16667
49 3CMC NAD 0.01596 0.44882 4.19162
50 1I7L ATP 0.0122 0.42368 4.20712
51 2DC1 NAD 0.01174 0.42855 4.23729
52 2UZH CDP 0.02396 0.40566 4.24242
53 1PVN MZP 0.03125 0.40954 4.25532
54 4Y93 746 0.0183 0.41576 4.26009
55 3ORF NAD 0.02714 0.40395 4.38247
56 2DSA HPX 0.01945 0.41274 4.4335
57 4YAG NAI 0.03273 0.41577 4.49827
58 2V6K TGG 0.01406 0.4109 4.6729
59 5K8B PDG 0.02524 0.41451 4.71464
60 5SWB NAG BMA MAN MAN MAN MAN 0.02791 0.40007 4.83193
61 2WE5 ADP 0.01805 0.4072 4.83871
62 3B1E P1T 0.008588 0.43303 4.84694
63 5NUL FMN 0.02073 0.41909 5.07246
64 5DH3 5BS 0.0162 0.41102 5.07937
65 1WN3 HXC 0.03709 0.40154 5.14706
66 1QF9 ALF 0.04338 0.41324 5.15464
67 1QF9 ADP 0.04338 0.41324 5.15464
68 1QF9 C5P 0.04338 0.41324 5.15464
69 4EPL JAI 0.006076 0.42594 5.16351
70 4ZUL UN1 0.01432 0.42101 5.26316
71 1F6D UDP 0.008834 0.40487 5.31915
72 2ZAT NAP 0.02647 0.40126 5.38462
73 5T79 NDP 0.01258 0.41794 5.42169
74 4BQO COA 0.01231 0.40536 5.44872
75 2POC BG6 0.01724 0.41154 5.44959
76 3HRD FAD 0.004542 0.46557 5.45455
77 2B4R NAD 0.0135 0.42928 5.50725
78 4TXI FAD 0.02125 0.42114 5.52846
79 3AY6 NAI 0.03098 0.4089 5.57621
80 3FIU AMP 0.01551 0.40465 5.62249
81 1VHT BA3 0.03545 0.40028 5.9633
82 2PQB GG9 0.01286 0.41683 5.98886
83 1PG4 COA 0.02877 0.42371 6.28834
84 1PG4 PRX 0.02877 0.42371 6.28834
85 1EQ2 NAP 0.03884 0.40464 6.45161
86 4MRT COA 0.03063 0.40257 6.66667
87 3WHB DCC 0.03245 0.41557 6.70103
88 2BRY FAD 0.03607 0.4061 6.84105
89 2JLD AG1 0.03784 0.40265 6.90476
90 3AB3 GDP 0.02699 0.40319 6.90608
91 4CQM NAP 0.01798 0.42108 7.37705
92 4B1V ATP 0.01719 0.41737 7.44681
93 3SJH LAR 0.02054 0.42157 7.46667
94 5ODQ 9SB 0.01566 0.41674 7.56014
95 5BR4 NAD 0.04455 0.40699 7.92839
96 3IID APR 0.03387 0.41413 8.05687
97 2BD0 NAP 0.02066 0.41634 9.01639
98 3RJ5 NAD 0.02794 0.40857 9.44882
99 4BCM T7Z 0.008333 0.40495 10.3053
100 3D3W NAP 0.02809 0.40616 10.6557
101 1XKQ NDP 0.01473 0.42903 10.7143
102 4KXL 6C6 0.04954 0.40412 11.1842
103 1R6N 434 0.005016 0.41035 11.8483
104 5KOR GDP 0.004239 0.45016 11.9002
105 1Z6Z NAP 0.01944 0.42062 12.766
106 3QV1 NAD 0.01618 0.4188 13.4146
107 3MN6 ATP 0.02351 0.40935 18.4492
108 5EPO NAP 0.03396 0.4004 20.6107
109 1T3Q FAD 0.007105 0.45181 20.8333
Pocket No.: 3; Query (leader) PDB : 4RF7; Ligand: ARG; 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: 4rf7.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RF7; Ligand: ARG; 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: 4rf7.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4RF7; Ligand: ARG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4rf7.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4RF7; Ligand: ARG; Similar sites found: 19
This union binding pocket(no: 6) in the query (biounit: 4rf7.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VA6 ADP 0.005598 0.41423 1.35135
2 1VA6 P2S 0.00635 0.41417 1.35135
3 3LVW GSH 0.001478 0.44172 1.5896
4 3ZJX BOG 0.02425 0.4094 2.76817
5 1Y0G 8PP 0.001997 0.4427 3.66492
6 4KBA 1QM 0.0049 0.40878 3.92749
7 5W4W 9WG 0.008417 0.40291 3.92749
8 5BVE 4VG 0.0295 0.40174 4.15512
9 5L2J 6UL 0.007821 0.43123 5.10204
10 5L2J 70E 0.008331 0.43123 5.10204
11 2AG4 OLA 0.0007453 0.47317 5.4878
12 2AG4 LP3 0.0008432 0.47317 5.4878
13 1WUB OTP 0.01306 0.40644 5.61798
14 4XTX 590 0.006539 0.4076 6.2963
15 5D48 L96 0.007128 0.40047 6.57895
16 3QCQ 3Q0 0.0497 0.40166 7.37179
17 1KGI T4A 0.00226 0.41805 11.0236
18 3EM0 CHD 0.006382 0.42124 13.0435
19 3G08 FEE 0.004976 0.43385 14.386
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