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Receptor
PDB id Resolution Class Description Source Keywords
1ZDQ 1.8 Å EC: 1.7.2.1 CRYSTAL STRUCTURE OF MET150GLY AFNIR WITH METHYLSULFANYL METHANE BOUND ALCALIGENES FAECALIS METAL-BINDING NITRATE ASSIMILIATION OXIDOREDUCTASE
Ref.: A REARRANGING LIGAND ENABLES ALLOSTERIC CONTROL OF CATALYTIC ACTIVITY IN COPPER-CONTAINING NITRITE REDUCTASE. J.MOL.BIOL. V. 358 1081 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:1501;
A:1502;
B:1503;
B:1504;
C:1505;
C:1506;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
MSM A:1507;
B:1508;
C:1509;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 21.4 mM
62.134 C2 H6 S CSC
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZDQ 1.8 Å EC: 1.7.2.1 CRYSTAL STRUCTURE OF MET150GLY AFNIR WITH METHYLSULFANYL METHANE BOUND ALCALIGENES FAECALIS METAL-BINDING NITRATE ASSIMILIATION OXIDOREDUCTASE
Ref.: A REARRANGING LIGAND ENABLES ALLOSTERIC CONTROL OF CATALYTIC ACTIVITY IN COPPER-CONTAINING NITRITE REDUCTASE. J.MOL.BIOL. V. 358 1081 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZDQ Kd = 21.4 mM MSM C2 H6 S CSC
2 1ZDS Kd = 71.3 mM ACM C2 H5 N O CC(=O)N
3 2B08 - ACM C2 H5 N O CC(=O)N
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZDQ Kd = 21.4 mM MSM C2 H6 S CSC
2 1ZDS Kd = 71.3 mM ACM C2 H5 N O CC(=O)N
3 2B08 - ACM C2 H5 N O CC(=O)N
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZDQ Kd = 21.4 mM MSM C2 H6 S CSC
2 1ZDS Kd = 71.3 mM ACM C2 H5 N O CC(=O)N
3 2B08 - ACM C2 H5 N O CC(=O)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MSM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MSM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZDQ; Ligand: MSM; Similar sites found with APoc: 116
This union binding pocket(no: 1) in the query (biounit: 1zdq.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4EI7 GDP 1.28535
2 6F8B CXH 1.66113
3 5TZJ UD1 1.78571
4 2WOX NDP 1.78571
5 2GMH UQ5 2.08333
6 1UNB PN1 2.2508
7 1UNB AKG 2.2508
8 1HYH NAD 2.26537
9 5IM3 DTP 2.38095
10 5J6A P46 2.38095
11 2ZBA COA 2.38095
12 4X7G NAP 2.39044
13 4X9X OLA 2.67559
14 4Z87 5GP 2.67857
15 3NTA FAD 2.67857
16 5ABH YWN 2.67857
17 5DXG EST 2.68199
18 5DXE EST 2.68199
19 5DX3 EST 2.68199
20 5WGD EST 2.68199
21 4P6X HCY 2.7451
22 4MGB XDH 2.7451
23 1RM6 FAD 2.77778
24 3UUD EST 2.78884
25 3RY9 1CA 2.8
26 5G5W R8C 2.85714
27 1NHZ 486 2.85714
28 4X7Q 3YR 2.88462
29 3V8S 0HD 2.97619
30 5TSH ANP 2.97619
31 2JLD AG1 2.97619
32 4V24 GYR 2.97619
33 3IAL PR8 2.97619
34 1RJW ETF 2.97619
35 2EV9 SKM 3.27381
36 4EIL NDP 3.27381
37 1XHL NDP 3.367
38 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 3.57143
39 2JDR L20 3.57143
40 1H9G COA MYR 3.57143
41 3ICR FAD 3.57143
42 3ICS FAD 3.57143
43 3GGF GVD 3.65448
44 3KN5 ANP 3.69231
45 2UW1 GVM 3.86905
46 4Y24 TD2 3.8961
47 4M8E 29V 3.8961
48 3MTX PGT 3.97351
49 4C5N ACP 3.98551
50 4DEC UDP 4.06977
51 4DEC 3PG 4.06977
52 3QXQ CE5 4.16667
53 1QD1 FON 4.30769
54 4X8D 3GC 4.46429
55 4CYI ATP 4.46429
56 4YBN FAD 4.46429
57 5LI1 ANP 4.46429
58 3LU1 NAD 4.46429
59 3PPM JG1 4.46429
60 5J5R 6G1 4.7619
61 5J5R IMP 4.7619
62 4B0T ADP 4.7619
63 4AF0 MOA 4.7619
64 2WGH DTP 4.7619
65 1MGP PLM 4.79233
66 3QV1 NAD 4.87805
67 1VPV PLM 5
68 4YFB PAC 5.05952
69 5KMS FAD 5.05952
70 1TZD ADP 5.09091
71 3L9R L9R 5.10204
72 3L9R L9Q 5.10204
73 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 5.14286
74 2R3A SAM 5.33333
75 3UP3 XCA 5.34979
76 3PP0 03Q 5.35714
77 4YDU ADP 5.35714
78 2YKL NLD 5.55556
79 1GY8 NAD 5.65476
80 2F2U M77 5.72139
81 5U98 1KX 5.77617
82 1PZX PLM 5.88235
83 4G2R H1L 5.95238
84 1DZK PRZ 6.36943
85 4ZRN UPG 6.41026
86 4ZRN NAD 6.41026
87 4K2G 1OQ 6.47059
88 2C6Q NDP 6.54762
89 1MID LAP 6.59341
90 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 6.68896
91 3GN8 DEX 6.82731
92 5X7Q GLC GLC GLC BGC 7.14286
93 1Z4O GL1 7.23982
94 1EQ2 NAP 7.41935
95 1YTM ATP 7.44048
96 4GA6 AMP 7.44048
97 1KNR FAD 7.7381
98 1MFI FHC 7.89474
99 2X6T NAP 8.12325
100 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 8.13008
101 6ALW BNV 8.33333
102 6ALW BMJ 8.33333
103 2YAB AMP 8.33333
104 1OS1 ATP 8.63095
105 1OS1 PYR 8.63095
106 5JCA NDP 8.64979
107 1JUV NDP 8.80829
108 5ZYN FAD 8.92857
109 1UGX GAL MGC 9.77444
110 2ART LPA AMP 9.92366
111 5LUN OGA 11.0119
112 5LUN ARG 11.0119
113 4X6F 3XU 11.4286
114 5X3D 7XL 13.75
115 4ITH RCM 17.2619
116 5L83 ASP TRP GLU ILE VAL 17.8571
Pocket No.: 2; Query (leader) PDB : 1ZDQ; Ligand: MSM; Similar sites found with APoc: 45
This union binding pocket(no: 2) in the query (biounit: 1zdq.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3UDZ ADP 2.08333
2 5BJX NAD 2.08333
3 3TKY SAH 2.08333
4 4A91 GLU 2.34899
5 3OZ2 FAD 2.38095
6 1VL0 NAI 2.39726
7 6EQS BV8 2.54545
8 3NTD FAD 2.67857
9 2E5A LAQ 2.67857
10 5HV0 AKG 2.76498
11 3F7Z 34O 2.97619
12 6MPT C30 3.14685
13 2I7C AAT 3.18021
14 4WOE ADP 3.27381
15 4X1T UDP 3.27381
16 3T6E UQ9 3.2967
17 3GYQ SAM 3.30882
18 4MFZ MFK 3.57143
19 1JW0 GUA 3.79747
20 4WNP 3RJ 3.83275
21 1W8D NAP 3.97351
22 4C5N PXL 3.98551
23 5IGI ZIT 3.98671
24 5IGI GMP 3.98671
25 3CY2 MB9 4.14013
26 6BWL NAD 4.26829
27 3O0G 3O0 4.7619
28 1UNH IXM 4.7619
29 2I6A 5I5 4.92754
30 4EUU BX7 5.01567
31 1XG5 NAP 5.01792
32 5EH0 5NW 5.03876
33 5E6O TRP GLU GLU LEU 5.08475
34 1BGQ RDC 5.33333
35 4BHN BH9 5.35714
36 2JIG PD2 5.80357
37 4CNK FAD 6.25
38 5U3B 7TD 6.35452
39 3M2W L8I 6.35452
40 5X5U NAD 6.54762
41 1HG4 LPP 7.52688
42 4K49 HFQ 7.7381
43 1FM9 9CR 8.08823
44 3PVW QRX 9.52381
45 1QKQ MAN 15.493
Pocket No.: 3; Query (leader) PDB : 1ZDQ; Ligand: MSM; Similar sites found with APoc: 48
This union binding pocket(no: 3) in the query (biounit: 1zdq.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5K0A FAD 1.21212
2 4XYB NDP 1.4881
3 5MWY YNU 1.96721
4 2FHK MFN 2.36486
5 2R0N FAD 2.38095
6 4BFM ANP 2.39521
7 2Q1W NAD 2.4024
8 3TKI S25 2.47678
9 3CU0 UDP 2.4911
10 2BJU IH4 2.67857
11 4U7W NDP 2.67857
12 1V84 UDP 2.7668
13 1RWQ 5AP 2.97619
14 4I3V NAD 2.97619
15 3ZRM ZRM 2.97619
16 1E1O LYS 2.97619
17 5WL1 CUY 3.0303
18 5WL1 D3D 3.0303
19 2X2M X2M 3.18471
20 1T90 NAD 3.27381
21 1RHC F42 ACN 3.33333
22 5WKC FAD 3.57143
23 1T9D FAD 3.57143
24 3F6R FMN 4.05405
25 3OV6 MK0 4.16667
26 4WVO 3UZ 4.41989
27 2AOU CQA 4.45205
28 4RF7 ARG 4.7619
29 5ZCT ANP 5.22876
30 1LSH PLD 5.35714
31 3NKS FAD 5.65476
32 2XEM SSV 5.65476
33 5ODQ FAD 5.65476
34 5OSW AE4 5.95238
35 2XA2 UPG 5.95238
36 2RIF AMP 6.38298
37 4C0R GDS 6.45161
38 2B96 ANN 6.50407
39 1U59 STU 7.66551
40 1COY AND 7.7381
41 3PMD 11A 7.84314
42 4EWN 0VR 9.09091
43 6A5Y 9CR 9.21053
44 3DCM SAM 9.375
45 3O9L LPN 9.65909
46 5MRH Q9Z 11.3095
47 3RYC GTP 14.6853
48 2V7O DRN 15.4762
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