Receptor
PDB id Resolution Class Description Source Keywords
1W1V 1.85 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF S. MARCESCENS CHITINASE B IN COMPLEX WITH THE CYCLIC DIPEPTIDE INHIBITOR CYCLO-(L-ARG-L-PRO) AT 1 .85 A RESOLUTION SERRATIA MARCESCENS HYDROLASE GLYCOSIDE HYDROLASE CHITINASE STRUCTURE-BASED INHIBITOR DESIGN CYCLIC DIPEPTIDE
Ref.: STRUCTURE-BASED EXPLORATION OF CYCLIC DIPEPTIDE CHITINASE INHIBITORS J.MED.CHEM. V. 47 5713 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALJ A:1520;
B:1513;
 Valid;
Valid;
 none;
none;
 ic50 = 6.3 mM
253.301 C11 H19 N5 O2 C1C[C...
GOL A:1500;
A:1501;
A:1502;
A:1503;
A:1504;
A:1505;
A:1506;
A:1507;
A:1508;
A:1509;
A:1510;
A:1511;
A:1512;
A:1513;
A:1514;
A:1515;
A:1516;
A:1517;
B:1500;
B:1501;
B:1502;
B:1503;
B:1504;
B:1505;
B:1506;
B:1507;
B:1508;
B:1509;
B:1510;
B:1511;
B:1512;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1518;
A:1519;
 Invalid;
Invalid;
 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
3WD1 2.3 Å EC: 3.2.1.14 SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH SYN-TRIAZOLE SERRATIA MARCESCENS TIM BARREL HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: OBSERVATION OF THE CONTROLLED ASSEMBLY OF PRECLICK COMPONENTS IN THE IN SITU CLICK CHEMISTRY GENERATIO CHITINASE INHIBITOR PROC.NATL.ACAD.SCI.USA V. 110 15892 2013
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 6JKF Kd = 0.19 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
3 1UR9 Ki = 1.7 uM GDL PHJ NAG n/a n/a
4 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
5 6JK9 Ki = 0.41 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
6 1H0G - 0AR DPR HSE HIS UN1 n/a n/a
7 1E6N - NAG NAG NAG NAG NAG n/a n/a
8 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
9 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
10 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
11 1E6Z - NAG NAG n/a n/a
12 7C34 Ki = 11.79 uM BER C20 H18 N O4 COc1ccc2cc....
13 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
14 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
15 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
16 1H0I - VR0 MEA IAS IAS DAL n/a n/a
17 1E6R - NAA AMI NAA n/a n/a
18 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
19 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
20 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
21 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
22 1UR8 Ki = 45 uM GDL NAG n/a n/a
23 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
24 1OGG Ki = 6.4 uM NAA AMI NAA n/a n/a
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 6JKF Kd = 0.19 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
3 1UR9 Ki = 1.7 uM GDL PHJ NAG n/a n/a
4 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
5 6JK9 Ki = 0.41 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
6 1H0G - 0AR DPR HSE HIS UN1 n/a n/a
7 1E6N - NAG NAG NAG NAG NAG n/a n/a
8 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
9 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
10 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
11 1E6Z - NAG NAG n/a n/a
12 7C34 Ki = 11.79 uM BER C20 H18 N O4 COc1ccc2cc....
13 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
14 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
15 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
16 1H0I - VR0 MEA IAS IAS DAL n/a n/a
17 1E6R - NAA AMI NAA n/a n/a
18 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
19 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
20 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
21 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
22 1UR8 Ki = 45 uM GDL NAG n/a n/a
23 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
24 1OGG Ki = 6.4 uM NAA AMI NAA n/a n/a
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 6JKF Kd = 0.19 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
3 1UR9 Ki = 1.7 uM GDL PHJ NAG n/a n/a
4 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
5 6JK9 Ki = 0.41 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
6 1H0G - 0AR DPR HSE HIS UN1 n/a n/a
7 1E6N - NAG NAG NAG NAG NAG n/a n/a
8 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
9 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
10 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
11 1E6Z - NAG NAG n/a n/a
12 7C34 Ki = 11.79 uM BER C20 H18 N O4 COc1ccc2cc....
13 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
14 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
15 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
16 1H0I - VR0 MEA IAS IAS DAL n/a n/a
17 1E6R - NAA AMI NAA n/a n/a
18 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
19 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
20 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
21 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
22 1UR8 Ki = 45 uM GDL NAG n/a n/a
23 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
24 1OGG Ki = 6.4 uM NAA AMI NAA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALJ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ALJ 1 1
2 TYP 0.424658 0.762712
3 CHQ 0.413333 0.821429
Similar Ligands (3D)
Ligand no: 1; Ligand: ALJ; Similar ligands found: 111
No: Ligand Similarity coefficient
1 5HG 0.9221
2 PNX 0.9210
3 DBT 0.9118
4 JXQ 0.9049
5 DX6 0.9042
6 H0V 0.9028
7 7PS 0.9021
8 00G 0.9015
9 M1D 0.8994
10 PMM 0.8960
11 UN9 0.8960
12 5M2 0.8955
13 VHH 0.8946
14 3G3 0.8940
15 ZEA 0.8934
16 JCL 0.8929
17 ZW2 0.8898
18 FNT 0.8890
19 RKY 0.8888
20 VPU 0.8886
21 JZR 0.8884
22 Z25 0.8878
23 ZYC 0.8875
24 KU1 0.8868
25 R4E 0.8866
26 5V0 0.8865
27 8GP 0.8863
28 4HG 0.8861
29 IJ4 0.8858
30 BHG 0.8855
31 7PJ 0.8841
32 8WW 0.8835
33 C0V 0.8832
34 ND5 0.8827
35 WG8 0.8827
36 35K 0.8825
37 0XR 0.8825
38 0HZ 0.8821
39 5V3 0.8820
40 1UA 0.8820
41 EBB 0.8818
42 GJW 0.8816
43 K8Y 0.8810
44 BXS 0.8807
45 ESJ 0.8803
46 JYN 0.8803
47 8Y7 0.8802
48 DL6 0.8800
49 7GP 0.8797
50 SNP 0.8796
51 D64 0.8793
52 9PP 0.8792
53 NVZ 0.8789
54 SCE 0.8784
55 2JP 0.8779
56 IPL 0.8773
57 F91 0.8772
58 9RK 0.8772
59 68C 0.8767
60 QDR 0.8766
61 KWK 0.8765
62 28C 0.8763
63 5XM 0.8759
64 0RU 0.8751
65 0H9 0.8751
66 5EZ 0.8743
67 QNM 0.8728
68 135 0.8724
69 87F 0.8719
70 PE2 0.8712
71 K3T 0.8707
72 BTQ 0.8706
73 GEN 0.8704
74 FIP 0.8704
75 4VC 0.8700
76 JYE 0.8699
77 PW8 0.8699
78 IMI 0.8697
79 3IB 0.8695
80 5ER 0.8695
81 4KN 0.8693
82 RNP 0.8692
83 SJK 0.8691
84 3N0 0.8687
85 N18 0.8683
86 1Q2 0.8681
87 NEO 0.8680
88 Z3R 0.8672
89 AP6 0.8667
90 7HV 0.8664
91 AC2 0.8663
92 IAG 0.8659
93 IDE 0.8652
94 T07 0.8647
95 4JV 0.8642
96 M9K 0.8642
97 WA2 0.8629
98 KTV 0.8624
99 G27 0.8609
100 TQ4 0.8602
101 MQ1 0.8599
102 HMZ 0.8599
103 1BW 0.8598
104 GI2 0.8581
105 HPX 0.8581
106 88S 0.8577
107 RB7 0.8573
108 G50 0.8562
109 4P9 0.8550
110 JOE 0.8545
111 5RU 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WD1; Ligand: ST7; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3wd1.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 39.6867
2 1NWU NAG NAG NAG NDG 47.7901
Pocket No.: 2; Query (leader) PDB : 3WD1; Ligand: ST7; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 3wd1.bio2) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 6JMN BV0 32.7968
2 5Y2C NAG NAG NAG NAG NAG 39.6867
3 6HM1 AO3 42.75
4 1NWU NAG NAG NAG NDG 47.7901
5 6KXL NAG 48.9247
Pocket No.: 3; Query (leader) PDB : 3WD1; Ligand: ST7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3wd1.bio2) has 72 residues
No: Leader PDB Ligand Sequence Similarity
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