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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: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 HCS 1 1
2 DCY 0.608696 0.916667
3 CYS 0.608696 0.916667
4 DAB 0.56 0.851852
5 HSE 0.56 0.821429
6 GGL 0.555556 0.714286
7 DGL 0.555556 0.714286
8 GLU 0.555556 0.714286
9 NVA 0.538462 0.740741
10 API 0.538462 0.689655
11 DBB 0.5 0.692308
12 2RA 0.5 0.75
13 GLN 0.5 0.645161
14 ABA 0.5 0.692308
15 DSN 0.5 0.777778
16 DGN 0.5 0.645161
17 SER 0.5 0.777778
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 DAS 0.461538 0.655172
24 ASP 0.461538 0.655172
25 MSE 0.451613 0.65625
26 UN1 0.451613 0.689655
27 MET 0.451613 0.733333
28 11C 0.451613 0.689655
29 MED 0.451613 0.733333
30 DLY 0.451613 0.785714
31 LYS 0.4375 0.758621
32 DHH 0.4375 0.666667
33 CSO 0.428571 0.636364
34 AS2 0.428571 0.642857
35 LEU 0.428571 0.642857
36 KKA 0.428571 0.685714
37 ONH 0.424242 0.611111
38 NPI 0.424242 0.666667
39 6CL 0.411765 0.666667
40 2FM 0.411765 0.758621
41 26P 0.411765 0.625
42 VUR 0.410256 0.657143
43 3GC 0.410256 0.705882
44 HL5 0.40625 0.75
45 CIR 0.4 0.611111
46 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 with APoc: 86
This union binding pocket(no: 1) in the query (biounit: 2ci5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4KP7 NAP 1.40845
2 4KP7 1UQ 1.40845
3 1QS8 IVA VAL VAL STA ALA STA 1.76056
4 1E2K TMC 1.76056
5 5ABH YWN 1.76056
6 3EYA TDP 2.11268
7 2VBF TPP 2.11268
8 3FS1 MYR 2.17391
9 1N62 MCN 2.46479
10 4BIX ADP 2.46479
11 4OH4 ANP 2.46479
12 2VK4 TPP 2.46479
13 2ZL4 ALA ALA ALA ALA 2.55102
14 4M8D 23J 2.6616
15 1ORR NAD 2.8169
16 3WBF API 2.8169
17 1PVN MZP 2.92553
18 5OJI ISN 3.07692
19 2FYF PLP 3.16901
20 3ZIU LSS 3.16901
21 2ABS ACP 3.16901
22 3ZXR P3S 3.16901
23 3ZXR IQ1 3.16901
24 1JQ3 AAT 3.16901
25 1SJD NPG 3.16901
26 6CBO DOW 3.16901
27 5UNJ RJW 3.26531
28 4NMC 2OP 3.52113
29 5AA4 6X4 3.52113
30 6CZY PMP 3.87324
31 3OA2 NAD 3.87324
32 2Y9G LAT 4
33 2Y9G LBT 4
34 5O2D 9HH 4
35 1JNQ EGT 4.22535
36 2E5V FAD 4.22535
37 1P7L SAM 4.22535
38 1P7L PPK 4.22535
39 4CU7 GIF 4.57746
40 5HES 032 4.57746
41 5FWA J7C 4.57746
42 3JSX FAD 4.7619
43 4D9M 0JO 4.92958
44 1KC7 PPR 4.92958
45 1YNH SUO 5.28169
46 1WDA BAG 5.28169
47 1MV8 NAD 5.28169
48 1MUU NAD 5.28169
49 3QT6 2P0 5.6338
50 1WPY BTN 5.95745
51 2DXU BT5 5.95745
52 6G1P CIT 6.33803
53 5UAV TFB 6.33803
54 5UAV NDP 6.33803
55 4UFH GIF 6.33803
56 5L92 C0R 6.69014
57 5L92 MLA 6.69014
58 5HR5 F6P 6.69014
59 4FE3 U5P 7.04225
60 1IIM TTP 7.04225
61 5A89 FMN 7.05128
62 5A89 ADP 7.05128
63 1W4R TTP 7.17949
64 6G28 AR6 7.39437
65 5AIP 4HP 7.53425
66 6B2W AG2 7.74648
67 1PZ4 PLM 7.75862
68 6AM8 PLT 8.09859
69 2V0C LEU LMS 8.09859
70 6CUZ FEV 8.09859
71 4LS3 HIS 8.4507
72 3ZRR PXG 8.80282
73 4EU7 CIT 8.80282
74 3KOX Z98 9.09091
75 2XZ9 PYR 9.15493
76 5AEW BNL 9.15493
77 4AZJ SEP PLP 9.50704
78 4JEM C5P 11.7647
79 5BX3 NOJ 11.9718
80 2D0O ADP 12.3239
81 1F28 F89 12.6761
82 1H5T DAU 13.0282
83 1H5R G1P 13.0282
84 1Q8Y ADP 13.0282
85 5IXH OTP 19.2547
86 2A9G ARG 25.3521
Pocket No.: 2; Query (leader) PDB : 2CI5; Ligand: HCS; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 2ci5.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5O3Q CMP None
2 1YKD CMP 2.11268
3 3DNT ATP 2.11268
4 4OCJ NDG 2.11268
5 1K7U NAG NAG 2.15054
6 5DXA SFG 2.46479
7 5DX8 SFG 2.46479
8 1XTT U5P 2.77778
9 3KYF 5GP 5GP 3.0303
10 5OJI NAP 3.07692
11 5F7R GLC GLC 3.16901
12 5YBN AKG 3.16901
13 5AK8 ALA ARG 3.52113
14 3EUT DCR 3.52113
15 6GCB GSH 4.22535
16 3T7S SAM 4.47761
17 2RH1 CAU 4.57746
18 5O4F 8VE 5.03876
19 4YJK URA 5.15873
20 1REQ DCA 5.6338
21 1KAE HSO 5.6338
22 4XU6 TDA 5.71429
23 2YI0 YI0 6.11354
24 1WMA NDP 6.15942
25 1WMA AB3 6.15942
26 3DR4 G4M 6.33803
27 5U6C 7YS 6.33803
28 2GGH NLQ 7.04225
29 5LXM ADP 7.77385
30 2YBQ UP2 8.09859
31 1XXA ARG 8.97436
32 3A6T 8OG 11.6279
33 1T3Q MCN 13.3803
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