Receptor
PDB id Resolution Class Description Source Keywords
4MRP 2.5 Å NON-ENZYME: TRANSPORT STRUCTURE OF A BACTERIAL ATM1-FAMILY ABC TRANSPORTER NOVOSPHINGOBIUM AROMATICIVORANS MEMBRANE PROTEIN SUBSTRATE EXPORTER HEAVY METAL RESISTANCEMEMBRANE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR HEAVY METAL DETOXIFICATION BY ATM1-TYPE ABC EXPORTER. SCIENCE V. 343 1133 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:705;
B:704;
A:704;
B:705;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
GSH A:703;
B:703;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
LDA B:702;
B:701;
A:702;
A:701;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
229.402 C14 H31 N O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MRP 2.5 Å NON-ENZYME: TRANSPORT STRUCTURE OF A BACTERIAL ATM1-FAMILY ABC TRANSPORTER NOVOSPHINGOBIUM AROMATICIVORANS MEMBRANE PROTEIN SUBSTRATE EXPORTER HEAVY METAL RESISTANCEMEMBRANE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR HEAVY METAL DETOXIFICATION BY ATM1-TYPE ABC EXPORTER. SCIENCE V. 343 1133 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4MRP - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4MRP - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4MRP - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MRP; Ligand: GSH; Similar sites found: 257
This union binding pocket(no: 1) in the query (biounit: 4mrp.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.001874 0.43283 None
2 4V2O CLQ 0.02627 0.4086 None
3 4WG0 CHD 0.005953 0.40642 None
4 1S8G DAO 0.01646 0.41643 0.325733
5 1HK8 DGT 0.04347 0.40471 0.826446
6 3KJS DQ1 0.0243 0.42816 1.15163
7 3KJS NAP 0.01583 0.42816 1.15163
8 5CX6 CDP 0.005016 0.42525 1.30293
9 5KOR GDP 0.01805 0.4241 1.34357
10 1BUC CAA 0.0276 0.40417 1.56658
11 2C0U FAD NBT 0.03889 0.41633 1.59453
12 3AHO 3A2 0.02735 0.40847 1.59574
13 2Q1H AS4 0.01452 0.4311 1.6
14 2EW5 Y12 0.004463 0.44504 1.65746
15 1JR8 FAD 0.01919 0.42841 1.7094
16 2Z7I 742 0.01245 0.46392 1.76471
17 5GIC DLC 0.006111 0.44404 1.79153
18 5HGR 45D 0.01201 0.44774 1.84615
19 5F8F SFG 0.01677 0.409 1.85676
20 2HFK E4H 0.01456 0.41492 1.88088
21 4IGH ORO 0.01106 0.43884 1.88172
22 4IGH 1EA 0.01106 0.43884 1.88172
23 4IGH FMN 0.01106 0.43884 1.88172
24 4P42 PEE 0.01091 0.44083 1.89873
25 2ZXG S23 0.04276 0.41231 1.9544
26 3DWB RDF 0.024 0.40933 1.9544
27 3KFC 61X 0.01077 0.44976 1.97628
28 4ASE AV9 0.0174 0.42289 1.983
29 2CIX CEJ 0.002728 0.40136 2.00669
30 2ZCQ B65 0.04124 0.41448 2.04778
31 1BZL GCG 0.01159 0.45652 2.05761
32 4ZBR NPS 0.0158 0.41473 2.05832
33 4ZBR DIF 0.0165 0.41473 2.05832
34 3V1V GST 0.01113 0.43701 2.07852
35 5IR4 ZPE 0.04821 0.40525 2.11726
36 1MID LAP 0.01992 0.41217 2.1978
37 4UWJ 7L5 0.03143 0.43378 2.2113
38 4UWJ MYA 0.03143 0.43378 2.2113
39 1N83 CLR 0.01609 0.40564 2.22222
40 4U0I 0LI 0.04078 0.40469 2.22222
41 3FEI CTM 0.03616 0.41078 2.24719
42 3V49 PK0 0.002991 0.46778 2.25564
43 4PFC 2QX 0.01332 0.42894 2.28013
44 1QCI ADE 0.0223 0.40287 2.29008
45 3FWN ATR 0.0376 0.41956 2.29167
46 3FWN 6PG 0.02145 0.41836 2.29167
47 5UV1 0FV 0.0102 0.4053 2.30643
48 3ET3 ET1 0.007861 0.4388 2.39726
49 4UHL VFV 0.02119 0.40392 2.46637
50 1G0N NDP 0.0397 0.41229 2.4735
51 4IS0 1R4 0.03519 0.40739 2.48963
52 5IKH 6BW 0.006476 0.4571 2.54545
53 5MBC FMN 0.009348 0.4211 2.54958
54 4XVX P33 FDA 0.001095 0.50015 2.57069
55 4XVX P6G FDA 0.01286 0.43877 2.57069
56 3SHZ 5CO 0.01108 0.43164 2.59366
57 3EWK FAD 0.01999 0.4247 2.64317
58 1MT1 AG2 0.00457 0.41942 2.65487
59 3ZS7 ATP 0.01381 0.43749 2.66667
60 2YVE MBT 0.02201 0.41882 2.7027
61 1MOQ GLP 0.02126 0.40402 2.71739
62 3L0E G58 0.003487 0.46793 2.7668
63 1RX0 2MC 0.03116 0.40085 2.79898
64 3AQT RCO 0.001552 0.40559 2.85714
65 4KWD JF2 0.01199 0.42768 2.86624
66 4RC8 STE 0.005777 0.45864 2.9316
67 4F97 GDP 0.008984 0.42298 2.9316
68 3I51 6PL 0.03599 0.41456 2.96296
69 4OYA 1VE 0.02467 0.44121 2.97872
70 5E7V M7E 0.008782 0.43329 3
71 5LGA 6VH 0.02783 0.42386 3
72 4OKZ 3E9 0.00598 0.43083 3.0137
73 3F5K CE5 0.04882 0.40539 3.1185
74 1KPH 10A 0.01728 0.40705 3.13589
75 1M2T ADE 0.02277 0.41388 3.14961
76 1OQC FAD 0.01389 0.4362 3.2
77 2ALG HP6 0.004125 0.45612 3.26087
78 2ALG DAO 0.004125 0.45612 3.26087
79 2E2R 2OH 0.04684 0.41776 3.27869
80 1IM8 SAI 0.03819 0.40763 3.27869
81 3EBL GA4 0.01111 0.43274 3.28767
82 5MW4 5JU 0.01741 0.43367 3.29341
83 5D59 78M 0.009834 0.43873 3.31263
84 1BWO LPC 0.01912 0.4252 3.33333
85 2LBD REA 0.02246 0.40487 3.37079
86 2YNE NHW 0.02893 0.44695 3.38542
87 2YNE YNE 0.02893 0.44695 3.38542
88 2YNC YNC 0.01059 0.44563 3.38542
89 3WH1 NAG NAG NAG NAG 0.008061 0.4624 3.39806
90 3EE4 MYR 0.001276 0.47665 3.40557
91 5DX3 EST 0.002631 0.45637 3.44828
92 5DXG EST 0.004033 0.44727 3.44828
93 5DXE EST 0.03359 0.4042 3.44828
94 2QA8 GEN 0.004683 0.44605 3.48837
95 4U0S ADP 0.01271 0.42522 3.48837
96 2QZO KN1 0.02619 0.4181 3.48837
97 5HYR EST 0.03193 0.40615 3.48837
98 1YKD CMP 0.03007 0.40478 3.51759
99 4TUZ 36J 0.002582 0.44631 3.52941
100 4MGB XDH 0.003571 0.44197 3.52941
101 4MG9 27K 0.003429 0.43466 3.52941
102 4MG7 27H 0.0262 0.41763 3.52941
103 1IID NHM 0.01435 0.44335 3.5545
104 5TIV A3P 0.0241 0.43735 3.55731
105 2BJ4 OHT 0.02537 0.41964 3.57143
106 1NHZ 486 0.02916 0.41602 3.57143
107 2V6G NAP 0.04151 0.40617 3.57143
108 5VZ0 2BA 0.01732 0.4198 3.58306
109 4QHP 32Q 0.04687 0.40521 3.58306
110 4TV1 36M 0.004943 0.43419 3.58566
111 3UUD EST 0.02766 0.41231 3.58566
112 2QE4 JJ3 0.03023 0.42607 3.62903
113 3CV9 VDX 0.00471 0.44857 3.64078
114 3A51 VDY 0.009162 0.42811 3.64964
115 5K13 6Q7 0.01763 0.40752 3.65854
116 2B8W ALF 5GP 0.04138 0.4006 3.65854
117 4CW5 FMN 0.0204 0.40251 3.74449
118 3BJC WAN 0.01168 0.42128 3.74593
119 2O1V ADP 0.02904 0.40836 3.74593
120 4XRZ SI6 0.02693 0.40961 3.75783
121 3R9C ECL 0.0375 0.4017 3.82775
122 1FCZ 156 0.005796 0.44165 3.82979
123 5JKG 6LF 0.009703 0.44293 3.85852
124 1N4H REA 0.008762 0.42421 3.861
125 4OIC A8S 0.04043 0.40321 3.86473
126 4LSJ LSJ 0.0145 0.40317 3.87597
127 2AX9 BHM 0.008218 0.45414 3.90625
128 4P6X HCY 0.02251 0.40642 3.92157
129 3BQD DAY 0.01502 0.40595 3.92157
130 4GV4 MEJ 0.03923 0.40284 3.92157
131 3SXF BK5 0.01903 0.4201 3.92562
132 1W2Y DUN 0.03376 0.41317 3.93013
133 1W96 S1A 0.0422 0.40575 3.97112
134 5EKO N17 0.007575 0.43711 4.04313
135 5F5N 5VD 0.003512 0.45942 4.15225
136 1Q1Y BB2 0.003644 0.44909 4.18848
137 5JNN 6LM 0.02247 0.43188 4.21053
138 1RP0 AHZ 0.04148 0.40181 4.22535
139 3GKJ HC3 0.04096 0.40365 4.31034
140 3CR4 PNT 0.01387 0.42563 4.34783
141 4NAT 2W5 0.02462 0.41341 4.375
142 1XRO LEU 0.04804 0.42041 4.43686
143 2QZT PLM 0.03192 0.41942 4.5045
144 5APJ 76E 0.03268 0.42368 4.51128
145 5APK 76E 0.03813 0.40754 4.5283
146 5JFL NAD 0.04423 0.41514 4.58015
147 4V24 GYR 0.02716 0.42749 4.58221
148 3RGA ILD 0.01948 0.4196 4.59364
149 4XB4 45D 0.01406 0.43928 4.60526
150 4B52 RDF 0.03305 0.40197 4.60526
151 2Z6D FMN 0.008002 0.43349 4.61538
152 3BEJ MUF 0.004384 0.4408 4.62185
153 3KP6 SAL 0.00462 0.41347 4.63576
154 3DCT 064 0.002457 0.47139 4.68085
155 2VHW NAI 0.04826 0.40775 4.77454
156 3G9E RO7 0.03498 0.40195 4.79705
157 5V13 JH3 0.03236 0.41505 4.86111
158 4OIV XX9 0.01752 0.42773 4.86726
159 3UST FAD 0.02338 0.41963 4.86891
160 1J1R ADE 0.0164 0.40797 4.98084
161 5DEY 59T 0.03949 0.41815 5.05051
162 5NTW 98N 0.0127 0.44039 5.05837
163 1M13 HYF 0.02054 0.43307 5.06329
164 1BKC INN 0.0241 0.4038 5.07812
165 5SVV FMN 0.004932 0.46095 5.10949
166 1UBY DMA 0.005071 0.43449 5.37459
167 4QJL COA 0.03075 0.40199 5.53191
168 3NMV PYV 0.02532 0.41188 5.55556
169 5K52 OCD 0.00333 0.46887 5.66038
170 5IXK 6EW 0.02686 0.41506 5.70175
171 4ZOM 4Q3 0.01318 0.42647 5.77778
172 3LEO GSH 0.04878 0.40267 5.80645
173 3OJI PYV 0.01987 0.42833 5.82011
174 1YOK P6L 0.04041 0.42525 5.85938
175 3D78 NBB 0.02405 0.42373 5.88235
176 5V3Y 5V8 0.00638 0.43285 5.94406
177 5JO1 6LM 0.03687 0.40518 5.94595
178 4GCZ FMN 0.02958 0.41328 5.97403
179 3P0K FAD 0.04574 0.4058 6.01504
180 2FP2 TSA 0.01413 0.43346 6.0241
181 5UNJ RJW 0.01468 0.42704 6.12245
182 5L7G 6QE 0.006619 0.44249 6.22951
183 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.02161 0.41066 6.22951
184 1L6O SER LEU LYS LEU MET THR THR VAL 0.01736 0.41495 6.31579
185 4C2X NHW 0.006782 0.46048 6.34146
186 3AHQ FAD 0.007999 0.43708 6.35179
187 4UBS DIF 0.001514 0.41588 6.36132
188 2BTO GTP 0.02395 0.42104 6.48148
189 4M8E 29V 0.005446 0.44838 6.49351
190 4POJ 2VP 0.01206 0.42365 6.49351
191 5LWY OLB 0.004457 0.42406 6.50685
192 1DB1 VDX 0.00515 0.46075 6.56371
193 1ZDT PEF 0.01801 0.43727 6.639
194 1YYE 196 0.002445 0.45235 6.71642
195 1DNP FAD 0.03073 0.40381 6.79405
196 2PX6 DH9 0.02546 0.42084 6.84039
197 3ANP DCC 0.01056 0.44067 6.86275
198 3ANP DAO 0.01754 0.41382 6.86275
199 4UY1 TJM 0.01408 0.42246 6.87023
200 3O7J 2AL 0.02752 0.4025 6.87831
201 5K7H IVC 0.02303 0.42476 6.92641
202 3QCP FAD 0.03075 0.42314 7.02128
203 3T03 3T0 0.002441 0.45025 7.04225
204 3KJD 78P 0.01942 0.42265 7.06522
205 5C9J STE 0.002542 0.46174 7.07071
206 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.007826 0.43909 7.07071
207 2AK3 AMP 0.0127 0.40835 7.07965
208 3WCA FPS 0.03496 0.41157 7.12329
209 3JRS A8S 0.03298 0.41129 7.21154
210 2GTE VA 0.04628 0.40745 7.25806
211 5L92 C0R 0.01777 0.4197 7.31707
212 5L92 MLA 0.01369 0.4197 7.31707
213 1FM9 9CR 0.009875 0.42157 7.35294
214 3H0A 9RA 0.01102 0.41385 7.35294
215 3QQA TCH 0.01791 0.42929 7.40741
216 3IQE H4M 0.008051 0.44283 7.42049
217 3IQE F42 0.01445 0.43781 7.42049
218 5X80 SAL 0.03593 0.40705 7.5
219 5MDH NAD 0.02731 0.42479 7.50751
220 2A3I C0R 0.009163 0.42286 7.50988
221 5B4B LP5 0.03145 0.4096 7.66129
222 5H3A UMP 0.01568 0.4003 7.77385
223 5X4Q 7Z6 0.02974 0.41082 7.80142
224 4X6F 3XU 0.04196 0.40396 7.82918
225 3MBG FAD 0.02005 0.42942 7.91367
226 5UR1 YY9 0.01761 0.43579 8.03859
227 3FS1 MYR 0.01233 0.42289 8.26087
228 2J7T 274 0.04377 0.40928 8.27815
229 1SAY PYR 0.04897 0.4073 8.31025
230 3GFZ FMN 0.02139 0.41676 8.46906
231 5U1M ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.0411 0.40965 8.57143
232 3O55 FAD 0.01434 0.44025 8.8
233 1U3R 338 0.02105 0.42234 9.12863
234 4J24 EST 0.002273 0.45826 9.16667
235 2YJD YJD 0.003197 0.44689 9.16667
236 3OLL EST 0.02133 0.41899 9.16667
237 5EY0 GTP 0.03437 0.40164 9.85401
238 5MES 7LT 0.0122 0.40224 9.87654
239 1XXA ARG 0.01124 0.40205 10.2564
240 3U5S FAD 0.003674 0.45437 10.3175
241 5CXI 5TW 0.007497 0.43482 10.3448
242 2WCJ M21 0.03902 0.41458 10.6383
243 4WQ2 3SU 0.008483 0.42142 10.9827
244 2YLD CMO 0.006286 0.41848 11.0236
245 4URX FK1 0.003365 0.41199 12.4324
246 5MWE TCE 0.02171 0.40291 12.8571
247 5DKK FMN 0.006323 0.44765 13.1034
248 5CSD ACD 0.04568 0.40852 13.2075
249 5UI2 EQ3 0.0365 0.41548 13.5647
250 4OGN 2U5 0.02358 0.41457 15.2381
251 4WT2 3UD 0.04833 0.41178 15.2381
252 1YP1 LYS ASN LEU 0.02049 0.40297 15.8416
253 5DJT FMN 0.007008 0.44165 18.0328
254 2XN3 ID8 0.009252 0.41989 20
255 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.03571 0.41585 21.7105
256 4C2V YJA 0.04407 0.41924 22.7273
257 5X8Q 82R 0.02496 0.41947 40.9091
Pocket No.: 2; Query (leader) PDB : 4MRP; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4mrp.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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