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Receptor
PDB id Resolution Class Description Source Keywords
5RHN 2.31 Å EC: 3.-.-.- HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBI COMPLEXED WITH 8-BR-AMP ORYCTOLAGUS CUNICULUS NUCLEOTIDE-BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HINT DEMONSTRATE THAT HISTIDI PROTEINS ARE GALT-RELATED NUCLEOTIDE-BINDING PROTEI NAT.STRUCT.BIOL. V. 4 231 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8BR A:201;
Valid;
none;
submit data
426.117 C10 H13 Br N5 O7 P c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5RHN 2.31 Å EC: 3.-.-.- HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBI COMPLEXED WITH 8-BR-AMP ORYCTOLAGUS CUNICULUS NUCLEOTIDE-BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF HINT DEMONSTRATE THAT HISTIDI PROTEINS ARE GALT-RELATED NUCLEOTIDE-BINDING PROTEI NAT.STRUCT.BIOL. V. 4 231 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
13 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
14 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
15 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
16 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
17 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
18 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
20 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
13 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
14 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
15 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
16 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
17 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
18 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
20 3N1T - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
21 3N1S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
22 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8BR; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 8BR 1 1
2 5NB 0.676471 0.842105
3 Z8B 0.582278 0.8125
4 5CI 0.54023 0.792683
5 A 0.525 0.931507
6 AMP 0.525 0.931507
7 3BH 0.466667 0.802632
8 C2R 0.451219 0.844156
9 7D5 0.451219 0.844156
10 3F5 0.444444 0.775
11 A12 0.443182 0.871795
12 AP2 0.443182 0.871795
13 ATP 0.43956 0.906667
14 HEJ 0.43956 0.906667
15 ADP 0.438202 0.906667
16 A2D 0.436782 0.881579
17 AAM 0.436782 0.931507
18 ABM 0.436782 0.881579
19 5FA 0.434783 0.906667
20 APC 0.434783 0.871795
21 AQP 0.434783 0.906667
22 NBP 0.434426 0.948052
23 AMZ 0.433735 0.855263
24 ZNB 0.431193 0.714286
25 CA0 0.428571 0.858974
26 ADX 0.428571 0.797619
27 BA3 0.426966 0.881579
28 A2P 0.426966 0.891892
29 71V 0.426966 0.85
30 RVP 0.426829 0.792208
31 AIR 0.425 0.890411
32 25A 0.424242 0.906667
33 NIA 0.423529 0.792683
34 B4P 0.422222 0.881579
35 AP5 0.422222 0.881579
36 TAT 0.421053 0.871795
37 T99 0.421053 0.871795
38 AN2 0.417582 0.894737
39 AT4 0.417582 0.871795
40 N8M 0.416667 0.7375
41 RBY 0.414894 0.848101
42 ADV 0.414894 0.848101
43 SRA 0.413793 0.883117
44 M33 0.413043 0.87013
45 AU1 0.413043 0.883117
46 A3P 0.411111 0.905405
47 ACP 0.408602 0.883117
48 50T 0.408602 0.894737
49 8ID 0.40708 0.898734
50 V3L 0.40625 0.906667
51 GAP 0.40625 0.835443
52 ACQ 0.40625 0.883117
53 7RA 0.404494 0.918919
54 IMO 0.404494 0.866667
55 AR6 0.404255 0.881579
56 PRX 0.404255 0.858974
57 APR 0.404255 0.881579
58 AD9 0.4 0.883117
59 SAP 0.4 0.860759
60 AGS 0.4 0.860759
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5RHN; Ligand: 8BR; Similar sites found with APoc: 120
This union binding pocket(no: 1) in the query (biounit: 5rhn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4JGP PYR None
2 2ZQO NGA None
3 3OCP CMP None
4 5XG5 A2G None
5 3BF8 MLA None
6 3LQV ADE None
7 4RC8 STE None
8 2WBV SIA None
9 4QBK 3NZ None
10 1NBU PH2 None
11 1TLG GAL 1.73913
12 4LWU 20U 2.35294
13 5GVL PLG 2.6087
14 5GVL GI8 2.6087
15 3QRC SCR 2.6087
16 2BS5 BGC GAL FUC 3.33333
17 6F7X MFU 3.33333
18 3ZW2 NAG GAL FUC 3.44828
19 3ZW0 FUC 3.44828
20 3ZW2 GLA NAG GAL FUC 3.44828
21 1YQC GLV 3.47826
22 5F90 GLA GAL 3.47826
23 5F90 GLA GAL BGC 5VQ 3.47826
24 4CS9 AMP 3.47826
25 2QX0 PH2 3.47826
26 5TO8 7FM 3.47826
27 3SCH TB6 3.47826
28 5MUA GAL 3.84615
29 2XOC ADP 4.34783
30 3EKK GS2 4.34783
31 4NFE BEN 4.34783
32 1OFZ FUC 4.34783
33 2BMB PMM 4.34783
34 5OFW 9TW 4.34783
35 5CDH TLA 4.34783
36 2QL9 CIT 5.15464
37 4IPN 1FT 5.21739
38 5AVF TAU 5.21739
39 1S68 AMP 5.21739
40 4LH7 1X8 5.21739
41 3OBT SLB 5.21739
42 2GPT SKM 5.21739
43 5T7I LAT NAG GAL 5.21739
44 4WHZ 3NL 5.21739
45 1TZD ADP 5.21739
46 3FSY SCA 5.72289
47 1SQL GUN 6.08696
48 3VSV XYS 6.08696
49 4GN8 ASO 6.08696
50 6BMN PAP 6.08696
51 2Z49 AMG 6.08696
52 1RZM E4P 6.08696
53 5UR1 YY9 6.08696
54 1EZ0 NAP 6.08696
55 5DEP UD1 6.08696
56 5BV3 M7G 6.95652
57 4FGC PQ0 6.95652
58 3PE2 E1B 6.95652
59 3KLL MAL 6.95652
60 2BGM MAX 6.95652
61 4NW6 2NS 6.95652
62 2PNC CLU 6.95652
63 1M0W ANP 6.95652
64 4RFM 3P6 6.95652
65 2P7Q GG6 6.95652
66 5DQ8 FLF 7.08333
67 6GR0 F8W 7.82609
68 4PZ6 GMP 7.82609
69 1OPK P16 7.82609
70 4KP7 NAP 7.82609
71 4KP7 1UQ 7.82609
72 5OES ADP 7.82609
73 1IYK MIM 7.82609
74 4TWP AXI 7.82609
75 1OX5 1PR 8.69565
76 3ANY 2A3 8.69565
77 1M5B BN1 8.69565
78 2JE7 XMM 8.69565
79 4P9Z NMI PTR 02K ASN NH2 8.69565
80 4J36 FAD 8.69565
81 2G30 ALA ALA PHE 9.56522
82 5JKG 6LF 9.56522
83 5XWV 8H6 9.56522
84 3PUR 2HG 10.4348
85 5MW4 5JU 10.4348
86 5OKT 9XK 10.4348
87 4BTV RB3 11.3043
88 4PTN PYR 11.3043
89 4LHD GLY 11.3043
90 3FW3 ETS 11.3043
91 3BP1 GUN 12.1739
92 5O1I 9GH 12.1739
93 4NZN 2OU 12.1739
94 4NZN ANP 12.1739
95 4P8K FAD 12.1739
96 4P8K 38C 12.1739
97 5KK4 44E 12.5
98 4CQK PIO 12.766
99 1UPR 4IP 13.0435
100 2HK9 SKM 13.0435
101 3X01 AMP 13.913
102 5COU ATP 13.913
103 2VPY MGD 13.913
104 3ESS 18N 13.913
105 3IT7 TLA 14.7826
106 2TPS TPS 14.7826
107 4JSR 1NQ 14.7826
108 4O4Z N2O 16.5217
109 5V1B 8UY 16.5217
110 4GJ3 0XP 17.3913
111 4ARU TLA 17.3913
112 6E8I PTR 17.3913
113 1ZX5 LFR 18.2609
114 5KL0 G16 20
115 1KNM LAT 20.8696
116 1JPA ANP 26.087
117 5FIT AP2 29.5652
118 2Q4H AMP 29.5652
119 4XBA GMP 36.5217
120 4XBA 5GP 36.5217
Pocket No.: 2; Query (leader) PDB : 5RHN; Ligand: 8BR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5rhn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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