Receptor
PDB id Resolution Class Description Source Keywords
6o7r 2.27 Å EC: 1.18.6.1 NITROGENASE MOFEP MUTANT F99Y, S188A FROM AZOTOBACTER VINELA THE DITHIONITE REDUCED STATE AZOTOBACTER VINELANDII NITROGENASE F99Y/S188A MOFEP OXIDOREDUCTASE
Ref.: REDOX-DEPENDENT METASTABILITY OF THE NITROGENASE P- J.AM.CHEM.SOC. V. 141 10091 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ICS A:502;
C:502;
Invalid;
Invalid;
none;
none;
submit data
787.451 C Fe7 Mo S9 C1234...
FE B:602;
D:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
HCA C:501;
A:501;
Valid;
Valid;
none;
none;
submit data
206.15 C7 H10 O7 C(C[C...
CLF D:601;
B:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
671.215 Fe8 S7 [S]12...
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 (27)
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 6O7Q - HCA C7 H10 O7 C(C[C@@](C....
5 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
6 6OP4 - HCA C7 H10 O7 C(C[C@@](C....
7 6BBL - HCA C7 H10 O7 C(C[C@@](C....
8 3MIN - HCA C7 H10 O7 C(C[C@@](C....
9 6VXT - HCA C7 H10 O7 C(C[C@@](C....
10 5BVH - HCA C7 H10 O7 C(C[C@@](C....
11 6OP1 - HCA C7 H10 O7 C(C[C@@](C....
12 6OP3 - HCA C7 H10 O7 C(C[C@@](C....
13 4XPI - HCA C7 H10 O7 C(C[C@@](C....
14 6UG0 - HCA C7 H10 O7 C(C[C@@](C....
15 6O7O - HCA C7 H10 O7 C(C[C@@](C....
16 6O7P - HCA C7 H10 O7 C(C[C@@](C....
17 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
18 6OP2 - HCA C7 H10 O7 C(C[C@@](C....
19 6O7R - HCA C7 H10 O7 C(C[C@@](C....
20 6O7M - HCA C7 H10 O7 C(C[C@@](C....
21 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
22 6O7L - HCA C7 H10 O7 C(C[C@@](C....
23 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
24 6O7S - HCA C7 H10 O7 C(C[C@@](C....
25 3K1A - HCA C7 H10 O7 C(C[C@@](C....
26 4WNA - HCA C7 H10 O7 C(C[C@@](C....
27 6O7N - HCA C7 H10 O7 C(C[C@@](C....
70% Homology Family (31)
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 6O7Q - HCA C7 H10 O7 C(C[C@@](C....
8 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
9 6OP4 - HCA C7 H10 O7 C(C[C@@](C....
10 6BBL - HCA C7 H10 O7 C(C[C@@](C....
11 3MIN - HCA C7 H10 O7 C(C[C@@](C....
12 6VXT - HCA C7 H10 O7 C(C[C@@](C....
13 5BVH - HCA C7 H10 O7 C(C[C@@](C....
14 6OP1 - HCA C7 H10 O7 C(C[C@@](C....
15 6OP3 - HCA C7 H10 O7 C(C[C@@](C....
16 4XPI - HCA C7 H10 O7 C(C[C@@](C....
17 6UG0 - HCA C7 H10 O7 C(C[C@@](C....
18 6O7O - HCA C7 H10 O7 C(C[C@@](C....
19 6O7P - HCA C7 H10 O7 C(C[C@@](C....
20 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
21 6OP2 - HCA C7 H10 O7 C(C[C@@](C....
22 6O7R - HCA C7 H10 O7 C(C[C@@](C....
23 6O7M - HCA C7 H10 O7 C(C[C@@](C....
24 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
25 6O7L - HCA C7 H10 O7 C(C[C@@](C....
26 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
27 6O7S - HCA C7 H10 O7 C(C[C@@](C....
28 3K1A - HCA C7 H10 O7 C(C[C@@](C....
29 4WNA - HCA C7 H10 O7 C(C[C@@](C....
30 6O7N - HCA C7 H10 O7 C(C[C@@](C....
31 5KOH - HCA C7 H10 O7 C(C[C@@](C....
50% Homology Family (35)
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 6O7Q - HCA C7 H10 O7 C(C[C@@](C....
8 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
9 6OP4 - HCA C7 H10 O7 C(C[C@@](C....
10 6BBL - HCA C7 H10 O7 C(C[C@@](C....
11 3MIN - HCA C7 H10 O7 C(C[C@@](C....
12 6VXT - HCA C7 H10 O7 C(C[C@@](C....
13 5BVH - HCA C7 H10 O7 C(C[C@@](C....
14 6OP1 - HCA C7 H10 O7 C(C[C@@](C....
15 6OP3 - HCA C7 H10 O7 C(C[C@@](C....
16 4XPI - HCA C7 H10 O7 C(C[C@@](C....
17 6UG0 - HCA C7 H10 O7 C(C[C@@](C....
18 6O7O - HCA C7 H10 O7 C(C[C@@](C....
19 6O7P - HCA C7 H10 O7 C(C[C@@](C....
20 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
21 6OP2 - HCA C7 H10 O7 C(C[C@@](C....
22 6O7R - HCA C7 H10 O7 C(C[C@@](C....
23 6O7M - HCA C7 H10 O7 C(C[C@@](C....
24 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
25 6O7L - HCA C7 H10 O7 C(C[C@@](C....
26 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
27 6O7S - HCA C7 H10 O7 C(C[C@@](C....
28 3K1A - HCA C7 H10 O7 C(C[C@@](C....
29 4WNA - HCA C7 H10 O7 C(C[C@@](C....
30 6O7N - HCA C7 H10 O7 C(C[C@@](C....
31 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
32 5VPW - HCA C7 H10 O7 C(C[C@@](C....
33 4WES - HCA C7 H10 O7 C(C[C@@](C....
34 4WN9 - HCA C7 H10 O7 C(C[C@@](C....
35 5KOH - HCA C7 H10 O7 C(C[C@@](C....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: HCA; Similar ligands found: 143
No: Ligand Similarity coefficient
1 AQK 0.9434
2 NLG 0.9432
3 HCT 0.9409
4 0GY 0.9392
5 FLC 0.9379
6 5XR 0.9376
7 G88 0.9273
8 NLQ 0.9265
9 EKN 0.9244
10 CDT 0.9233
11 NQM 0.9199
12 HJ7 0.9196
13 ALA LEU 0.9176
14 NIG 0.9172
15 ALA ZGL 0.9164
16 AVO 0.9164
17 GLY LEU 0.9158
18 GLY ASP 0.9139
19 ALA DGL 0.9129
20 G01 0.9126
21 AOR 0.9126
22 DG2 0.9115
23 87L 0.9102
24 XQB 0.9094
25 ICT 0.9089
26 RSM 0.9081
27 5UK 0.9075
28 NTC 0.9064
29 TNG 0.9061
30 M75 0.9054
31 SSC 0.9051
32 BRR 0.9050
33 5XW 0.9020
34 AME 0.9017
35 J01 0.9007
36 SSM 0.8996
37 PHY 0.8973
38 AQQ 0.8967
39 TRC 0.8958
40 BZS 0.8933
41 MZM 0.8932
42 NCD 0.8923
43 PRE 0.8921
44 ALA GLN 0.8913
45 7A3 0.8912
46 C4L 0.8906
47 DI9 0.8904
48 AOZ 0.8901
49 1AL 0.8889
50 0GZ 0.8889
51 RD4 0.8886
52 DMO 0.8884
53 0FA 0.8883
54 ING 0.8878
55 LEL 0.8869
56 TRA 0.8867
57 RKV 0.8865
58 0UT 0.8861
59 40H 0.8860
60 NBB 0.8856
61 PCV 0.8845
62 ATH 0.8838
63 OTD 0.8838
64 C26 0.8836
65 TSA 0.8833
66 GLY MET 0.8830
67 4WK 0.8825
68 X1R 0.8824
69 KDO 0.8812
70 A5P 0.8811
71 7A2 0.8808
72 M72 0.8801
73 5RP 0.8796
74 2UZ 0.8794
75 AHD 0.8781
76 212 0.8781
77 RES 0.8780
78 BGT 0.8779
79 ALA GLU 0.8777
80 ZOL 0.8775
81 5SP 0.8770
82 OW7 0.8763
83 PDC 0.8755
84 LHY 0.8750
85 CCB 0.8749
86 M1P 0.8748
87 U7E 0.8746
88 6R8 0.8745
89 IPE 0.8727
90 3S4 0.8725
91 AN0 0.8721
92 O2Y 0.8719
93 1PL 0.8714
94 OKM 0.8713
95 S3P 0.8711
96 HLD 0.8706
97 VPR 0.8703
98 P4B 0.8700
99 M5B 0.8700
100 R5P 0.8700
101 DMA 0.8696
102 EWG 0.8696
103 2ED 0.8695
104 F12 0.8691
105 P23 0.8689
106 YTZ 0.8686
107 DED 0.8684
108 8G0 0.8681
109 AVI 0.8678
110 SER THR 0.8672
111 R1P 0.8670
112 60Q 0.8665
113 F1X 0.8663
114 FWB 0.8658
115 ISJ 0.8658
116 ALF 3PG 0.8657
117 JAA 0.8656
118 IN2 0.8654
119 7WR 0.8651
120 AVJ 0.8650
121 PD2 0.8646
122 NZ2 0.8642
123 0CN 0.8637
124 MIC 0.8632
125 TX4 0.8630
126 T2D 0.8625
127 PMV 0.8623
128 AH8 0.8616
129 KAI 0.8613
130 DER 0.8607
131 ALA VAL ALA 0.8606
132 RIS 0.8601
133 4TP 0.8599
134 DLT 0.8598
135 GLY PRO 0.8597
136 DXP 0.8572
137 8GK 0.8570
138 2BQ 0.8568
139 CSN 0.8566
140 INF 0.8547
141 OIA 0.8528
142 CAX 0.8519
143 XH2 0.8515
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3u7q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3U7Q; Ligand: HCA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3u7q.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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