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Receptor
PDB id Resolution Class Description Source Keywords
4WES 1.08 Å EC: 1.18.6.1 NITROGENASE MOLYBDENUM-IRON PROTEIN FROM CLOSTRIDIUM PASTEUR 1.08 A RESOLUTION CLOSTRIDIUM PASTEURIANUM NITROGEN FIXATION OXIDOREDUCTASE
Ref.: NITROGENASE MOFE PROTEIN FROM CLOSTRIDIUM PASTEURIA 1.08 ANGSTROM RESOLUTION: COMPARISON WITH THE AZOTO VINELANDII MOFE PROTEIN. ACTA CRYSTALLOGR.,SECT.D V. 71 274 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 B:501;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
CLF A:604;
C:603;
Part of Protein;
Part of Protein;
none;
none;
submit data
671.215 Fe8 S7 [S]12...
ICS C:602;
A:602;
Invalid;
Invalid;
none;
none;
submit data
787.451 C Fe7 Mo S9 C1234...
HCA C:601;
A:601;
Valid;
Valid;
none;
none;
submit data
206.15 C7 H10 O7 C(C[C...
MPD A:603;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WES 1.08 Å EC: 1.18.6.1 NITROGENASE MOLYBDENUM-IRON PROTEIN FROM CLOSTRIDIUM PASTEUR 1.08 A RESOLUTION CLOSTRIDIUM PASTEURIANUM NITROGEN FIXATION OXIDOREDUCTASE
Ref.: NITROGENASE MOFE PROTEIN FROM CLOSTRIDIUM PASTEURIA 1.08 ANGSTROM RESOLUTION: COMPARISON WITH THE AZOTO VINELANDII MOFE PROTEIN. ACTA CRYSTALLOGR.,SECT.D V. 71 274 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
2 5VPW - HCA C7 H10 O7 C(C[C@@](C....
3 4WES - HCA C7 H10 O7 C(C[C@@](C....
4 4WN9 - HCA C7 H10 O7 C(C[C@@](C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
2 5VPW - HCA C7 H10 O7 C(C[C@@](C....
3 4WES - HCA C7 H10 O7 C(C[C@@](C....
4 4WN9 - HCA C7 H10 O7 C(C[C@@](C....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QGU - HCA C7 H10 O7 C(C[C@@](C....
2 1QH1 - HCA C7 H10 O7 C(C[C@@](C....
3 1QH8 - HCA C7 H10 O7 C(C[C@@](C....
4 4ND8 - HCA C7 H10 O7 C(C[C@@](C....
5 2MIN - HCA C7 H10 O7 C(C[C@@](C....
6 5BVG - HCA C7 H10 O7 C(C[C@@](C....
7 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
8 6BBL - HCA C7 H10 O7 C(C[C@@](C....
9 3MIN - HCA C7 H10 O7 C(C[C@@](C....
10 5BVH - HCA C7 H10 O7 C(C[C@@](C....
11 4XPI - HCA C7 H10 O7 C(C[C@@](C....
12 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
13 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
14 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
15 3K1A - HCA C7 H10 O7 C(C[C@@](C....
16 4WNA - HCA C7 H10 O7 C(C[C@@](C....
17 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
18 5VPW - HCA C7 H10 O7 C(C[C@@](C....
19 4WES - HCA C7 H10 O7 C(C[C@@](C....
20 4WN9 - HCA C7 H10 O7 C(C[C@@](C....
21 5KOH - HCA C7 H10 O7 C(C[C@@](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HCA 1 1
2 CIT 0.576923 0.884615
3 7QD 0.454545 0.92
4 2FT 0.40625 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WES; Ligand: HCA; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 4wes.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZJ1 NAD 2.22222
2 2ZJ1 ARJ 2.22222
3 2IVD FAD 2.24719
4 4YWV SSN 2.40175
5 4U0I 0LI 2.53968
6 1FWM CB3 2.65152
7 1PVN MZP 2.65957
8 4ITM ATP 3.1746
9 5GXU FAD 3.27511
10 5L13 6ZE 3.2882
11 3B20 NAD 3.53982
12 3UG4 AHR 3.93013
13 3BW2 FMN 4.06504
14 4HDH ATP 4.11985
15 4ZAH T5K 4.29293
16 3KAL HGS 4.40882
17 4AVB CMP 4.5045
18 4B7S QLE 4.58716
19 4DFU QUE 4.65839
20 6HTO MET 4.75
21 6HTO 5AD 4.75
22 3CMC NAD 4.79042
23 4OHU 2TK 4.84429
24 4OHU NAD 4.84429
25 2YG3 FAD 4.85651
26 5WKC FAD 4.86891
27 2Y88 2ER 5.32787
28 5GS9 ARG 5.34125
29 5I39 FAD 5.39216
30 4ZRN NAD 5.44872
31 4ZRN UPG 5.44872
32 2A8Y MTA 5.55556
33 3CIF G3H 5.57103
34 3CIF NAD 5.57103
35 2GRU NAD 5.70652
36 5H62 UDP 5.74713
37 4G5H NAP 5.78512
38 4G5H UD7 5.78512
39 3RG9 WRA 5.83333
40 3L4S NAD 5.95238
41 3L4S 3PG 5.95238
42 3EVF SAH 6.13718
43 4C5N ACP 6.15942
44 4C5N PXL 6.15942
45 5ITZ GTP 6.29921
46 5L9O GOP 6.34328
47 5K7U SAM 6.59026
48 1KYV RBF 6.91824
49 1QM5 PLP 6.92884
50 5BN3 ADP 6.9869
51 4Z87 GDP 6.9869
52 3VZS NAP 7.00389
53 3VZS CAA 7.00389
54 4Q9N NAI 7.04698
55 3ZM6 2GN 7.09677
56 5UMY TNN 7.14286
57 1KOL NAD 7.28643
58 5DF1 58X 7.33696
59 5DF1 NAP 7.33696
60 1G42 CP2 7.43243
61 2O2C G6Q 7.6779
62 1EJB INJ 7.7381
63 1JXZ BCA 7.80669
64 1UA7 ACI GLD GLC ACI G6D BGC 8.29384
65 2B99 RDL 8.33333
66 6FYZ EBE 8.35443
67 2ZSC BTN 8.51064
68 6B5G NAD 8.51927
69 3D36 ADP 8.69565
70 5D2R 56W 8.88383
71 3O5N BR0 8.92857
72 4ZUL UN1 9.16179
73 1SUW NAP 9.23695
74 1ZDU P3A 9.38776
75 4KQ6 DLZ 9.49721
76 5ZM4 9FU 9.80392
77 5ZM4 AKG 9.80392
78 6CI9 NAP 10.4247
79 2B4R NAD 10.4348
80 2B4R AES 10.4348
81 2VDV SAM 10.5691
82 3SIG AR6 11.1913
83 4BQS K2Q 11.3636
84 5ICK FEZ 12.6638
85 1JV1 UD1 12.8821
86 1NBU PH2 13.4454
87 2PR5 FMN 14.3939
88 3I6B KDO 15.5556
89 3QV1 NAD 19.5122
90 2P3C 3TL 21.2121
Pocket No.: 2; Query (leader) PDB : 4WES; Ligand: HCA; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 4wes.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 6HH6 A3R 2.25989
2 6ECT SAM 2.49221
3 2I3G NAP 2.84091
4 4PNE SAH 3.31126
5 3ITJ FAD 3.84615
6 3WCA FPS 4.10959
7 5FJN BE2 4.38596
8 5F7J ADE 5
9 3EVF GTA 6.13718
10 6F3M ADN 6.30435
11 1NVM NAD 7.37179
12 2OBD PCW 8.51528
13 5O98 NAP 12.9338
14 3IS2 FAD 16.2338
15 2C94 TSF 16.875
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