-->
Receptor
PDB id Resolution Class Description Source Keywords
1H0H 1.8 Å EC: 7.-.-.- TUNGSTEN CONTAINING FORMATE DEHYDROGENASE FROM DESULFOVIBRIO DESULFOVIBRIO GIGAS ELECTRON TRANSPORT TUNGSTEN SELENIUM FORMATE DEHYDROGENASESELENOCYSTEINE MOLYBDOPTERIN MGD IRON-SULPHUR CLUSTER PERIPLASMIC
Ref.: GENE SEQUENCE AND THE 1.8 A CRYSTAL STRUCTURE OF TH TUNGSTEN-CONTAINING FORMATE DEHYDROGENASE FROM DESU GIGAS STRUCTURE V. 10 1261 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2MD A:1001;
K:1001;
Valid;
Valid;
none;
none;
submit data
742.573 C20 H28 N10 O13 P2 S2 c1nc2...
CA A:1100;
K:1100;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
EPE A:1200;
K:1200;
Invalid;
Invalid;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
MGD A:1002;
K:1002;
Valid;
Valid;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
SF4 A:1010;
B:1011;
B:1012;
B:1013;
K:1010;
L:1011;
L:1012;
L:1013;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
UNX A:1003;
K:1003;
Invalid;
Invalid;
none;
none;
submit data
n/a X *
W A:1000;
K:1000;
Part of Protein;
Part of Protein;
none;
none;
submit data
183.84 W [W+6]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H0H 1.8 Å EC: 7.-.-.- TUNGSTEN CONTAINING FORMATE DEHYDROGENASE FROM DESULFOVIBRIO DESULFOVIBRIO GIGAS ELECTRON TRANSPORT TUNGSTEN SELENIUM FORMATE DEHYDROGENASESELENOCYSTEINE MOLYBDOPTERIN MGD IRON-SULPHUR CLUSTER PERIPLASMIC
Ref.: GENE SEQUENCE AND THE 1.8 A CRYSTAL STRUCTURE OF TH TUNGSTEN-CONTAINING FORMATE DEHYDROGENASE FROM DESU GIGAS STRUCTURE V. 10 1261 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 1H0H - 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 250 families.
1 1H0H - 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 204 families.
1 1H0H - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2MD; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 2MD 1 1
2 MGD 0.694215 1
3 G1R 0.654206 0.880952
4 GP3 0.653846 0.892857
5 GSP 0.633027 0.894118
6 GDP 0.632075 0.891566
7 GTP 0.62963 0.891566
8 GNH 0.626168 0.880952
9 GCP 0.609091 0.870588
10 G2R 0.605263 0.860465
11 GNP 0.603604 0.870588
12 9GM 0.603604 0.870588
13 Y9Z 0.59322 0.813187
14 GMV 0.585586 0.870588
15 5GP 0.584906 0.879518
16 G 0.584906 0.879518
17 GDR 0.575 0.882353
18 GFB 0.575 0.882353
19 MD1 0.571429 0.97619
20 PGD O 0.57037 0.954023
21 G3A 0.570248 0.892857
22 GDD 0.566667 0.882353
23 GDC 0.566667 0.882353
24 GKE 0.566667 0.882353
25 G5P 0.565574 0.892857
26 GAV 0.565217 0.904762
27 GTG 0.561983 0.862069
28 GPG 0.559322 0.882353
29 GP2 0.558559 0.860465
30 6CK 0.557377 0.862069
31 JB2 0.548387 0.882353
32 GKD 0.548387 0.882353
33 G2P 0.547826 0.860465
34 JB3 0.546875 0.872093
35 GDX 0.544 0.892857
36 GPD 0.544 0.852273
37 NGD 0.542636 0.882353
38 PGD 0.536765 0.963855
39 YGP 0.532787 0.895349
40 ALF 5GP 0.530435 0.8
41 GDP AF3 0.529412 0.8
42 G G 0.524194 0.870588
43 GDP ALF 0.516667 0.8
44 ALF GDP 0.516667 0.8
45 ZGP 0.515152 0.844444
46 G3D 0.508475 0.879518
47 U2G 0.507576 0.905882
48 CAG 0.507353 0.815217
49 FEG 0.496241 0.813187
50 0O2 0.495935 0.879518
51 G4P 0.487603 0.879518
52 TPG 0.485915 0.879121
53 GMP 0.481132 0.785714
54 GDP 7MG 0.48062 0.83908
55 CG2 0.477941 0.905882
56 DBG 0.475524 0.872093
57 G4M 0.473333 0.815217
58 3GP 0.469027 0.845238
59 G1R G1R 0.465278 0.850575
60 FE9 0.464789 0.852632
61 A G 0.45 0.858824
62 G A A A 0.45 0.848837
63 U A G G 0.446809 0.858824
64 GH3 0.443548 0.869048
65 GPX 0.436508 0.845238
66 R7I 0.434426 0.845238
67 R5I 0.434426 0.845238
68 GCP G 0.434109 0.823529
69 2GP 0.431034 0.857143
70 G1G 0.427586 0.852273
71 DGT 0.427419 0.827586
72 G U 0.41844 0.872093
73 DGI 0.418033 0.827586
74 IDP 0.413223 0.86747
75 P2G 0.411765 0.790698
76 BGO 0.411348 0.850575
77 AKW 0.411348 0.863636
78 G C 0.402778 0.872093
79 GGM 0.402778 0.831461
80 G2Q 0.4 0.860465
81 MGP 0.4 0.860465
Ligand no: 2; 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 : 1H0H; Ligand: MGD; Similar sites found with APoc: 147
This union binding pocket(no: 1) in the query (biounit: 1h0h.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4C2C ALA ALA ALA 1.86916
2 4KRG SAH 2.33645
3 4R5Z SIN 2.33645
4 5X62 SAH 2.33645
5 5JDI 6JO 2.43056
6 1VKF CIT 2.65957
7 3JWH SAH 2.76498
8 6ECW SAH 2.80374
9 2IS6 ADP 2.80374
10 6ECU SAH 2.80374
11 5GM1 SAH 2.80374
12 3GU3 SAH 2.80374
13 3FXU TSU 2.95082
14 5EOO CIT 3.01887
15 5MZI FYK 3.27103
16 4V3C C 3.27103
17 2J5B TYE 3.44828
18 3QH2 3NM 3.61991
19 3RKR NAP 3.73832
20 3FUU ADN 3.73832
21 5YF1 SFG 3.73832
22 4YHB FAD 3.73832
23 1O9W NAG 3.9548
24 2VDV SAM 4.06504
25 2Q28 ADP 4.07801
26 1UAY ADN 4.13223
27 1RJW ETF 4.20561
28 5BW4 SAM 4.20561
29 5MRH Q9Z 4.20561
30 2QQF A1R 4.20561
31 6H45 QEI 4.33673
32 1L1E SAH 4.52962
33 4A6D SAM 4.53258
34 2AOT SAH 4.6729
35 1MDB AMP DBH 4.6729
36 3QTP 2PG 4.6729
37 3VSE SAH 4.6729
38 1ZEM NAD 4.6729
39 1Y8Q ATP 4.6729
40 3FGZ BEF 4.6875
41 5EHS 5OY 4.85075
42 5EHS 2JJ 4.85075
43 6F5W KG1 4.87805
44 3P2E SAH 4.88889
45 3AJ6 NGA 4.8951
46 6C5B SAH 4.98534
47 3DXY SAM 5.04587
48 4G05 JZ3 5.04732
49 6GKV SAH 5.14019
50 3LST SAH 5.17241
51 3QPB URA 5.31915
52 2OUA AES 5.31915
53 1ZGA SAH 5.32213
54 1XDS SAM 5.34759
55 1QZZ SAM 5.34759
56 5CZY SAM 5.38302
57 4JCA CIT 5.38922
58 4KRI SAH 5.54273
59 3GWZ SAH 5.60748
60 3G89 SAM 5.60748
61 5DNK SAH 5.60748
62 1KYQ NAD 5.60748
63 1M2K APR 5.62249
64 4DE0 0JB 5.70342
65 3JQM GTP 5.73248
66 1DJL NAP 5.7971
67 4ARU TLA 5.81114
68 1XTP SAI 5.90551
69 1JG3 ADN 5.95745
70 4YAC NAI 6.06061
71 3LCC SAH 6.07477
72 1T3D CYS 6.07477
73 4NEC SAH 6.07477
74 5WS9 AMP 6.07477
75 2Z6J TUI 6.07477
76 1DMR PGD 6.07533
77 4RDH AMP 6.25
78 4RDI ATP 6.25
79 5L8N 6RQ 6.25
80 1D4O NAP 6.52174
81 1KPG SAH 6.54206
82 5WM2 SAL 6.54206
83 2AJH MET 6.63265
84 1PNO NAP 6.66667
85 1KPH SAH 6.96864
86 4KIB SAH 7.00935
87 4IF4 BEF 7.21154
88 2OOR TXP 7.47126
89 5KOK SAH 7.47664
90 5O0X FAD 7.56014
91 4D79 ATP 7.6087
92 5F8F SFG 7.94393
93 5A0U CHT 7.94393
94 2VSS ACO 8.41121
95 4OUJ LBT 8.41121
96 2MSB NAG BMA MAN MAN MAN MAN MAN 8.69565
97 4DR9 BB2 8.85417
98 3H2B SAH 8.86699
99 5WP5 SAH 8.8785
100 3EF0 ALF 8.8785
101 3VC1 SAH 8.8785
102 5XNC MTA 8.89488
103 6C0B MLI 8.97436
104 2ZUX RAM 9.34579
105 5WP4 SAH 9.34579
106 2JHP SAH 9.34579
107 2VAR KDG 9.34579
108 2VAR KDF 9.34579
109 3TKY SAH 9.34579
110 1RJD SAM 9.88024
111 2XVM SAH 10.0503
112 3F5A SIA GAL NAG 10.1626
113 5IUC SIA GAL A2G 10.2362
114 5W7K SAH 10.7477
115 1G8K MGD 10.7879
116 3T7S SAM 10.8209
117 6F5Z SAH 10.8225
118 1BW9 NAD 11.236
119 4Y9D NAI 11.4754
120 1G55 SAH 11.6618
121 1TMO 2MD 11.8215
122 1NME 159 11.9565
123 2FK8 SAM 12.1495
124 4QTU SAM 12.5
125 1EU1 MGD 12.5641
126 2WBV SIA 14.2857
127 2GL0 ADN 14.9701
128 2E7Z MGD 15.8184
129 5BXV MGP 15.9091
130 1TPY SAH 17.2897
131 3NIM ARG ARG ALA ALA 18.2927
132 4II2 ATP 19.2771
133 2E1A MSE 20
134 2IVF MGD 20.5607
135 2IVF MD1 20.5607
136 4YDD MD1 23.8318
137 4YDD MGD 23.8318
138 1R27 MGD 24.7664
139 2V3V MGD 32.3651
140 1LOB MMA 32.6923
141 3U31 NAD 33.3333
142 2IV2 MGD 36.3636
143 2IV2 2MD 36.3636
144 6CZ7 MGD 36.4486
145 2VPY MGD 38.4615
146 3ML1 MGD 40.6484
147 2NYA MGD 40.6566
Pocket No.: 2; Query (leader) PDB : 1H0H; Ligand: 2MD; Similar sites found with APoc: 94
This union binding pocket(no: 2) in the query (biounit: 1h0h.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4C2C ALA ALA ALA 1.86916
2 3CEV ARG 1.86916
3 5W6Y TRP 2.80374
4 4F06 PHB 3.27103
5 3MBI HSX 3.27103
6 1PX8 XYP 3.27103
7 4TR9 38D 3.52304
8 3X01 AMP 3.73832
9 1SZO CAX 3.89105
10 4JLS 3ZE 3.94737
11 1UAY ADN 4.13223
12 5OKT 9XK 4.14013
13 1RJW ETF 4.20561
14 3G5N PB2 4.20561
15 5GNX BGC 4.20561
16 5U32 GDP 4.23729
17 5F7J ADE 4.375
18 4UYG 73B 4.4586
19 3RGQ 5P5 4.48718
20 2JAC GSH 4.54545
21 6ACS CIT 4.65116
22 4IEE AGS 4.6729
23 2AOT SAH 4.6729
24 4HE2 AMP 4.6729
25 4WOH 4NP 4.81928
26 1FP2 SAH 4.82955
27 4H2D FMN 4.84848
28 4LHD GLY 4.913
29 3LN9 FLC 5.03597
30 1U26 IHS 5.14019
31 3LST SAH 5.17241
32 5XXH E0D 5.26316
33 3QPB URA 5.31915
34 2J5V RGP 5.44959
35 1HGX 5GP 5.46448
36 2PW0 TRC 5.60748
37 3GWZ SAH 5.60748
38 1QH8 HCA 5.60748
39 3BF1 PAU 5.62249
40 5GVR LMR 5.98291
41 3LGS ADE 5.99251
42 3LGS SAH 5.99251
43 3BL6 FMC 6.07477
44 1DMR PGD 6.07533
45 4AGS GSH 6.15711
46 4AP9 1PS 6.46766
47 5DT6 GLU 6.54206
48 5A7C 5D4 7.07965
49 6AYR BIG 7.14286
50 2X2T GAL NGA 7.18954
51 4IF4 BEF 7.21154
52 5ARK UMP 7.46269
53 5T63 ALA ALA ALA ALA 7.62943
54 4RI6 GSH 7.94393
55 4CQM NAP 8.42912
56 3WD6 GSH 8.59375
57 3F81 STT 8.74317
58 1A8U BEZ 8.8785
59 1VMK GUN 9.02527
60 1G6H ADP 9.33852
61 1OHE ACE ALA SEP PRO 9.81308
62 3F5A SIA GAL NAG 10.1626
63 1G8K MGD 10.7879
64 3U7Q HCA 11.215
65 1C3X 8IG 11.2782
66 5F05 GSH 11.3208
67 4BHN BH9 11.3772
68 2RC8 DSN 11.6822
69 1TMO 2MD 11.8215
70 6FHQ DE5 12.069
71 1EU1 MGD 12.5641
72 1ZOS MTM 12.6087
73 6BYF CIT 12.9412
74 3GCZ SAM 13.5514
75 2IMG MLT 14.5695
76 4X9D U5P 15.493
77 2E7Z MGD 15.8184
78 4KFU ACP 17.9245
79 3PNA CMP 20.1299
80 5IFK HPA 20.1923
81 2IVF MD1 20.5607
82 2IVF MGD 20.5607
83 2PYY GLU 21.028
84 4YDD MGD 23.8318
85 4YDD MD1 23.8318
86 1R27 MGD 24.7664
87 5C2N NAG 25
88 2V3V MGD 32.3651
89 2IV2 2MD 36.3636
90 2IV2 MGD 36.3636
91 6CZ7 MGD 36.4486
92 2VPY MGD 38.4615
93 3ML1 MGD 40.6484
94 2NYA MGD 40.6566
Pocket No.: 3; Query (leader) PDB : 1H0H; Ligand: MGD; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 1h0h.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4O08 PO6 3.27103
2 2HW1 FRU 4.02685
3 5TZ6 7OD 4.20561
4 1FP2 SAH 4.82955
5 1VBO MAN 5.36913
6 2IZ1 ATR 6.54206
7 1MJT ITU 7.00935
8 3E3U NVC 8.12183
9 2VNO GAL GAL FUC 8.33333
10 4GN8 ASO 8.3612
11 2AOU CQA 8.8785
12 2D0O ADP 13.5514
13 2W9S TOP 14.2857
14 5KAX RHQ 18.6747
Pocket No.: 4; Query (leader) PDB : 1H0H; Ligand: 2MD; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 1h0h.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1JI0 ATP 2.91667
2 2DHC DCE 5.60748
3 2XSB GDL 5.60748
4 5CKS GAL 6.54206
5 4WKB TDI 6.54206
6 3BWN PMP 6.54206
7 5OKG BG6 7.62887
8 3KIF GDL 11.3208
9 2OWZ CIT 11.6822
10 3DBX PLM 18.1818
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