Receptor
PDB id Resolution Class Description Source Keywords
4BHL 1.9 Å EC: 2.7.3.3 CRYSTAL STRUCTURE OF LITOPENAEUS VANNAMEI ARGININE KINASE IN COMPLEX WITH ARGININE LITOPENAEUS VANNAMEI TRANSFERASE BINARY COMPLEX PHOSPHAGEN
Ref.: CRYSTAL STRUCTURE OF SHRIMP ARGININE KINASE IN BINA COMPLEX WITH ARGININE-A MOLECULAR VIEW OF THE PHOSP PRECURSOR BINDING TO THE ENZYME. J.BIOENERG.BIOMEMBR. V. 45 511 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG A:400;
Valid;
none;
submit data
175.209 C6 H15 N4 O2 C(C[C...
BME A:401;
Invalid;
none;
submit data
78.133 C2 H6 O S C(CS)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BHL 1.9 Å EC: 2.7.3.3 CRYSTAL STRUCTURE OF LITOPENAEUS VANNAMEI ARGININE KINASE IN COMPLEX WITH ARGININE LITOPENAEUS VANNAMEI TRANSFERASE BINARY COMPLEX PHOSPHAGEN
Ref.: CRYSTAL STRUCTURE OF SHRIMP ARGININE KINASE IN BINA COMPLEX WITH ARGININE-A MOLECULAR VIEW OF THE PHOSP PRECURSOR BINDING TO THE ENZYME. J.BIOENERG.BIOMEMBR. V. 45 511 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BHL - ARG C6 H15 N4 O2 C(C[C@@H](....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4BHL - ARG C6 H15 N4 O2 C(C[C@@H](....
2 1BG0 - DAR C6 H15 N4 O2 C(C[C@H](C....
3 1M15 - ARG C6 H15 N4 O2 C(C[C@@H](....
4 5J99 - ARG C6 H15 N4 O2 C(C[C@@H](....
5 1P52 - DAR C6 H15 N4 O2 C(C[C@H](C....
6 1RL9 - IOM C4 H11 N3 O2 CN(CC(=O)O....
7 4GW2 - ORN C5 H12 N2 O2 C(C[C@@H](....
8 1SD0 - ARG C6 H15 N4 O2 C(C[C@@H](....
9 4GW0 - ILO C7 H15 N3 O2 CC(=N)NCCC....
10 5J9A - ARG C6 H15 N4 O2 C(C[C@@H](....
11 4GVY - CIR C6 H13 N3 O3 C(C[C@@H](....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3JQ3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 1VRP - IOM C4 H11 N3 O2 CN(CC(=O)O....
3 3B6R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3DRB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 4BHL - ARG C6 H15 N4 O2 C(C[C@@H](....
6 1U6R - IOM C4 H11 N3 O2 CN(CC(=O)O....
7 1BG0 - DAR C6 H15 N4 O2 C(C[C@H](C....
8 1M15 - ARG C6 H15 N4 O2 C(C[C@@H](....
9 5J99 - ARG C6 H15 N4 O2 C(C[C@@H](....
10 1P52 - DAR C6 H15 N4 O2 C(C[C@H](C....
11 1RL9 - IOM C4 H11 N3 O2 CN(CC(=O)O....
12 4GW2 - ORN C5 H12 N2 O2 C(C[C@@H](....
13 1SD0 - ARG C6 H15 N4 O2 C(C[C@@H](....
14 4GW0 - ILO C7 H15 N3 O2 CC(=N)NCCC....
15 5J9A - ARG C6 H15 N4 O2 C(C[C@@H](....
16 4GVY - CIR C6 H13 N3 O3 C(C[C@@H](....
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 : 4BHL; Ligand: ARG; Similar sites found: 100
This union binding pocket(no: 1) in the query (biounit: 4bhl.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DKN NAI 0.02667 0.40384 1.17647
2 3NW7 LGV 0.03231 0.4043 1.30293
3 2FLI DX5 0.01644 0.40583 1.36364
4 2BGM NAJ 0.01482 0.40995 1.43885
5 1XAJ CRB 0.0228 0.42874 1.69492
6 1XAJ NAD 0.02461 0.42667 1.69492
7 1GUZ NAD 0.04176 0.40379 1.93548
8 3B1E P1T 0.01101 0.42384 1.96629
9 2ABJ CBC 0.0294 0.40843 1.96629
10 3DBK RDF 0.008 0.42216 1.99336
11 4W6Z 8ID 0.02877 0.4054 2.01729
12 2APC UDM 0.01388 0.41362 2.04678
13 4EFH ADP 0.008654 0.40988 2.24719
14 1X7D NAD 0.03203 0.40668 2.28571
15 1U7T NAD 0.02613 0.40687 2.29885
16 3TN7 NJP 0.01331 0.4302 2.33463
17 4GJ3 0XP 0.04017 0.40117 2.64901
18 2HW1 ANP 0.02447 0.42528 2.68456
19 3ORF NAD 0.007561 0.44306 2.78884
20 4HXY NDP 0.01796 0.4175 2.80899
21 4J1Q NDP 0.02465 0.40982 2.80899
22 1Z6Z NAP 0.02233 0.4145 2.83688
23 5EFQ ADP 0.01773 0.40065 2.88184
24 1EQ2 NAP 0.02731 0.40786 2.90323
25 1ZBQ NAD 0.02995 0.41045 3.0581
26 3U9Z ADP 0.01451 0.40805 3.08989
27 4KRI SAH 0.02717 0.40094 3.08989
28 3BMN NAP 0.03053 0.40271 3.125
29 1GSA ADP 0.009184 0.42579 3.16456
30 4MCC 21X 0.02318 0.40328 3.25203
31 5MDH NAD 0.02572 0.40606 3.3033
32 5IXJ THR 0.004372 0.44747 3.37079
33 1GRO ICT 0.02276 0.41768 3.37079
34 1F6D UDP 0.006739 0.41741 3.37079
35 4LH0 GLV 0.01725 0.40743 3.37079
36 1X1T NAD 0.02314 0.40772 3.46154
37 2FAR DTP 0.008295 0.40695 3.55987
38 1XKQ NDP 0.0139 0.42753 3.57143
39 4X7G NAP 0.01597 0.41522 3.58566
40 4AVB CMP 0.02269 0.40561 3.6036
41 2NVA PL2 0.009441 0.43214 3.65169
42 4HVK PMP 0.005097 0.42117 3.65169
43 4EPL JAI 0.007639 0.42075 3.65169
44 2PQB GG9 0.02555 0.40458 3.65169
45 3C1M ANP 0.02689 0.40326 3.65169
46 1RF6 S3P 0.02599 0.40179 3.65169
47 1RF6 GPJ 0.02456 0.40179 3.65169
48 3GGF GVD 0.02819 0.4011 3.65448
49 3AFN NAP 0.01553 0.43277 3.87597
50 2V1O COA 0.04575 0.40078 3.97351
51 3AMN CBK 0.01971 0.40712 4.15094
52 2BS3 CIT 0.01921 0.40104 4.1841
53 3MJE NDP 0.003801 0.4596 4.21348
54 1OFD FMN 0.02688 0.42163 4.21348
55 2WD7 NAP 0.03127 0.40252 4.47761
56 4YWV SSN 0.02523 0.42247 4.49438
57 2WSB NAD 0.01017 0.44689 4.72441
58 2F7A BEZ 0.005053 0.40909 4.74138
59 3D3W NAP 0.01695 0.42125 4.91803
60 1PR9 NAP 0.0317 0.40245 4.91803
61 3OID NDP 0.0366 0.40729 5.03876
62 1WDK NAD 0.01842 0.40678 5.33708
63 1YBH FAD 0.03363 0.40608 5.33708
64 1TDF FAD 0.01993 0.441 5.37975
65 2AE2 NAP 0.04238 0.4072 5.38462
66 1XHL NDP 0.008893 0.43735 5.38721
67 5KOR GDP 0.005916 0.43768 5.61798
68 1CF2 NAP 0.03177 0.40604 5.63798
69 4CQM NAP 0.02321 0.41054 5.74713
70 4NMC 2OP 0.02566 0.41735 5.89888
71 2WTX UDP 0.02618 0.41657 5.89888
72 2WTX VDO 0.03174 0.41408 5.89888
73 2ZJ3 G6P 0.02537 0.4114 5.89888
74 1N62 MCN 0.01552 0.41001 5.90278
75 2DPM SAM 0.004186 0.45211 5.98592
76 2P41 SAH 0.02065 0.40208 6.22951
77 3SAO NKN 0.009529 0.42144 6.25
78 4O1M NAD 0.03397 0.4074 6.34921
79 1HEX NAD 0.0257 0.40065 6.37681
80 4OSP NAP 0.03269 0.40267 6.46388
81 3RJ5 NAD 0.01075 0.42956 7.08661
82 4CBX ATP 0.02047 0.40266 7.08661
83 2QRD ATP 0.006018 0.43361 7.2165
84 2YK7 CSF 0.02666 0.40705 7.36196
85 5MY8 RXZ 0.004421 0.4404 7.58427
86 2C2A ADP 0.008056 0.42366 7.75194
87 9LDT NAD 0.03425 0.40388 7.83133
88 1RHC F42 ACN 0.02255 0.42003 7.87879
89 2ZAT NAP 0.01623 0.42423 8.07692
90 4PKI ATP 0.01449 0.41469 8.33333
91 4E13 NAD 0.01751 0.41002 9.18728
92 3IID APR 0.03101 0.41525 9.47867
93 2NVK NAP 0.003272 0.44234 9.83146
94 4BCM T7Z 0.006889 0.41133 9.96678
95 1IY8 NAD 0.03474 0.4007 10.8614
96 2B4R NAD 0.01901 0.41776 12.1739
97 3QV1 NAD 0.01875 0.41033 12.1951
98 5NUL FMN 0.02568 0.41076 12.3188
99 2JG1 ANP 0.021 0.40423 12.7273
100 2Q4H AMP 0.02135 0.40679 15.3846
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