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Receptor
PDB id Resolution Class Description Source Keywords
5VQ4 2.3 Å EC: 1.18.6.1 NITROGENASE AV1 AT PH 5 AZOTOBACTER VINELANDII NITROGENASE MOLYBDENUM-IRON PROTEIN MOFE PROTEIN AV1 OXIDOREDUCTASE
Ref.: REVERSIBLE PROTONATED RESTING STATE OF THE NITROGEN ACTIVE SITE. J. AM. CHEM. SOC. V. 139 10856 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLF C:503;
A:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
671.215 Fe8 S7 [S]12...
HCA C:501;
A:501;
Valid;
Valid;
none;
none;
submit data
206.15 C7 H10 O7 C(C[C...
FE B:602;
B:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
ICS A:502;
C:502;
Invalid;
Invalid;
none;
none;
submit data
787.451 C Fe7 Mo S9 C1234...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3U7Q 1 Å EC: 1.18.6.1 A. VINELANDII NITROGENASE MOFE PROTEIN AT ATOMIC RESOLUTION AZOTOBACTER VINELANDII MULTIPLE ROSSMANN FOLD DOMAINS REDUCTASE NITROGEN FIXING OXIDOREDUCTASE
Ref.: EVIDENCE FOR INTERSTITIAL CARBON IN NITROGENASE FEM COFACTOR. SCIENCE V. 334 940 2011
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4ND8 - HCA C7 H10 O7 C(C[C@@](C....
2 2MIN - HCA C7 H10 O7 C(C[C@@](C....
3 5BVG - HCA C7 H10 O7 C(C[C@@](C....
4 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
5 6BBL - HCA C7 H10 O7 C(C[C@@](C....
6 3MIN - HCA C7 H10 O7 C(C[C@@](C....
7 5BVH - HCA C7 H10 O7 C(C[C@@](C....
8 4XPI - HCA C7 H10 O7 C(C[C@@](C....
9 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
10 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
11 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
12 3K1A - HCA C7 H10 O7 C(C[C@@](C....
13 4WNA - HCA C7 H10 O7 C(C[C@@](C....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 5KOH - 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 : 3U7Q; Ligand: HCA; Similar sites found with APoc: 103
This union binding pocket(no: 1) in the query (biounit: 3u7q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3B20 NAD 2.0649
2 5DF1 NAP 2.17391
3 5DF1 58X 2.17391
4 2R4J 13P 2.23577
5 2R4J FAD 2.23577
6 5IUW IAC 2.41449
7 1ZPD DPX 2.43902
8 2WPW ACO 2.65487
9 1PVN MZP 2.65957
10 2Y88 2ER 2.86885
11 1KHZ ADV 2.87081
12 4B7S QLE 2.98165
13 1KOL NAD 3.01508
14 5L4S NAP 3.14465
15 5L4S 6KX 3.14465
16 5H62 UDP 3.16092
17 3MTW M3R 3.22581
18 1FWM CB3 3.40909
19 4DP3 MMV 3.45528
20 4ZRN UPG 3.52564
21 4ZRN NAD 3.52564
22 5U97 PIT 3.63289
23 5WKC FAD 3.65854
24 1T9D FAD 3.65854
25 4E93 GUI 3.71353
26 3OEN GLU 3.84615
27 4U82 FPS 3.90625
28 1EU1 GLC 4.0153
29 2RGO FAD 4.0153
30 1YRE COA 4.06091
31 2Z3Y F2N 4.06504
32 2GRU NAD 4.07609
33 6HH6 A3R 4.26829
34 4DFU QUE 4.34783
35 4TQK NAG 4.4335
36 5GS9 ARG 4.45104
37 4POO SAM 4.5
38 5KY3 GFB 4.50704
39 4YWV SSN 4.51613
40 5M67 ADE 4.5929
41 5M67 NAD 4.5929
42 4C5N ACP 4.71014
43 4C5N PXL 4.71014
44 4QVB F42 4.7619
45 2YG3 FAD 4.85651
46 4ZUL UN1 4.87805
47 2B4R NAD 4.87805
48 5I39 FAD 4.90196
49 4GCZ FMN 4.93506
50 1T36 ADP 4.97382
51 4Q9N NAI 5.03356
52 6HTO MET 5.25
53 6HTO 5AD 5.25
54 4RQU NAD 5.33333
55 1OC2 TDX 5.45977
56 1OC2 NAD 5.45977
57 4BJ8 BTN 5.55556
58 2A8Y MTA 5.92593
59 5ULP KB1 5.97015
60 3D72 FAD 6.04027
61 4KQ6 DLZ 6.14525
62 5UMY TNN 6.42857
63 6B5G NAD 6.50407
64 1NLM UD1 6.59341
65 3EVF GTA 6.85921
66 3EVF SAH 6.85921
67 4B9E FAH 6.97674
68 6AMI TRP 7.07071
69 5BN3 ADP 7.07457
70 1M5B BN1 7.22433
71 2C6Q IMP 7.40741
72 4OOE NDP 7.42574
73 1JXZ BCA 7.43494
74 5XFV FMN 7.78443
75 2B99 RDL 8.33333
76 1GZF NAD 9.00474
77 1GZF ADP 9.00474
78 3ZEI AWH 9.03226
79 3UG4 AHR 9.12698
80 4D42 W0I 9.21986
81 4D42 NAP 9.21986
82 2C94 TSF 9.375
83 3UZO GLU 9.49721
84 1QM5 PLP 9.56023
85 1W6U NAP 9.60265
86 3O5N BR0 9.82143
87 3D36 ADP 9.83607
88 1KYV RBF 10.0629
89 4ZOH MCN 10.4317
90 3QV1 NAD 10.9756
91 1H0H 2MD 11.215
92 1G42 CP2 12.1622
93 6CI9 NAP 13.1274
94 4CRZ ACO 13.2867
95 1NBU PH2 13.4454
96 2APC UDM 13.7427
97 5T2Z 017 14.1414
98 5KQA GSH 15.1515
99 5YGE ACO 16.092
100 4NPT 017 17.1717
101 3U7S 017 17.1717
102 1EJB INJ 30.9524
103 5LS7 ACO 31.7073
Pocket No.: 2; Query (leader) PDB : 3U7Q; Ligand: HCA; Similar sites found with APoc: 45
This union binding pocket(no: 2) in the query (biounit: 3u7q.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2OHH FMN 2.22772
2 3OID NDP 2.32558
3 5WGR FAD 2.48566
4 4EIP FAD 2.48566
5 5ESO ISC 3.04878
6 5ESO TDP 3.04878
7 2IVD FAD 3.13808
8 2VHW NAI 3.18302
9 4RIF 3R2 3.43008
10 6A0J GLC GLC GLC GLC 3.44168
11 2VSS V55 3.62319
12 1V35 NAI 3.64742
13 5FJN BE2 3.72807
14 5FJN FAD 3.72807
15 2WTX VDO 3.79747
16 3H78 BE2 3.89972
17 5UR1 YY9 4.82315
18 1EM6 NBG 4.97132
19 2X7J TPP 4.97132
20 3WXB NDP 5.01792
21 3WVR AMP 5.36913
22 4O6M C5P 5.64516
23 1U7Z PMT 5.75221
24 2CHG ANP 6.19469
25 1WUW SER 6.66667
26 4UP4 GAL NAG 6.73317
27 2VBA P4T 6.89655
28 1Q3P GLU ALA GLN THR ARG LEU 7.33945
29 1C0I BE2 7.43802
30 1C0I FAD 7.43802
31 2ZXI FAD 8.03059
32 1WDK N8E 8.20513
33 1ESM COA 8.5443
34 1KZN CBN 9.26829
35 1NNU TCT 10
36 1NNU NAD 10
37 1R37 NAD 10.3746
38 5TS5 FAD 10.9504
39 4ASJ N6A 11.6041
40 2CJF RP4 12.7389
41 2WUF KEM 13.0584
42 2WCV FUC 13.5714
43 4RF2 NAP 13.6029
44 3OJF NDP 17.5097
45 3ZZQ TRP 21.5385
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