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Receptor
PDB id Resolution Class Description Source Keywords
2E7Z 1.26 Å EC: 4.2.1.71 ACETYLENE HYDRATASE FROM PELOBACTER ACETYLENICUS PELOBACTER ACETYLENICUS TUNGSTOPROTEIN DMSO REDUCTASE FAMILY IRON-SULFUR-CLUSTER
Ref.: STRUCTURE OF THE NON-REDOX-ACTIVE TUNGSTEN/[4FE:4S] ACETYLENE HYDRATASE PROC.NATL.ACAD.SCI.USA V. 104 3073 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1003;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MGD A:801;
A:802;
Valid;
Valid;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
MPD A:1004;
A:1005;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NA A:1001;
Part of Protein;
none;
submit data
22.99 Na [Na+]
SF4 A:800;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
W A:803;
Part of Protein;
none;
submit data
183.84 W [W+6]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E7Z 1.26 Å EC: 4.2.1.71 ACETYLENE HYDRATASE FROM PELOBACTER ACETYLENICUS PELOBACTER ACETYLENICUS TUNGSTOPROTEIN DMSO REDUCTASE FAMILY IRON-SULFUR-CLUSTER
Ref.: STRUCTURE OF THE NON-REDOX-ACTIVE TUNGSTEN/[4FE:4S] ACETYLENE HYDRATASE PROC.NATL.ACAD.SCI.USA V. 104 3073 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2E7Z - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2E7Z - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2E7Z - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MGD; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 MGD 1 1
2 PGD O 0.706349 0.954023
3 2MD 0.694215 1
4 G1R 0.636364 0.880952
5 GP3 0.635514 0.892857
6 GNH 0.623853 0.880952
7 GSP 0.616071 0.894118
8 GDP 0.614679 0.891566
9 GTP 0.612613 0.891566
10 PGD 0.606061 0.963855
11 GCP 0.59292 0.870588
12 G2R 0.589744 0.860465
13 9GM 0.587719 0.870588
14 GNP 0.587719 0.870588
15 GMV 0.584071 0.870588
16 Y9Z 0.578512 0.813187
17 G 0.568807 0.879518
18 5GP 0.568807 0.879518
19 GFB 0.560976 0.882353
20 GDR 0.560976 0.882353
21 G3A 0.556452 0.892857
22 GDD 0.552846 0.882353
23 GKE 0.552846 0.882353
24 GDC 0.552846 0.882353
25 G5P 0.552 0.892857
26 GAV 0.550847 0.904762
27 GTG 0.548387 0.862069
28 GKD 0.547619 0.882353
29 MD1 0.547445 0.97619
30 6CK 0.544 0.862069
31 GP2 0.54386 0.860465
32 NGD 0.541985 0.882353
33 MTE 0.541284 0.855422
34 JB2 0.535433 0.882353
35 G2P 0.533898 0.860465
36 GPG 0.532787 0.882353
37 YGP 0.532258 0.895349
38 GDX 0.53125 0.892857
39 GPD 0.53125 0.852273
40 JB3 0.522727 0.872093
41 FEG 0.518797 0.813187
42 ALF 5GP 0.516949 0.8
43 ZGP 0.514925 0.844444
44 CAG 0.507246 0.815217
45 GDP AF3 0.504065 0.8
46 GDP ALF 0.504065 0.8
47 ALF GDP 0.504065 0.8
48 PTE 0.503937 0.827586
49 G G 0.5 0.870588
50 U2G 0.496296 0.905882
51 G3D 0.495868 0.879518
52 0O2 0.484127 0.879518
53 CG2 0.478261 0.905882
54 TPG 0.475862 0.879121
55 G4P 0.475806 0.879518
56 GDP 7MG 0.469697 0.83908
57 GMP 0.46789 0.785714
58 DBG 0.465753 0.872093
59 3GP 0.456897 0.845238
60 FE9 0.455172 0.852632
61 G1R G1R 0.445946 0.850575
62 G1G 0.438356 0.852273
63 G4M 0.435897 0.815217
64 GCP G 0.435115 0.823529
65 GH3 0.433071 0.869048
66 G A A A 0.430556 0.848837
67 A G 0.430556 0.858824
68 U A G G 0.427586 0.858824
69 R5I 0.424 0.845238
70 R7I 0.424 0.845238
71 DGT 0.417323 0.827586
72 GPX 0.415385 0.845238
73 2GP 0.408333 0.857143
74 DGI 0.408 0.827586
75 IDP 0.403226 0.86747
76 AKW 0.402778 0.863636
77 BGO 0.402778 0.850575
78 P2G 0.401639 0.790698
79 G U 0.4 0.872093
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E7Z; Ligand: MGD; Similar sites found with APoc: 84
This union binding pocket(no: 1) in the query (biounit: 2e7z.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1P31 EPU 1.26316
2 5F7U GLC GLC 1.37552
3 5WS9 OXL 1.89474
4 2J83 BAT 1.9084
5 1T9D P25 1.92024
6 1T9D FAD 1.92024
7 1T9D PYD 1.92024
8 1T9D 1MM 1.92024
9 4UDK BMA 2.01729
10 5KOK SAH 2.267
11 5A0U CHT 2.33838
12 5TI9 NFK 2.36842
13 1KPG SAH 2.43902
14 1KPH SAH 2.43902
15 3SUC ATP 2.47593
16 5G09 6DF 2.89855
17 2VT3 ATP 3.25581
18 2Q28 ADP 3.36879
19 4LO2 GAL BGC 3.37838
20 3S6X SIA GAL BGC 3.38462
21 1JG3 ADN 3.40426
22 4ISK 1JY 3.40909
23 1NCE CB3 3.40909
24 1DNA CB3 3.40909
25 2RBK VN4 3.44828
26 5A3Y VAL LYS 3.64964
27 5AB1 BCD TA5 HP6 MAN 3.66667
28 3FW3 ETS 3.7594
29 4JP3 CIT 3.76569
30 4XOE KGM 3.94265
31 5Z49 RUB 4.1841
32 2FK8 SAM 4.40252
33 3BF1 PAU 4.41767
34 1TPY SAH 4.52962
35 1KNM LAT 4.61538
36 1RJW ETF 4.71976
37 1H3F TYE 4.86111
38 1X8X TYR 4.96894
39 5AHO TLA 5.05952
40 2FYF PLP 5.52764
41 1ZGS XMM 5.59284
42 5IFK HPA 5.76923
43 2BOS GLA GAL GLC NBU 5.88235
44 3KO0 TFP 5.94059
45 3FGZ BEF 6.25
46 2E1A MSE 6.66667
47 1U0J ADP 7.11611
48 4JCA CIT 7.18563
49 1SL6 GAL NDG FUC 7.6087
50 1T3D CYS 7.61246
51 1B74 DGN 7.87402
52 3U31 NAD 7.93103
53 4G7A AZM 8.06452
54 5LY1 PPI 8.13648
55 1SOW OXL 8.23171
56 4D5G FAD 10.017
57 4D5G TPP 10.017
58 3EGI ADP 10.1942
59 1QFT HSM 10.2857
60 1R27 MGD 10.3164
61 2NXE SAM 11.0236
62 4A34 FUL 11.5646
63 4YDD MGD 11.6919
64 4YDD MD1 11.6919
65 1G8K MGD 12.9298
66 2IVF MD1 14.3054
67 2IVF MGD 14.3054
68 1KQF MGD 15.1307
69 1H0H 2MD 15.8184
70 1H0H MGD 15.8184
71 1L1E SAH 16.7247
72 1XXA ARG 19.2308
73 4IF4 BEF 25.4808
74 5ZCO PGV 26.087
75 2NYA MGD 27.923
76 1TMO 2MD 37.8267
77 2V3V MGD 38.4509
78 1EU1 MGD 38.5144
79 6CZ7 MGD 39.0646
80 3ML1 MGD 40.0275
81 1DMR PGD 41.1279
82 2VPY MGD 41.6781
83 2IV2 2MD 43.9161
84 2IV2 MGD 43.9161
Pocket No.: 2; Query (leader) PDB : 2E7Z; Ligand: MGD; Similar sites found with APoc: 190
This union binding pocket(no: 2) in the query (biounit: 2e7z.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0Z 9GB None
2 6GKV SAH 1.4245
3 5WP5 SAH 1.42566
4 5WP4 SAH 1.42566
5 2IZ1 ATR 1.47679
6 4YKG NAD 1.53551
7 3VC1 SAH 1.60256
8 5DNK SAH 1.62455
9 1X87 NAD 1.63339
10 4MRP GSH 1.79153
11 3LJU IP9 1.81347
12 3SSO SAH 1.90931
13 1YFS ALA 1.93548
14 5O5Y GLC 1.93966
15 3H9E NAD 2.02312
16 3ITJ CIT 2.07101
17 5H4S RAM 2.11268
18 3LCC SAH 2.12766
19 1SDW IYT 2.2293
20 3FXU TSU 2.29508
21 1KJ8 GAR 2.30179
22 4UYW H1S 2.34987
23 1Q19 SSC 2.38569
24 1MV8 NAD 2.52294
25 3GFB NAD 2.57143
26 3V1Y NAD 2.67062
27 4Z0H NAD 2.69461
28 1V59 NAD 2.71967
29 2CFI ZZZ 2.73556
30 3OFK SAH 2.77778
31 1LTH NAD 2.82132
32 4RL4 PPV 2.83019
33 5CX6 CDP 2.83688
34 4ZGS NAD 2.84974
35 2DFV NAD 2.88184
36 5W7K SAH 2.88462
37 3ICS ADP 2.89116
38 3ICT ADP 2.89116
39 1WRA PC 2.92208
40 5ZYN SIN 2.9724
41 4QAR ADE 2.98507
42 4KRI SAH 3.00231
43 1LVL NAD 3.05677
44 2BZ1 TAU 3.06122
45 3H8V ATP 3.08219
46 2AOT SAH 3.08219
47 1VAY AZA 3.13589
48 3NKS ACJ 3.14465
49 2OCI TYC 3.14961
50 3BJE URA 3.15186
51 5K3W PLP 3.19489
52 3DXY SAM 3.21101
53 2EFX NFA 3.30579
54 4YAC NAI 3.367
55 3L9W AMP 3.38983
56 4DFU QUE 3.41615
57 3B6C SDN 3.4188
58 5XG5 A2G 3.44828
59 5CK5 GDP 3.48101
60 6GNF ADP 3.49265
61 3GU3 SAH 3.52113
62 1WD4 AHR 3.52697
63 4YJK URA 3.57143
64 5DZT AMP 3.57634
65 5I34 GDP 3.62812
66 4PNE SAH 3.64238
67 3A3B FMN 3.68421
68 1QAN SAH 3.68852
69 3T7S SAM 3.73134
70 3O7W SAM 3.7415
71 5BW4 SAM 3.74532
72 6AYU F6P 3.7464
73 5TCI MLI 3.90244
74 1DSS NAD 3.9039
75 1BW9 NAD 3.93258
76 3PB9 1BN 3.93939
77 5MPT SAH 4.10628
78 6ECU SAH 4.11392
79 3TFC PEP 4.15584
80 4AZW SAM 4.24628
81 5MBC FMN 4.24929
82 1R6N 434 4.2654
83 4HDK 13X 4.31034
84 1XTP SAI 4.33071
85 2IV3 UDP 4.38596
86 3G89 SAM 4.41767
87 5KZD RCJ 4.43686
88 4KIB SAH 4.48179
89 5F90 GLA GAL 4.48718
90 5F90 GLA GAL BGC 5VQ 4.48718
91 5JGL SAM 4.49827
92 1TD2 PXL 4.52962
93 1SS4 GSH 4.57516
94 6ACS CIT 4.65116
95 5F7J ADE 4.6875
96 3PA8 621 4.72441
97 5W6Y TRP 4.74684
98 5O2J 2PO 4.7619
99 6D6Y SAH 4.78011
100 4IWN GEK 4.80349
101 5WBF LAC 4.81482
102 1IGW PYR 4.83871
103 3JQ8 DX3 4.86111
104 2JHP SAH 4.96894
105 3VSE SAH 5.02513
106 5JNW 6LJ 5.03145
107 3P9Y N7P THR SEP PRO SER TYR SET 5.05051
108 3JWH SAH 5.06912
109 6CEP NAD 5.08982
110 1KYQ NAD 5.10949
111 3CV3 UDP 5.17241
112 1MFI FHC 5.26316
113 5W7M SAH 5.44872
114 5F8F SFG 5.57029
115 1ZGA SAH 5.60224
116 1LSS NAD 5.71429
117 1F74 NAY 5.80205
118 4IMG NGF 5.80205
119 2XCU C5P 5.88235
120 4RDH AMP 5.90278
121 4RDI ATP 5.90278
122 2ZWA SAH 6.04317
123 4D79 ATP 6.15942
124 1UAY ADN 6.19835
125 3QMN A3P 6.20155
126 2FKA BEF 6.20155
127 3EXS 5RP 6.33484
128 1M2K APR 6.4257
129 1L5Y BEF 6.45161
130 4PX9 ADP 6.50685
131 3MAG SAH 6.51466
132 5YJF 8WO 6.69014
133 5GM1 SAH 6.73401
134 3MCT SAH 6.73401
135 5XNC MTA 6.73854
136 1PL6 NAD 6.74157
137 1RZM E4P 6.80473
138 1RJD SAM 6.88623
139 1V6A TRE 6.92771
140 2AF6 BRU 6.97674
141 2A14 SAH 7.22433
142 3CIF NAD 7.24234
143 3VOZ 04A 7.30159
144 1XDY MTE 7.38255
145 3GRU AMP 7.45763
146 1RYD GLC 7.49354
147 2HMT NAI 7.63889
148 2CDU ADP 7.9646
149 1ZQ9 SAM 8.07018
150 5LB3 ADP 8.08989
151 3QPB URA 8.15603
152 1FQK ALF 8.16327
153 5T85 44G 8.47458
154 2WPB ZZI 8.55263
155 4QTU SAM 8.88889
156 4AF5 CIT 8.94737
157 3KVY URA 9.06149
158 2FPU HSO 9.09091
159 5E1M SAH 9.12863
160 1P0Z FLC 9.16031
161 4UXU MLK 9.17431
162 3O2Q PRO THR SEP PRO SER TYR 9.40171
163 1FUR MLT 9.42184
164 6F5Z SAH 9.83607
165 3BP1 GUN 10
166 4L77 CNL 10.0503
167 1P1C SAH 10.0503
168 1NU4 MLA 10.3093
169 1X14 NAD 10.4738
170 1IK4 PGH 11.1842
171 4OBW SAM 11.6732
172 3WV8 ATP 11.9266
173 4WAS COO 12.6374
174 5ZZO FLC 12.9353
175 1N2X SAM 12.9568
176 3N26 ARG 13.4146
177 6B92 SAH 13.6054
178 4POS NAG SIA GAL 13.6691
179 2G5C NAD 14.5907
180 5OFW 9TW 14.7982
181 6GFK SAH 15.9363
182 4URG C2E 16.1677
183 3FUU ADN 16.6052
184 3GFS FMN 16.6667
185 5N53 8NB 16.9231
186 1ODJ GMP 18.2979
187 6FA4 D1W 18.4971
188 5CLO NS8 20.339
189 4II2 ATP 20.4819
190 1SC3 MLI 26.1364
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