Receptor
PDB id Resolution Class Description Source Keywords
2A3C 2.07 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF ASPERGILLUS FUMIGATUS CHITINASE B1 IN COMPLEX WITH PENTOXIFYLLINE ASPERGILLUS FUMIGATUS (BETA-ALPHA)8 BARREL CHITINASE-PENTOXIFYLLINE COMPLEX HYDROLASE
Ref.: METHYLXANTHINE DRUGS ARE CHITINASE INHIBITORS: INVESTIGATION OF INHIBITION AND BINDING MODES. CHEM.BIOL. V. 12 973 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PNX A:1434;
A:1435;
B:2433;
B:2434;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 43 uM
278.307 C13 H18 N4 O3 CC(=O...
SO4 A:1001;
A:1002;
A:1004;
A:1006;
B:1003;
B:1005;
B:1007;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W9U 1.85 Å EC: 3.2.1.14 SPECIFICITY AND AFFNITY OF NATURAL PRODUCT CYCLOPENTAPEPTIDE ARGADIN AGAINST ASPERGILLUS FUMIGATUS CHITINASE ASPERGILLUS FUMIGATUS CHITINASE ARGADIN CYCLOPENTAPEPTIDE INHIBITORS CHITINASE INHIBITORS GLYCOSIDASE HYDROLASE-HYDROLASE INHIBITOR COMP
Ref.: SPECIFICITY AND AFFINITY OF NATURAL PRODUCT CYCLOPENTAPEPTIDE INHIBITORS AGAINST ASPERGILLUS FU HUMAN AND BACTERIAL CHITINASES CHEM.BIOL. V. 12 65 2005
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3CHD ic50 = 12 uM WRG C20 H30 N6 O5 [H]/N=C(NC....
2 3CH9 ic50 = 500 uM XRG C4 H10 N4 O [H]/N=C(NC....
3 3CHF ic50 = 4.3 uM ACE DAL VR0 MEA ASP n/a n/a
4 3CHE ic50 = 5.1 uM ACE VR0 MEA ASP n/a n/a
5 2A3B ic50 = 469 uM CFF C8 H10 N4 O2 Cn1cnc2c1C....
6 2A3E - NAA AMI NAA n/a n/a
7 1W9V Kd = 0.46 uM VR0 MEA IAS IAS DAL n/a n/a
8 2IUZ Ki = 2.8 uM D1H C16 H18 N8 O4 Cn1cnc2c1C....
9 3CHC ic50 = 81 uM ZRG C11 H22 N6 O3 [H]/N=C(/N....
10 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
11 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
12 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
13 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
2 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
3 3G6M Ki = 19.7 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 6JAW Ki = 2.18 uM BBO C19 H20 N2 O3 c1cc2cccc3....
3 6JAX - GCS GCS GCS GCS GCS GCS GCS GCS n/a n/a
4 6JAV Ki = 1.72 uM BC0 C20 H19 Cl N4 S2 CN1Cc2c(c3....
5 6JAY Ki = 1.99 uM JUK C22 H22 N5 O4 c1cc(oc1)C....
6 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
7 1NWU - NAG NAG NAG NDG n/a n/a
8 1HJW - NAG NAG NAG NAG NAG n/a n/a
9 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
10 3WQW - GCS GCS GCS GCS GCS n/a n/a
11 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
12 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
13 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
14 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
15 6KXN - NAG NAG n/a n/a
16 6KXL - NAG C8 H15 N O6 CC(=O)N[C@....
17 6KXM - NAG NAG n/a n/a
18 1ZB5 - TRP PRO TRP n/a n/a
19 2DSU - NDG NAG NAG n/a n/a
20 1ZBC - TRP PRO TRP n/a n/a
21 2DT0 - NAG NAG NAG n/a n/a
22 2DT1 - NAG NAG NAG NAG n/a n/a
23 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
24 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
25 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
26 5Y2C - NAG NAG NAG NAG NAG n/a n/a
27 4WKH - NAG NAG n/a n/a
28 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
29 4WK9 - NAG NAG n/a n/a
30 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
31 4WKF - NAG NAG n/a n/a
32 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
33 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
34 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
35 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
36 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
37 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
38 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
39 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
40 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
41 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
42 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
43 3FY1 - NAA AMI NA1 n/a n/a
44 4P8V Kd = 204 uM NAG NAG n/a n/a
45 4AY1 - NAG NAG NAG NAG n/a n/a
46 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
47 4R5E Kd = 0.000000064 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PNX; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PNX 1 1
2 DW0 0.709091 0.888889
3 D1H 0.654545 0.873016
4 CX9 0.52 0.875
5 CFF 0.45 0.786885
Similar Ligands (3D)
Ligand no: 1; Ligand: PNX; Similar ligands found: 105
No: Ligand Similarity coefficient
1 ALJ 0.9210
2 DBT 0.9156
3 R4E 0.9043
4 MOA 0.9020
5 JWW 0.9013
6 M1D 0.9013
7 FSU 0.9012
8 HAN 0.8984
9 QUB 0.8960
10 FIP 0.8941
11 5V3 0.8939
12 FNT 0.8937
13 QNM 0.8933
14 0RU 0.8927
15 BBO 0.8925
16 4JV 0.8923
17 UN9 0.8880
18 GJW 0.8878
19 LP8 0.8862
20 1Q4 0.8859
21 MN QAY 0.8840
22 Q5M 0.8836
23 BHB 0.8835
24 M0V 0.8822
25 3QI 0.8821
26 L3L 0.8813
27 L07 0.8809
28 D87 0.8804
29 6QT 0.8803
30 C09 0.8796
31 APQ 0.8796
32 X0T 0.8795
33 KMP 0.8795
34 LLG 0.8791
35 IPL 0.8785
36 Z25 0.8785
37 JXB 0.8780
38 QEI 0.8778
39 DL6 0.8771
40 6JO 0.8771
41 NAR 0.8768
42 6XC 0.8765
43 B2E 0.8762
44 YE7 0.8743
45 9E3 0.8736
46 100 0.8720
47 5HG 0.8718
48 5M2 0.8717
49 6BD 0.8716
50 F40 0.8716
51 Q9G 0.8714
52 QUE 0.8714
53 Y17 0.8705
54 ZEA 0.8696
55 3WL 0.8686
56 UQ1 0.8677
57 DXK 0.8675
58 6BK 0.8674
59 22T 0.8671
60 2QU 0.8663
61 F5C 0.8657
62 ML1 0.8653
63 4YF 0.8652
64 4L2 0.8649
65 K74 0.8647
66 CMG 0.8644
67 5V7 0.8644
68 3D1 0.8633
69 340 0.8632
70 FSE 0.8627
71 MG7 0.8623
72 0OK 0.8619
73 SNP 0.8618
74 0HZ 0.8616
75 5EZ 0.8616
76 35K 0.8608
77 JTF 0.8604
78 3IB 0.8603
79 5PK 0.8598
80 JZR 0.8598
81 52F 0.8596
82 5NN 0.8594
83 HO4 0.8592
84 RNP 0.8587
85 D5F 0.8586
86 M3W 0.8582
87 2FA 0.8580
88 RDL 0.8580
89 3WJ 0.8579
90 57D 0.8576
91 DFL 0.8576
92 1CE 0.8575
93 RKY 0.8571
94 6JM 0.8566
95 VT3 0.8563
96 IRH 0.8557
97 5ER 0.8550
98 PMM 0.8549
99 9KZ 0.8547
100 7M5 0.8534
101 M62 0.8533
102 OUA 0.8531
103 CU8 0.8529
104 ARJ 0.8518
105 3JC 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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