Receptor
PDB id Resolution Class Description Source Keywords
2CI5 1.79 Å EC: 3.5.3.18 CRYSTAL STRUCTURE OF DIMETHYLARGININE DIMETHYLAMINOHYDROLASE I IN COMPLEX WITH L-HOMOCYSTEINE BOS TAURUS NOS REGULATION S-NITROSYLATION ZINC HYDROLASE NO MMA ADMA ACETYLATION METAL-BINDING
Ref.: STRUCTURE OF THE MAMMALIAN NOS REGULATOR DIMETHYLARGININE DIMETHYLAMINOHYDROLASE: A BASIS FOR THE DESIGN OF SPECIFIC INBITORS STRUCTURE V. 14 901 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT B:1282;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
HCS A:1281;
B:1281;
Valid;
Valid;
none;
none;
submit data
135.185 C4 H9 N O2 S C(CS)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CI5 1.79 Å EC: 3.5.3.18 CRYSTAL STRUCTURE OF DIMETHYLARGININE DIMETHYLAMINOHYDROLASE I IN COMPLEX WITH L-HOMOCYSTEINE BOS TAURUS NOS REGULATION S-NITROSYLATION ZINC HYDROLASE NO MMA ADMA ACETYLATION METAL-BINDING
Ref.: STRUCTURE OF THE MAMMALIAN NOS REGULATOR DIMETHYLARGININE DIMETHYLAMINOHYDROLASE: A BASIS FOR THE DESIGN OF SPECIFIC INBITORS STRUCTURE V. 14 901 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HCS; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 HCS 1 1
2 CYS 0.608696 0.916667
3 DCY 0.608696 0.916667
4 DAB 0.56 0.851852
5 HSE 0.56 0.821429
6 GGL 0.555556 0.714286
7 GLU 0.555556 0.714286
8 DGL 0.555556 0.714286
9 NVA 0.538462 0.740741
10 API 0.538462 0.689655
11 DBB 0.5 0.692308
12 DSN 0.5 0.777778
13 DGN 0.5 0.645161
14 2RA 0.5 0.75
15 SER 0.5 0.777778
16 ABA 0.5 0.692308
17 GLN 0.5 0.645161
18 ORN 0.482759 0.814815
19 C2N 0.48 0.730769
20 ONL 0.466667 0.645161
21 NLE 0.466667 0.689655
22 CSS 0.464286 0.75
23 ASP 0.461538 0.655172
24 DAS 0.461538 0.655172
25 MET 0.451613 0.733333
26 MED 0.451613 0.733333
27 MSE 0.451613 0.65625
28 DLY 0.451613 0.785714
29 UN1 0.451613 0.689655
30 11C 0.451613 0.689655
31 DHH 0.4375 0.666667
32 LYS 0.4375 0.758621
33 KKA 0.428571 0.685714
34 LEU 0.428571 0.642857
35 CSO 0.428571 0.636364
36 AS2 0.428571 0.642857
37 NPI 0.424242 0.666667
38 ONH 0.424242 0.611111
39 6CL 0.411765 0.666667
40 26P 0.411765 0.625
41 2FM 0.411765 0.758621
42 3GC 0.410256 0.705882
43 VUR 0.410256 0.657143
44 CIR 0.4 0.611111
45 MF3 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CI5; Ligand: HCS; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 2ci5.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4KP7 NAP 0.02531 0.42831 1.40845
2 5ABH YWN 0.03024 0.40268 1.76056
3 3FS1 MYR 0.009604 0.41933 2.17391
4 4BIX ADP 0.01074 0.40711 2.46479
5 2VK4 TPP 0.03978 0.40124 2.46479
6 1ORR NAD 0.04561 0.4051 2.8169
7 3WBF API 0.04582 0.40477 2.8169
8 3ZIU LSS 0.02024 0.41571 3.16901
9 2ABS ACP 0.03648 0.41497 3.16901
10 2FYF PLP 0.001937 0.41119 3.16901
11 5UNJ RJW 0.02189 0.40047 3.26531
12 4NMC 2OP 0.047 0.40876 3.52113
13 5AA4 6X4 0.03579 0.40573 3.52113
14 2E5V FAD 0.04827 0.40801 4.22535
15 1IMB LIP 0.01697 0.40557 4.33213
16 4CU7 GIF 0.002969 0.43768 4.57746
17 5HES 032 0.01541 0.41597 4.57746
18 1KC7 PPR 0.0057 0.40373 4.92958
19 5O4F 8VE 0.01305 0.40159 5.03876
20 1YNH SUO 0.00005263 0.55528 5.28169
21 1WDA BAG 0.0005154 0.43604 5.28169
22 1MV8 NAD 0.02671 0.41036 5.28169
23 1MUU NAD 0.02623 0.40936 5.28169
24 5XVK SAH 0.0266 0.40726 5.28169
25 4UFH GIF 0.001969 0.44691 6.33803
26 5L92 C0R 0.02859 0.41097 6.69014
27 5L92 MLA 0.02263 0.41005 6.69014
28 5HR5 F6P 0.02049 0.40277 6.69014
29 5A89 ADP 0.01856 0.43837 7.05128
30 5A89 FMN 0.01856 0.43837 7.05128
31 1PZ4 PLM 0.01828 0.40789 7.75862
32 2V0C LEU LMS 0.02957 0.40424 8.09859
33 4MAE PQQ 0.01707 0.41208 8.4507
34 5AEW BNL 0.01167 0.40925 9.15493
35 4JEM C5P 0.01584 0.41305 11.7647
36 5BX3 NOJ 0.005034 0.43158 11.9718
37 2D0O ADP 0.01742 0.40288 12.3239
38 1F28 F89 0.01769 0.41066 12.6761
39 1H5R G1P 0.01228 0.40717 13.0282
40 1Q8Y ADP 0.02627 0.403 13.0282
41 5IXH OTP 0.04251 0.41237 19.2547
42 2A9G ARG 0.00002406 0.53984 25.3521
Pocket No.: 2; Query (leader) PDB : 2CI5; Ligand: HCS; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 2ci5.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DNT ATP 0.02125 0.40962 2.11268
2 4OCJ NDG 0.04851 0.40155 2.11268
3 5DXA SFG 0.03321 0.40518 2.46479
4 5DX8 SFG 0.03732 0.40243 2.46479
5 5F7R GLC GLC 0.01929 0.4079 3.16901
6 5AK8 ALA ARG 0.008613 0.41249 3.52113
7 3EUT DCR 0.03126 0.40721 3.52113
8 3T7S SAM 0.02765 0.40134 4.47761
9 2RH1 CAU 0.01254 0.41321 4.57746
10 3I51 45C 0.019 0.4003 4.81482
11 3HAZ FAD 0.03851 0.40982 5.6338
12 1REQ DCA 0.04273 0.40607 5.6338
13 1KAE HSO 0.0125 0.405 5.6338
14 1WMA AB3 0.03593 0.41976 6.15942
15 1WMA NDP 0.03593 0.41976 6.15942
16 5U6C 7YS 0.02163 0.40993 6.33803
17 2GGH NLQ 0.01796 0.40555 7.04225
18 5LXM ADP 0.009823 0.42125 7.77385
19 2YBQ UP2 0.04912 0.40666 8.09859
20 1T3Q MCN 0.03545 0.41024 13.3803
21 6FIV 3TL 0.03732 0.40696 23.8938
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