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Receptor
PDB id Resolution Class Description Source Keywords
4HVK 1.43 Å EC: 2.8.1.7 CRYSTAL STRUCTURE AND FUNCTIONAL STUDIES OF AN UNUSUAL L-CYS DESULFURASE FROM ARCHAEOGLOBUS FULGIDUS. ARCHAEOGLOBUS FULGIDUS TRANSFERASE AND ISCS TRANSFERASE
Ref.: CRYSTAL STRUCTURE AND FUNCTIONAL STUDIES OF AN UNUS L-CYSTEINE DESULFURASE FROM ARCHAEOGLOBUS FULGIDUS. DALTON TRANS V. 42 3092 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:401;
A:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:402;
Invalid;
none;
submit data
35.453 Cl [Cl-]
PG4 A:405;
A:406;
A:407;
A:408;
A:409;
A:410;
A:411;
A:412;
A:413;
A:414;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
PMP A:404;
Valid;
none;
submit data
248.173 C8 H13 N2 O5 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HVK 1.43 Å EC: 2.8.1.7 CRYSTAL STRUCTURE AND FUNCTIONAL STUDIES OF AN UNUSUAL L-CYS DESULFURASE FROM ARCHAEOGLOBUS FULGIDUS. ARCHAEOGLOBUS FULGIDUS TRANSFERASE AND ISCS TRANSFERASE
Ref.: CRYSTAL STRUCTURE AND FUNCTIONAL STUDIES OF AN UNUS L-CYSTEINE DESULFURASE FROM ARCHAEOGLOBUS FULGIDUS. DALTON TRANS V. 42 3092 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4R5F - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 4HVK - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
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 4R5F - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 4HVK - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A9Y Ki = 9.6 mM CYS C3 H7 N O2 S C([C@@H](C....
2 3A9Z - SLP C3 H6 O2 Se C(C[SeH])C....
3 4R5F - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 4HVK - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PMP; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 PMP 1 1
2 PXP 0.7 0.888889
3 GT1 0.673077 0.793103
4 PLG 0.57377 0.866667
5 IN5 0.57377 0.912281
6 P1T 0.571429 0.825397
7 PLR 0.557692 0.781818
8 2BK 0.553846 0.881356
9 2BO 0.553846 0.881356
10 TLP 0.553846 0.881356
11 PDD 0.546875 0.881356
12 PP3 0.546875 0.881356
13 PDA 0.546875 0.881356
14 ILP 0.544118 0.852459
15 IK2 0.538462 0.825397
16 33P 0.538462 0.896552
17 PMH 0.530303 0.742857
18 5PA 0.530303 0.825397
19 PLS 0.530303 0.866667
20 PLP 0.527273 0.767857
21 PPD 0.522388 0.866667
22 C6P 0.522388 0.866667
23 ORX 0.521127 0.854839
24 PXM 0.52 0.735849
25 PZP 0.517857 0.836364
26 PLA 0.514706 0.8125
27 PY5 0.514706 0.8125
28 PL2 0.514286 0.84127
29 QLP 0.514286 0.815385
30 PE1 0.513889 0.854839
31 PPG 0.513514 0.825397
32 P0P 0.508772 0.8
33 HEY 0.507042 0.8125
34 PDG 0.5 0.83871
35 CBA 0.5 0.83871
36 EA5 0.5 0.828125
37 3LM 0.5 0.787879
38 7XF 0.5 0.83871
39 7TS 0.5 0.702703
40 PGU 0.5 0.83871
41 9YM 0.493151 0.868852
42 DCS 0.492958 0.712329
43 PMG 0.492958 0.787879
44 LPI 0.492958 0.776119
45 LCS 0.492958 0.675676
46 76U 0.486111 0.825397
47 PY6 0.486111 0.787879
48 PL4 0.48 0.854839
49 PSZ 0.479452 0.8
50 N5F 0.479452 0.825397
51 0JO 0.462687 0.714286
52 4LM 0.462687 0.725806
53 AN7 0.461538 0.741379
54 PXG 0.460526 0.866667
55 RW2 0.460526 0.8
56 FOO 0.454545 0.75
57 PL8 0.454545 0.732394
58 NPL 0.45 0.898305
59 FEV 0.449275 0.714286
60 KAM 0.448718 0.825397
61 RMT 0.448718 0.765625
62 1D0 0.444444 0.8
63 2B1 0.443038 0.690141
64 7B9 0.443038 0.764706
65 P3D 0.442857 0.85
66 EVM 0.442857 0.786885
67 EPC 0.439394 0.789474
68 MP5 0.438596 0.728814
69 PLP CYS 0.43662 0.836066
70 EXT 0.432836 0.79661
71 AQ3 0.426829 0.8125
72 2B6 0.426829 0.662162
73 MPM 0.414286 0.75
74 F0G 0.414286 0.762712
75 PLP 2TL 0.410959 0.85
76 KOU 0.408451 0.8
77 PLP SEP 0.405405 0.85
78 PLP BH2 0.405405 0.85
79 SEP PLP 0.405405 0.85
80 HCP 0.402778 0.741935
81 LEU PLP 0.4 0.822581
82 Z98 0.4 0.777778
83 PFM 0.4 0.770492
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HVK; Ligand: PMP; Similar sites found with APoc: 145
This union binding pocket(no: 1) in the query (biounit: 4hvk.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2OGA PGU 1.3089
2 2TPL HPP 1.57068
3 3FQ8 PMP 1.57068
4 6ECG PM9 1.57068
5 4R5Z SIN 1.63488
6 4R5Z PMP 1.63488
7 4E1O PLP PVH 1.83246
8 2R2N PMP 1.83246
9 2R2N KYN 1.83246
10 3ZRR PXG 2.09424
11 5W70 9YM 2.09424
12 1ZC9 PMP 2.09424
13 1MLY ACZ PLP 2.09424
14 4LNL PLG 2.1021
15 4LNL 2BK 2.1021
16 4LNL 2BO 2.1021
17 5GVL GI8 2.35602
18 5GVL PLG 2.35602
19 5U23 TQP 2.35602
20 4ZM4 P3B 2.35602
21 4ZM4 PLP 2.35602
22 6CBN OZY 2.35602
23 4RKC PMP 2.35602
24 2FNU PMP UD1 2.4
25 6BKA FMN 2.40642
26 5YKT PMP 2.6178
27 3EI9 PL6 2.6178
28 4ZSY RW2 2.6178
29 1LC8 33P 2.6178
30 1O69 X04 2.6178
31 4UOX PLP 2.6178
32 6CBO DOW 2.6178
33 4UOX PUT 2.6178
34 4LRZ ADP 2.8436
35 1PMO PLR 2.87958
36 3BS8 PMP 2.87958
37 5M3Z PLP 2.87958
38 5M3Z PY6 2.87958
39 5M3Z NLE 2.87958
40 5ICE SAH 2.87958
41 1FC4 AKB PLP 3.14136
42 5G4J EXT 3.14136
43 5KGS 6SR 3.14136
44 4AOA IK2 3.14136
45 2JG1 TA6 3.14136
46 2GN3 MAN 3.1746
47 2GN3 MMA 3.1746
48 1JS3 PLP 142 3.40314
49 1OXO IK2 3.40314
50 1W78 PD8 3.40314
51 5W19 9TD 3.40314
52 3FRK TQP 3.48525
53 4BHL ARG 3.65169
54 4K2M O1G 3.66492
55 3CQ5 PMP 3.79404
56 3NUB UD0 3.89972
57 6DND PLP 3.9267
58 2HOX P1T 3.9267
59 4UHO PLP 3.9267
60 4ADC PLP 3.9267
61 2V2V V12 4.05904
62 3CR3 ADP 4.13223
63 1DJ9 KAM 4.18848
64 6C8T EQJ 4.18848
65 6C92 EQJ 4.18848
66 6C9B EGV 4.18848
67 6EWR PMP 4.18848
68 1GDE GLU PLP 4.45026
69 1U08 PLP 4.71204
70 1MDZ PLP 4.71204
71 1MDZ DCS 4.71204
72 1AJS PLA 4.71204
73 1B9I PXG 4.71204
74 2UUU PL3 4.71204
75 2UUU FAD 4.71204
76 2X5F PLP 4.71204
77 3WBZ ATP 4.79705
78 4RSZ CPT 4.80769
79 3A8U PLP 4.97382
80 5G09 6DF 4.97382
81 1RF6 GPJ 4.97382
82 1RF6 S3P 4.97382
83 3ITJ CIT 5.02959
84 2PQB GG9 5.16854
85 5W71 9YM 5.2356
86 5W71 PLP 5.2356
87 1SFF IK2 5.2356
88 2ZC0 PMP 5.2356
89 4M52 FAD 5.36481
90 1VLJ NAP 5.65111
91 3PD6 PMP 5.75916
92 4B98 PXG 5.75916
93 3PDB PMP 5.75916
94 3VP6 HLD 5.75916
95 6FYQ PLP 6.02094
96 5K8B PDG 6.28272
97 3BWN PMP 6.28272
98 3BWN PMP PHE 6.28272
99 1C7O PPG 6.28272
100 4WXG 2BO 6.30841
101 2IW1 U2F 6.41711
102 4E3Q PMP 6.80628
103 1TOI HCI 6.80628
104 1WYV PLP AOA 6.80628
105 2WK9 PLG 7.06806
106 2WK9 PLP 7.06806
107 2CJH AKG 7.06806
108 2R5C C6P 7.32984
109 5WYF ILP 7.32984
110 1DFO PLG 7.32984
111 3PNL ADP 7.32984
112 2R5E QLP 7.32984
113 6CZY PMP 8.28729
114 1VJO PLP 8.37696
115 4FL0 PLP 8.37696
116 3DR4 G4M 8.37696
117 4BA5 PXG 8.37696
118 2ZYJ PGU 8.56423
119 5DDW 5B6 8.63874
120 4JE5 PLP 9.1623
121 1BZL GCG 9.1623
122 4JE5 PMP 9.1623
123 6C3C EJ1 9.42408
124 2FYF PLP 9.94764
125 1UU1 PMP HSA 10.7463
126 2X5D PLP 11.2565
127 5TXR PLP 11.5183
128 2Z9V PXM 11.5183
129 5VEQ PMP 12.3037
130 1GEX PLP HSA 12.3596
131 1M7Y PPG 12.8272
132 1GCK ASP PLP 13.6126
133 4ZAH T5K 14.1414
134 4M2K PLP 14.3979
135 2XBN PMP 16.2304
136 3B8X G4M 17.801
137 6CD1 PLS 18.0628
138 6CD1 PLG 18.0628
139 4AZJ SEP PLP 19.3717
140 4M1U A2G MBG 20
141 3WGC PLG 21.7009
142 1ELU PDA 25.6544
143 1ELU CSS 25.6544
144 1LW4 PLP 27.6657
145 1LW4 TLP 27.6657
Pocket No.: 2; Query (leader) PDB : 4HVK; Ligand: PMP; 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: 4hvk.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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