Receptor
PDB id Resolution Class Description Source Keywords
4CJN 1.95 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PBP2A FROM MRSA IN COMPLEX WITH QUINAZO LIGAND STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MUORGANISM_TAXID: 158878 HYDROLASE IMMUNE SYSTEM ALLOSTERIC SITE
Ref.: DISCOVERY OF ANTIBIOTIC (E)-3-(3-CARBOXYPHENYL)-2-( CYANOSTYRYL)QUINAZOLIN-4(3H)-ONE. J.AM.CHEM.SOC. V. 137 1738 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1671;
A:1672;
A:1671;
B:1672;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
CD B:1670;
B:1669;
A:1670;
A:1669;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
MUR B:1674;
A:1673;
Valid;
Valid;
none;
none;
submit data
251.234 C9 H17 N O7 C[C@H...
QNZ B:1673;
Valid;
none;
Kd = 17.5 uM
393.394 C24 H15 N3 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CJN 1.95 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PBP2A FROM MRSA IN COMPLEX WITH QUINAZO LIGAND STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MUORGANISM_TAXID: 158878 HYDROLASE IMMUNE SYSTEM ALLOSTERIC SITE
Ref.: DISCOVERY OF ANTIBIOTIC (E)-3-(3-CARBOXYPHENYL)-2-( CYANOSTYRYL)QUINAZOLIN-4(3H)-ONE. J.AM.CHEM.SOC. V. 137 1738 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5M19 - MUR C9 H17 N O7 C[C@H](C(=....
2 3ZFZ - MUR C9 H17 N O7 C[C@H](C(=....
3 5M18 - MUR C9 H17 N O7 C[C@H](C(=....
4 4CJN Kd = 17.5 uM QNZ C24 H15 N3 O3 c1ccc2c(c1....
5 5M1A - MUR C9 H17 N O7 C[C@H](C(=....
6 4CPK - MUR C9 H17 N O7 C[C@H](C(=....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5M19 - MUR C9 H17 N O7 C[C@H](C(=....
2 3ZFZ - MUR C9 H17 N O7 C[C@H](C(=....
3 5M18 - MUR C9 H17 N O7 C[C@H](C(=....
4 4CJN Kd = 17.5 uM QNZ C24 H15 N3 O3 c1ccc2c(c1....
5 5M1A - MUR C9 H17 N O7 C[C@H](C(=....
6 4CPK - MUR C9 H17 N O7 C[C@H](C(=....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5M19 - MUR C9 H17 N O7 C[C@H](C(=....
2 3ZFZ - MUR C9 H17 N O7 C[C@H](C(=....
3 5M18 - MUR C9 H17 N O7 C[C@H](C(=....
4 4CJN Kd = 17.5 uM QNZ C24 H15 N3 O3 c1ccc2c(c1....
5 5M1A - MUR C9 H17 N O7 C[C@H](C(=....
6 4CPK - MUR C9 H17 N O7 C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MUR; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MUR 1 1
2 AMU 0.525424 0.863636
3 491 0.405797 0.654545
Ligand no: 2; Ligand: QNZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QNZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CJN; Ligand: QNZ; Similar sites found: 131
This union binding pocket(no: 1) in the query (biounit: 4cjn.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EPO NAP 0.04597 0.40095 1.14504
2 1QM5 PLP 0.04131 0.41519 1.55763
3 2XCG XCG 0.04136 0.40439 1.73077
4 5GLN XYS 0.008925 0.44043 1.74419
5 5GLN XYP XYP XYP 0.008925 0.44043 1.74419
6 2Y4N DLL 0.01435 0.42995 1.83066
7 1PZO CBT 0.02834 0.42132 1.90114
8 4UWJ 7L5 0.03438 0.43455 1.9656
9 4UWJ MYA 0.03438 0.43455 1.9656
10 3MJE NDP 0.03184 0.40743 2.01613
11 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.01317 0.42655 2.07469
12 4V24 GYR 0.02098 0.41263 2.15633
13 1EU8 TRE 0.02077 0.41222 2.20049
14 1KDO C 0.01855 0.41397 2.20264
15 2X6T NAP 0.04734 0.40024 2.2409
16 5XDT ZI7 0.02215 0.41464 2.27273
17 4ZA2 NAD 0.03028 0.4099 2.37154
18 2RKV ZBA 0.049 0.40662 2.43902
19 3AVS OGA 0.01356 0.40787 2.44821
20 2C78 PUL 0.03502 0.42806 2.46914
21 3W9Z FMN 0.02398 0.40369 2.48447
22 5X1M THG 0.001774 0.4808 2.53165
23 5X1M DHB 0.002019 0.47605 2.53165
24 3IES M24 0.03375 0.41479 2.54083
25 1IYK MIM 0.03997 0.40721 2.55102
26 4GLL NAD 0.02158 0.42245 2.67062
27 2Y4O DLL 0.007395 0.44006 2.7088
28 3KJD 78P 0.01205 0.42657 2.71739
29 5BVE 4VG 0.01235 0.45602 2.77008
30 3KH5 ADP 0.03491 0.43685 2.85714
31 1VEM GLC GLC 0.04899 0.40208 2.90698
32 4EU7 CIT 0.0469 0.4105 2.91829
33 5TUZ SAM 0.04018 0.41133 3.06513
34 5TUZ 7L6 0.04018 0.41133 3.06513
35 2E5A LAQ 0.0406 0.40578 3.17003
36 3QXV MTX 0.01854 0.41029 3.1746
37 4PJT 2YQ 0.01695 0.42757 3.24324
38 4X8O AP5 0.03806 0.41916 3.27103
39 3OV6 MK0 0.01974 0.42517 3.27456
40 4M26 AKG 0.01357 0.40075 3.2967
41 2DT3 NAG NAG NAG NAG NAG NAG 0.02333 0.4105 3.3241
42 3B82 NAD 0.03999 0.40303 3.38164
43 4ITH RCM 0.009724 0.42629 3.40136
44 5FI4 5XV 0.03018 0.40433 3.40557
45 1LSH PLD 0.01372 0.43595 3.44828
46 1OUK 084 0.03785 0.44362 3.82514
47 4WUP 3UF 0.01099 0.45141 3.84615
48 3SXF BK5 0.01261 0.43447 3.92562
49 5W4W 9WG 0.04237 0.40289 3.92749
50 3VET CP 0.04941 0.41729 3.99306
51 3VET ADP 0.04941 0.41729 3.99306
52 2PD4 NAD 0.04594 0.40198 4
53 5U98 1KX 0.008017 0.47002 4.0404
54 5DEY 59T 0.0324 0.42747 4.0404
55 1NYW DAU 0.01839 0.41428 4.06091
56 2WLG SOP 0.02979 0.42819 4.18605
57 5L2R MLA 0.006922 0.40174 4.30464
58 2VDF OCT 0.002011 0.42791 4.34783
59 1MXH DHF 0.03642 0.41446 4.34783
60 5CUO COA 0.01034 0.42102 4.45545
61 4PSB GA3 0.03859 0.41051 4.51613
62 5LYH 7B8 0.01688 0.4261 4.66321
63 2AZ5 307 0.00864 0.42676 4.72973
64 4R84 CSF 0.009815 0.42002 4.77137
65 2AG4 OLA 0.04111 0.42324 4.87805
66 2YAK OSV 0.008816 0.43886 4.91228
67 5F3I 5UJ 0.02512 0.43732 4.98442
68 5TV6 PML 0.00335 0.43503 5
69 5T8U LPA 0.01466 0.40802 5
70 1RO7 CSF 0.02582 0.40979 5.01931
71 1SU2 ATP 0.01594 0.41149 5.03145
72 5HV0 AKG 0.008778 0.4217 5.06912
73 3KRR DQX 0.01917 0.44684 5.08475
74 2YPO PHE 0.02431 0.44489 5.19481
75 5DQ8 FLF 0.0222 0.40955 5.41667
76 3VZS NAP 0.04857 0.40958 5.44747
77 3G5D 1N1 0.03758 0.42343 5.59441
78 1GQG DCD 0.01251 0.42351 5.71429
79 2QO4 CHD 0.03039 0.40947 6.34921
80 2V77 PAY 0.01143 0.41447 6.47249
81 2Q46 NAP 0.04396 0.40255 6.71937
82 2J9C ATP 0.009112 0.43916 6.72269
83 2J9D AMP 0.025 0.40213 6.72269
84 2J9D ADP 0.02921 0.40127 6.72269
85 3WG3 A2G GAL NAG FUC 0.006041 0.42018 6.74157
86 5A5W GUO 0.03151 0.41881 7.50988
87 3RGA LSB 0.01692 0.41175 7.77385
88 3ZW2 NAG GAL FUC 0.01581 0.40808 8.04598
89 5L2J 6UL 0.0366 0.43103 8.16327
90 5L2J 70E 0.03823 0.43103 8.16327
91 5EYP LOC 0.01822 0.41611 8.86918
92 1J3R 6PG 0.0135 0.40722 8.94737
93 5A89 ADP 0.04042 0.41541 8.97436
94 5A89 FMN 0.04042 0.41541 8.97436
95 3JQ7 NAP 0.02849 0.4093 9.02778
96 3JQF NAP 0.03222 0.40922 9.02778
97 3JQ8 NAP 0.03185 0.409 9.02778
98 4CLO NAP 0.0315 0.40871 9.02778
99 4CLR NAP 0.03225 0.40781 9.02778
100 4CM8 NAP 0.03467 0.40585 9.02778
101 3BMQ NAP 0.04251 0.40303 9.02778
102 3BMN NAP 0.04135 0.40236 9.02778
103 3JQB NAP 0.03991 0.40083 9.02778
104 1SS4 GSH 0.01165 0.40592 9.15033
105 3MTX PGT 0.0465 0.40819 9.27152
106 1NV8 SAM 0.0172 0.42217 9.50704
107 4ZSD 7I6 0.02404 0.4004 9.7561
108 3TAY MN0 0.01973 0.41592 9.81595
109 1ATL 0QI 0.02786 0.40485 9.90099
110 2TCL RO4 0.01667 0.40988 10.0592
111 2G30 ALA ALA PHE 0.01776 0.41529 10.0775
112 1RM6 PCD 0.04176 0.40876 10.1852
113 4GID 0GH 0.01176 0.47378 10.3093
114 3RFA SAM 0.0247 0.40268 10.6436
115 2GC0 PAN 0.01702 0.41036 11.1702
116 4XIZ LPP 0.008738 0.44871 11.1765
117 5CJ3 52G 0.04236 0.40254 11.8519
118 1CLU DBG 0.00158 0.49511 12.0482
119 4USI ATP 0.02529 0.40753 12.3377
120 1RYA GDP 0.03356 0.40511 12.5
121 2I0D MUT 0.04575 0.42596 13.1313
122 2XG5 EC2 0.00214 0.44595 13.3028
123 2XG5 EC5 0.00214 0.44595 13.3028
124 5D48 L96 0.008709 0.43478 16.4474
125 5FM0 WAQ 0.02388 0.41931 16.5385
126 3LF0 ATP 0.02884 0.40241 16.6667
127 5DKK FMN 0.03018 0.4006 17.2414
128 1TT8 PHB 0.005926 0.44906 18.2927
129 1BHX ASP PHE GLU GLU ILE 0.008051 0.41939 23.3333
130 4WB6 ATP 0.02353 0.40924 30
131 4WB7 ATP 0.04308 0.40692 30
Pocket No.: 2; Query (leader) PDB : 4CJN; Ligand: MUR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4cjn.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CJN; Ligand: MUR; Similar sites found: 12
This union binding pocket(no: 3) in the query (biounit: 4cjn.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ITJ FAD 0.03284 0.41137 2.07101
2 3OV6 MK0 0.002215 0.45077 3.27456
3 3HUJ AGH 0.0147 0.42616 4.0404
4 4TWP AXI 0.03055 0.40751 4.42804
5 4WAS NAP 0.01956 0.41168 4.67033
6 2XN5 FUN 0.003997 0.40353 6
7 5DRB 5FJ 0.03128 0.40782 7.2165
8 4X6F 3XU 0.01499 0.41942 7.61905
9 3TAY MN0 0.01449 0.40463 9.81595
10 3L9R L9Q 0.01026 0.42224 10.2041
11 3L9R L9R 0.01926 0.40884 10.2041
12 5FM0 WAQ 0.024 0.40304 16.5385
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