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: 78
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 2BO 0.553846 0.881356
9 TLP 0.553846 0.881356
10 2BK 0.553846 0.881356
11 PP3 0.546875 0.881356
12 PDA 0.546875 0.881356
13 PDD 0.546875 0.881356
14 ILP 0.544118 0.852459
15 33P 0.538462 0.896552
16 IK2 0.538462 0.825397
17 5PA 0.530303 0.825397
18 PLS 0.530303 0.866667
19 PMH 0.530303 0.742857
20 PLP 0.527273 0.767857
21 C6P 0.522388 0.866667
22 PPD 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 CBA 0.5 0.83871
35 PGU 0.5 0.83871
36 7TS 0.5 0.702703
37 EA5 0.5 0.828125
38 3LM 0.5 0.787879
39 PDG 0.5 0.83871
40 7XF 0.5 0.83871
41 9YM 0.493151 0.868852
42 LCS 0.492958 0.675676
43 PMG 0.492958 0.787879
44 DCS 0.492958 0.712329
45 76U 0.486111 0.825397
46 PY6 0.486111 0.787879
47 PL4 0.48 0.854839
48 PSZ 0.479452 0.8
49 N5F 0.479452 0.825397
50 4LM 0.462687 0.725806
51 0JO 0.462687 0.714286
52 AN7 0.461538 0.741379
53 PXG 0.460526 0.866667
54 RW2 0.460526 0.8
55 FOO 0.454545 0.75
56 PL8 0.454545 0.732394
57 GLY PLP 0.454545 0.779661
58 NPL 0.45 0.898305
59 KAM 0.448718 0.825397
60 1D0 0.444444 0.8
61 7B9 0.443038 0.764706
62 2B1 0.443038 0.690141
63 P3D 0.442857 0.85
64 PLP SER 0.441176 0.779661
65 EPC 0.439394 0.789474
66 MP5 0.438596 0.728814
67 EXT 0.432836 0.79661
68 PLP PMP 0.432836 0.770492
69 AQ3 0.426829 0.8125
70 2B6 0.426829 0.662162
71 PLP ALO 0.422535 0.833333
72 MPM 0.414286 0.75
73 KOU 0.408451 0.8
74 SER PLP 0.402778 0.813559
75 HCP 0.402778 0.741935
76 PLP 2TL 0.402778 0.79661
77 Z98 0.4 0.777778
78 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: 229
This union binding pocket(no: 1) in the query (biounit: 4hvk.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.001382 0.46911 None
2 2X2T GAL NGA 0.008386 0.42157 None
3 3WUD GLC GAL 0.007436 0.41669 None
4 1PTR PRB 0.008141 0.40827 None
5 4RJK PYR 0.0004443 0.47294 1.57068
6 3FQ8 PMP 0.007244 0.43016 1.57068
7 1FDJ 2FP 0.001187 0.42422 1.65289
8 1FDJ 13P 0.0005741 0.40855 1.65289
9 3O03 GCO 0.01487 0.40958 1.71821
10 1CKM GTP 0.003392 0.40126 1.81818
11 1RYI GOA 0.002393 0.47718 1.83246
12 2BO4 FLC 0.001523 0.44041 1.83246
13 3K5X P8D 0.001311 0.40874 1.83246
14 2R2N PMP 0.005743 0.40364 1.83246
15 3MCT 3MC 0.002081 0.41493 2.0202
16 3ZRR PXG 0.00003322 0.44887 2.09424
17 1WDA BAG 0.001891 0.41093 2.09424
18 2HGS GSH 0.0004992 0.40946 2.09424
19 4LNL 2BK 0.0000007743 0.48602 2.1021
20 4LNL PLG 0.0001222 0.46008 2.1021
21 4LNL 2BO 0.0001427 0.44755 2.1021
22 3P7I P7I 0.0009769 0.42788 2.18069
23 1U5V ATP 0.02898 0.41724 2.1978
24 4B16 NAG 0.005796 0.4378 2.25564
25 3MAG 3MA 0.001102 0.47405 2.28013
26 4B7E OGA 0.006315 0.4012 2.29226
27 1UF5 CDT 0.0009793 0.41302 2.31023
28 2HW1 FRU 0.006004 0.40209 2.34899
29 3IHB TRS 0.006203 0.45701 2.35602
30 2OAT PFM 0.00006305 0.42192 2.35602
31 3IHB GLU 0.009354 0.4056 2.35602
32 4XFR CIT 0.03383 0.40154 2.35602
33 2Q1A 2KT 0.009731 0.4122 2.38908
34 4COQ SAN 0.00503 0.41112 2.42915
35 1SOW OXL 0.004003 0.43701 2.43902
36 2ZE3 AKG 0.00527 0.40442 2.54545
37 1IYE PGU 0.01096 0.41133 2.589
38 1R37 ETX 0.00633 0.40688 2.59366
39 4AF5 CIT 0.003413 0.41827 2.63158
40 1RZM PEP 0.001667 0.41873 2.66272
41 1RZM E4P 0.005953 0.41428 2.66272
42 2FUE M1P 0.005067 0.41099 2.67176
43 1EYQ NAR 0.002385 0.4071 2.7027
44 3UEC ALA ARG TPO LYS 0.01034 0.40367 2.73973
45 1H16 PYR 0.0007211 0.46328 2.87958
46 4R33 SAH 0.004133 0.43188 2.87958
47 4R33 TRP 0.004133 0.43188 2.87958
48 1T10 F6P 0.001139 0.43162 2.87958
49 3BS8 PMP 0.003132 0.41372 2.87958
50 3KYF 5GP 5GP 0.001657 0.40367 3.0303
51 4USS GSH 0.002739 0.41022 3.07692
52 3I7S PYR 0.01438 0.40347 3.08219
53 2JFV FLC 0.002647 0.42296 3.09278
54 5YAS FAC 0.0005321 0.43492 3.11284
55 1Y7P RIP 0.01381 0.40429 3.13901
56 1FC4 AKB PLP 0.000003279 0.48714 3.14136
57 4WBD CIT 0.0007297 0.46305 3.14136
58 4WBD ADP 0.002059 0.43464 3.14136
59 1YBH P22 0.0011 0.41076 3.14136
60 4AOA IK2 0.0031 0.40119 3.14136
61 2GN3 MAN 0.007402 0.41275 3.1746
62 3SBZ MLI 0.0142 0.41054 3.1746
63 1LYX PGA 0.0006724 0.40358 3.22581
64 3E4O SIN 0.004934 0.40558 3.27869
65 4B9E FAH 0.006004 0.41411 3.32226
66 1OIK AKG 0.008614 0.40119 3.32226
67 3L24 GOA 0.00006653 0.52237 3.40314
68 1JS3 PLP 142 0.0001535 0.43334 3.40314
69 2YKX AKG 0.00357 0.42408 3.40314
70 2NVK NAP 0.003647 0.40532 3.40314
71 1QH9 LAC 0.006791 0.40558 3.44828
72 1G8S MET 0.004006 0.41532 3.47826
73 1WGC SIA GAL BGC 0.02358 0.40699 3.50877
74 4P7U 1PS 0.007469 0.41608 3.57143
75 4BHL ARG 0.005097 0.42117 3.65169
76 3CQ5 PMP 0.002434 0.43775 3.79404
77 1XX4 BAM 0.01451 0.41009 3.83142
78 1GVF PGH 0.002885 0.40933 3.84615
79 3L6R MLI 0.0006621 0.45636 3.9267
80 1A59 CIT 0.001111 0.44644 3.9267
81 2J0W ASP 0.002764 0.42899 3.9267
82 2XRH NIO 0.0006401 0.45701 4
83 1DJ9 KAM 0.00007995 0.46036 4.18848
84 4M5P 23W 0.001351 0.45076 4.18848
85 2YIV NBN 0.002909 0.42801 4.18848
86 4IHQ ADP 0.0008932 0.42334 4.18848
87 2OKK ABU 0.008334 0.41441 4.18848
88 1Z45 GAL 0.002292 0.41328 4.18848
89 2F2U M77 0.0015 0.40665 4.18848
90 2C5S AMP 0.003016 0.40321 4.18848
91 4LIT AKG 0.00641 0.40093 4.18848
92 4JCA CIT 0.002818 0.45356 4.19162
93 3UBW 6SP 0.0003352 0.53174 4.21456
94 3HZL 6PC 0.00502 0.43229 4.28212
95 3WCS MAN NAG 0.0008166 0.43095 4.33071
96 3F81 STT 0.01019 0.4175 4.37158
97 3R51 MMA 0.004572 0.43424 4.375
98 1YOA FMN 0.02685 0.41203 4.40252
99 3SQG COM 0.005412 0.43929 4.45026
100 2VQ5 HBA 0.003553 0.42418 4.47761
101 2VQ5 LDP 0.01511 0.40924 4.47761
102 3SCH TB6 0.001274 0.43643 4.54545
103 1ZZ7 S0H 0.004589 0.40137 4.54545
104 1U08 PLP 0.0001294 0.48165 4.71204
105 1GJW GLC 0.0004525 0.46365 4.71204
106 2X5F PLP 0.002354 0.42465 4.71204
107 2NCD ADP 0.002581 0.4171 4.71204
108 4KCT PYR 0.001665 0.41304 4.71204
109 4G1V FAD 0.00864 0.41185 4.71204
110 1TDF NAP 0.01227 0.4384 4.74684
111 1TDF FAD 0.00974 0.42862 4.74684
112 1UUY PPI 0.003544 0.43956 4.79042
113 2OI2 DP6 0.001142 0.40385 4.79452
114 1HFA PIO 0.0004401 0.51841 4.84429
115 3TKA CTN 0.00144 0.47901 4.89914
116 3A8U PLP 0.001764 0.44713 4.97382
117 1GPJ CIT 0.001468 0.43382 4.97382
118 3TFC PEP 0.004567 0.40146 4.97382
119 3ITJ CIT 0.006708 0.44082 5.02959
120 2ZC0 PMP 0.0008463 0.41325 5.2356
121 3R6K FUC GAL GLA 0.007459 0.40995 5.2459
122 2QCX PF1 0.003336 0.41254 5.32319
123 1AUA BOG 0.002067 0.41505 5.40541
124 2B7N NTM 0.002718 0.41618 5.49451
125 2ZWS PLM 0.008726 0.43803 5.49738
126 1ZUW DGL 0.001411 0.41578 5.49738
127 3CBG 4FE 0.002981 0.45233 5.60345
128 3CBG FER 0.01828 0.40524 5.60345
129 1SC3 MLI 0.001493 0.44877 5.61798
130 2YD6 FLC 0.009549 0.42789 5.66038
131 1U3I GSH 0.002932 0.41483 5.6872
132 3T2W BTN 0.004007 0.40208 5.7377
133 3PD6 PMP 0.0005246 0.45352 5.75916
134 1PEA ACM 0.001268 0.45202 5.75916
135 3PDB PMP 0.0005601 0.44266 5.75916
136 3VP6 HLD 0.00002911 0.42157 5.75916
137 1QO0 BMD 0.00849 0.40145 5.75916
138 4W6Z ETF 0.0008121 0.47026 5.76369
139 3WUC GLC GAL 0.00814 0.40827 5.83942
140 2XI7 XI7 0.006377 0.44524 5.97826
141 1O9U ADZ 0.001339 0.45984 6
142 1G0V NAG 0.0003502 0.52816 6.07903
143 1WRA PC 0.003335 0.42539 6.16883
144 1Z42 HBA 0.002473 0.47577 6.21302
145 1Z44 NPO 0.007774 0.44069 6.21302
146 3BWN PMP 0.001585 0.42435 6.28272
147 2WCI GSH 0.002065 0.42106 6.28272
148 4ME6 ADP 0.003845 0.41002 6.28272
149 3QDY CBS 0.0003523 0.46844 6.29371
150 3QDY A2G GAL 0.006552 0.41922 6.29371
151 3QDX A2G GAL 0.009445 0.4119 6.29371
152 3QDV NDG 0.01612 0.40118 6.29371
153 3SHR CMP 0.001862 0.40389 6.35452
154 1M1B SPV 0.001564 0.42599 6.44068
155 1V7R CIT 0.01115 0.42347 6.45161
156 2J5V PCA 0.01923 0.40555 6.53951
157 1C1L GAL BGC 0.004429 0.41995 6.56934
158 4A3X LAT 0.0008961 0.46821 6.60793
159 3B8I OXL 0.003254 0.45042 6.62021
160 2VKL MLT 0.0298 0.40181 6.66667
161 1JAC AMG 0.006466 0.4354 6.76692
162 4E3Q PMP 0.0002233 0.47135 6.80628
163 1X54 4AD 0.004381 0.41972 6.80628
164 1WYV PLP AOA 0.0007167 0.41768 6.80628
165 3GTD MLI 0.004566 0.40697 6.80628
166 1KC7 PPR 0.01134 0.40189 6.80628
167 2V5E SCR 0.008163 0.4303 6.93069
168 2PTZ PAH 0.0001713 0.46233 7.17593
169 1JGS SAL 0.004179 0.45496 7.24638
170 1DFO PLG 0.00002694 0.54585 7.32984
171 2R5C C6P 0.0002096 0.423 7.32984
172 2R5E QLP 0.0002121 0.42236 7.32984
173 2Q8H TF4 0.01192 0.41421 7.32984
174 1ULE GLA GAL NAG 0.003118 0.43406 7.33333
175 1HQL GLA MBG 0.002933 0.42785 7.393
176 1H9G COA MYR 0.001867 0.43824 7.40741
177 3VPD BUA 0.007429 0.44405 7.47331
178 3VPD CIT 0.01216 0.42156 7.47331
179 1UJ5 5RP 0.001178 0.40196 7.48899
180 1AX2 NDG GAL 0.002142 0.41444 7.53138
181 4DN8 BMA 0.004176 0.41455 7.69231
182 1I0Z OXM 0.01132 0.41529 7.80781
183 1RQH PYR 0.009519 0.40526 7.8534
184 1P9B HDA 0.00189 0.42263 8.11518
185 1VJO PLP 0.00004612 0.47415 8.37696
186 4BA5 PXG 0.0004047 0.43267 8.37696
187 4FL0 PLP 0.00292 0.41113 8.37696
188 3KJQ B94 0.00096 0.40624 8.42105
189 4CCN OGA 0.00568 0.40888 8.57143
190 3ZGE ASP 0.01622 0.40105 8.63874
191 2YLD CMO 0.004967 0.41136 8.66142
192 1V6A TRE 0.003977 0.40942 8.73494
193 3UDG TMP 0.002908 0.44368 8.9701
194 4JE5 PMP 0.003749 0.41625 9.1623
195 4JE5 PLP 0.004132 0.41443 9.1623
196 2E1A MSE 0.003212 0.40216 9.33333
197 1CTU ZEB 0.0003345 0.40054 9.52381
198 4JP3 CIT 0.0009164 0.40281 9.62343
199 2AEB ABH 0.02006 0.40293 9.93789
200 2FYF PLP 0.000008978 0.54783 9.94764
201 1T0S BML 0.002266 0.44044 10.4651
202 1H0C AOA 0.003661 0.4236 10.4712
203 1H8G CHT 0.01202 0.43063 10.5263
204 3I6B KDO 0.00399 0.40378 10.5556
205 2X5D PLP 0.00142 0.42807 11.2565
206 2Z9V PXM 0.002585 0.43647 11.5183
207 3E2Y PMP 0.0001535 0.46827 12.3037
208 1SS4 GSH 0.01943 0.41671 12.4183
209 1UWZ THU 0.001262 0.42811 12.5
210 1B74 DGN 0.01189 0.40729 12.5984
211 3S9K CIT 0.002735 0.46959 12.7119
212 2VWT PYR 0.001759 0.43765 13.4831
213 2WCV FUC 0.0009756 0.42188 13.5714
214 1Y1A GSH 0.0001449 0.542 14.2077
215 4LO6 SIA GAL 0.003116 0.4303 14.2105
216 4M2K PLP 0.0001351 0.49192 14.3979
217 2BOI MFU 0.000508 0.43907 15.9292
218 2XBN PMP 0.0000522 0.5423 16.2304
219 4F8L GAL 0.0005779 0.50038 17.2414
220 1NME 159 0.002308 0.4485 17.8082
221 4AZJ SEP PLP 0.0002983 0.41199 19.3717
222 4M1U A2G MBG 0.007191 0.40081 20
223 2FWP ICR 0.007548 0.42294 20.2186
224 2FWP CIT 0.01131 0.41075 20.2186
225 3WGC PLG 0.0001671 0.44646 21.7009
226 3BY8 MLT 0.002419 0.43155 27.4648
227 1LW4 PLP 0.0002024 0.49515 27.6657
228 1LW4 TLP 0.0002543 0.49515 27.6657
229 2XUM OGA 0.008055 0.40242 40
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