Receptor
PDB id Resolution Class Description Source Keywords
2ZCQ 2.38 Å EC: 2.5.1.96 CRYSTAL STRUCTURE OF THE C(30) CAROTENOID DEHYDROSQUALENE SYNTHASE FROM STAPHYLOCOCCUS AUREUS COMPLEXED WITH B ISPHOSPHONATE BPH-652 STAPHYLOCOCCUS AUREUS CRTM CAROTENOID BIOSYNTHESIS STAPHYLOXANTHIN BIOSYNTHESISTRANSFERASE HEAD-TO-HEAD CONDENSATION BISPHOSPHONATE
Ref.: A CHOLESTEROL BIOSYNTHESIS INHIBITOR BLOCKS STAPHYLOCOCCUS AUREUS VIRULENCE. SCIENCE V. 319 1391 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B65 A:451;
Valid;
none;
Ki = 1.5 nM
386.357 C16 H19 O7 P S c1ccc...
MG A:452;
A:453;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZCQ 2.38 Å EC: 2.5.1.96 CRYSTAL STRUCTURE OF THE C(30) CAROTENOID DEHYDROSQUALENE SYNTHASE FROM STAPHYLOCOCCUS AUREUS COMPLEXED WITH B ISPHOSPHONATE BPH-652 STAPHYLOCOCCUS AUREUS CRTM CAROTENOID BIOSYNTHESIS STAPHYLOXANTHIN BIOSYNTHESISTRANSFERASE HEAD-TO-HEAD CONDENSATION BISPHOSPHONATE
Ref.: A CHOLESTEROL BIOSYNTHESIS INHIBITOR BLOCKS STAPHYLOCOCCUS AUREUS VIRULENCE. SCIENCE V. 319 1391 2008
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EA0 - 651 C19 H21 N O c1ccc(cc1)....
2 2ZCR Ki = 135 nM B69 C20 H24 K3 O6 P S CCCCc1ccc(....
3 2ZCQ Ki = 1.5 nM B65 C16 H19 O7 P S c1ccc(cc1)....
4 4F6X ic50 = 45.3 uM ZYL C19 H23 N O5 CCCCCCOc1c....
5 3TFP - 03L C21 H14 Cl3 N O3 S c1ccc(c(c1....
6 2ZCS Ki = 6 nM B70 C16 H16 K3 O6 P S c1ccc(cc1)....
7 2ZY1 Ki = 0.04 uM 830 C17 H18 K2 N O5 P c1ccc(cc1)....
8 3W7F - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 3AE0 - GGS C20 H36 O6 P2 S CC(=CCC/C(....
10 3ACX - 673 C21 H27 N O CC(C)NCCCO....
11 3TFN Ki = 0.27 uM 2CJ C26 H32 N2 O3 c1ccc(cc1)....
12 4E9U Ki = 1.5 uM RWY C15 H13 N O2 S c1ccc(cc1)....
13 4F6V ic50 = 24 uM ZYM C19 H19 N O5 c1ccc(cc1)....
14 3NPR - PS7 C30 H52 O7 P2 CC(=CCC/C(....
15 3ADZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
16 3LGZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
17 3ACY - 702 C23 H25 O7 P S c1ccc(cc1)....
18 4EA1 Ki = 0.36 uM 3RX C22 H38 N2 CC(=CCC/C(....
19 4EA2 Ki = 0.36 uM RWZ C22 H38 N2 CC(=CCC/C(....
20 4E9Z - 651 C19 H21 N O c1ccc(cc1)....
21 3ACW - 651 C19 H21 N O c1ccc(cc1)....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EA0 - 651 C19 H21 N O c1ccc(cc1)....
2 2ZCR Ki = 135 nM B69 C20 H24 K3 O6 P S CCCCc1ccc(....
3 2ZCQ Ki = 1.5 nM B65 C16 H19 O7 P S c1ccc(cc1)....
4 4F6X ic50 = 45.3 uM ZYL C19 H23 N O5 CCCCCCOc1c....
5 3TFP - 03L C21 H14 Cl3 N O3 S c1ccc(c(c1....
6 2ZCS Ki = 6 nM B70 C16 H16 K3 O6 P S c1ccc(cc1)....
7 2ZY1 Ki = 0.04 uM 830 C17 H18 K2 N O5 P c1ccc(cc1)....
8 3W7F - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 3AE0 - GGS C20 H36 O6 P2 S CC(=CCC/C(....
10 3ACX - 673 C21 H27 N O CC(C)NCCCO....
11 3TFN Ki = 0.27 uM 2CJ C26 H32 N2 O3 c1ccc(cc1)....
12 4E9U Ki = 1.5 uM RWY C15 H13 N O2 S c1ccc(cc1)....
13 4F6V ic50 = 24 uM ZYM C19 H19 N O5 c1ccc(cc1)....
14 3NPR - PS7 C30 H52 O7 P2 CC(=CCC/C(....
15 3ADZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
16 3LGZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
17 3ACY - 702 C23 H25 O7 P S c1ccc(cc1)....
18 4EA1 Ki = 0.36 uM 3RX C22 H38 N2 CC(=CCC/C(....
19 4EA2 Ki = 0.36 uM RWZ C22 H38 N2 CC(=CCC/C(....
20 4E9Z - 651 C19 H21 N O c1ccc(cc1)....
21 3ACW - 651 C19 H21 N O c1ccc(cc1)....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4EA0 - 651 C19 H21 N O c1ccc(cc1)....
2 2ZCR Ki = 135 nM B69 C20 H24 K3 O6 P S CCCCc1ccc(....
3 2ZCQ Ki = 1.5 nM B65 C16 H19 O7 P S c1ccc(cc1)....
4 4F6X ic50 = 45.3 uM ZYL C19 H23 N O5 CCCCCCOc1c....
5 3TFP - 03L C21 H14 Cl3 N O3 S c1ccc(c(c1....
6 2ZCS Ki = 6 nM B70 C16 H16 K3 O6 P S c1ccc(cc1)....
7 2ZY1 Ki = 0.04 uM 830 C17 H18 K2 N O5 P c1ccc(cc1)....
8 3W7F - FPS C15 H28 O6 P2 S CC(=CCC/C(....
9 3AE0 - GGS C20 H36 O6 P2 S CC(=CCC/C(....
10 3ACX - 673 C21 H27 N O CC(C)NCCCO....
11 3TFN Ki = 0.27 uM 2CJ C26 H32 N2 O3 c1ccc(cc1)....
12 4E9U Ki = 1.5 uM RWY C15 H13 N O2 S c1ccc(cc1)....
13 4F6V ic50 = 24 uM ZYM C19 H19 N O5 c1ccc(cc1)....
14 3NPR - PS7 C30 H52 O7 P2 CC(=CCC/C(....
15 3ADZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
16 3LGZ - PS7 C30 H52 O7 P2 CC(=CCC/C(....
17 3ACY - 702 C23 H25 O7 P S c1ccc(cc1)....
18 4EA1 Ki = 0.36 uM 3RX C22 H38 N2 CC(=CCC/C(....
19 4EA2 Ki = 0.36 uM RWZ C22 H38 N2 CC(=CCC/C(....
20 4E9Z - 651 C19 H21 N O c1ccc(cc1)....
21 3ACW - 651 C19 H21 N O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B65; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 B65 1 1
2 702 0.635135 0.959184
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZCQ; Ligand: B65; Similar sites found: 165
This union binding pocket(no: 1) in the query (biounit: 2zcq.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.007474 0.45866 None
2 4RJD TFP 0.03265 0.42224 None
3 1UO5 PIH 0.02317 0.40749 None
4 1XDS DRA 0.02318 0.40426 0.682594
5 4REI 3MV 0.0209 0.43286 1.3245
6 1I0B PEL 0.01548 0.43865 2.04778
7 2YOO K2B 0.01199 0.41784 2.04778
8 1AUA BOG 0.03795 0.41687 2.04778
9 4MRP GSH 0.04124 0.41448 2.04778
10 4CCW VKC 0.04299 0.40627 2.04778
11 3KC1 2T6 0.02806 0.4003 2.04778
12 5MOB A8S 0.006618 0.44938 2.15517
13 1OW4 2AN 0.04694 0.40442 2.32558
14 2E3N 6CM 0.004933 0.40279 2.35294
15 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02646 0.42944 2.38908
16 4LHM AZZ 0.03156 0.42307 2.38908
17 2WH8 II2 0.02636 0.4216 2.38908
18 3CK8 BCD 0.03442 0.41924 2.38908
19 3SHZ 5CO 0.04673 0.40452 2.38908
20 4XRZ SI6 0.01729 0.4019 2.38908
21 3V78 ET 0.017 0.424 2.40385
22 4ZGM 32M 0.02302 0.43339 2.45902
23 2YJD YJD 0.0167 0.41737 2.5
24 4J26 EST 0.04576 0.40169 2.5
25 3TL1 JRO 0.04808 0.4111 2.51572
26 2FT0 ACO 0.0261 0.40777 2.55319
27 1XAP TTB 0.02107 0.40338 2.62172
28 4DM8 REA 0.02027 0.40142 2.62172
29 5EPO TUD 0.0233 0.40711 2.67176
30 1LQY BB2 0.02404 0.40644 2.71739
31 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.0382 0.4254 2.73038
32 1NT4 G1P 0.03911 0.41721 2.73038
33 1SNN 5RP 0.02479 0.41554 2.73038
34 2Q8H TF4 0.04565 0.42869 3.07167
35 1U1J MET 0.01951 0.42201 3.07167
36 1IGW PYR 0.02947 0.42056 3.07167
37 4RQL SNE 0.03635 0.41401 3.07167
38 1J54 TMP 0.008279 0.43238 3.22581
39 2ALG DAO 0.02122 0.43267 3.26087
40 5UNJ RJW 0.02979 0.40491 3.26531
41 4BNU 9KQ 0.01003 0.41248 3.34572
42 3RV5 DXC 0.02516 0.44245 3.37079
43 4G8R 96P 0.03774 0.41499 3.41297
44 4GAA BES 0.01978 0.41373 3.41297
45 5GWE GWM 0.03956 0.412 3.45679
46 1XIU REA 0.02411 0.40639 3.47826
47 4MGA 27L 0.02056 0.43575 3.52941
48 4MGD 27N 0.0419 0.40052 3.52941
49 4TV1 36M 0.00725 0.45669 3.58566
50 5BVT PAM 0.01566 0.40937 3.73134
51 3SDV 911 0.01525 0.42278 3.75427
52 5BVS EIC 0.01455 0.4238 3.78788
53 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.03544 0.41093 3.80952
54 3P7N FMN 0.02359 0.40109 3.87597
55 4S15 4D8 0.0229 0.40169 3.90625
56 2IYG FMN 0.02538 0.41501 4.03226
57 4XNV BUR 0.03815 0.4159 4.09556
58 4Q86 AMP 0.02408 0.41275 4.09556
59 4RKK GLC GLC GLC GLC GLC GLC 0.02562 0.41139 4.09556
60 3WDX BGC BGC GLC 0.0245 0.40032 4.09556
61 1YRX FMN 0.03492 0.40455 4.13223
62 1DKF OLA 0.02913 0.40856 4.25532
63 2GKL PD2 0.02327 0.41697 4.40529
64 5JF2 SF7 0.01851 0.40891 4.41176
65 2OBM ADP 0.02384 0.4324 4.43686
66 5W3Y IHP 0.04411 0.41321 4.43686
67 5W3Y ACO 0.04182 0.40964 4.43686
68 1WS1 BB2 0.02895 0.40552 4.48718
69 2HFN FMN 0.03198 0.40041 4.57516
70 2Y7P SAL 0.02365 0.42831 4.58716
71 3KP6 SAL 0.005033 0.46438 4.63576
72 3K3K A8S 0.0074 0.42448 4.73934
73 3G58 988 0.02764 0.41667 4.77816
74 3GQT UFO 0.02711 0.41353 4.77816
75 3LDW ZOL 0.004387 0.40704 4.77816
76 3LDW IPE 0.0111 0.40022 4.77816
77 2VWA PTY 0.003194 0.46998 4.9505
78 4OAR 2S0 0.01291 0.41328 5.03876
79 1M2Z DEX 0.01141 0.41577 5.05837
80 2BYC FMN 0.01256 0.42701 5.10949
81 4UMJ BFQ 0.005334 0.45843 5.11945
82 1XMY ROL 0.006208 0.45546 5.11945
83 1XM4 PIL 0.01297 0.43006 5.11945
84 1XMU ROF 0.01145 0.42905 5.11945
85 1TFZ 869 0.01407 0.41154 5.11945
86 5MBC FMN 0.02587 0.40795 5.11945
87 1JF0 CZH 0.01043 0.40634 5.12821
88 4F4S EFO 0.04393 0.41331 5.26316
89 5AAN XOC 0.04437 0.41388 5.34759
90 4DW4 U5P 0.01174 0.4285 5.38922
91 2OKL BB2 0.02331 0.4071 5.40541
92 3RLF MAL 0.004249 0.4643 5.46075
93 4NV0 MG7 0.0154 0.42621 5.46075
94 4W4S B29 0.0007768 0.46196 5.80205
95 5IKH 6BW 0.0003253 0.44805 5.80205
96 5AHS COA 0.02829 0.4092 5.80205
97 3KO0 TFP 0.02373 0.42615 5.94059
98 4EJ1 FOL 0.03031 0.40768 5.97015
99 2Z7I 742 0.0006029 0.43202 6.14334
100 4UHF BUA 0.01985 0.41365 6.14334
101 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.04732 0.40774 6.14754
102 1NQ7 ARL 0.01784 0.40675 6.14754
103 4DOL PLM 0.02009 0.41023 6.45161
104 3SQP 3J8 0.004929 0.47261 6.48464
105 5U5G 7VD 0.03801 0.41683 6.48464
106 5J32 IPM 0.04821 0.41181 6.48464
107 4E2J MOF 0.007379 0.41843 6.8
108 3GN8 DEX 0.02266 0.4019 6.82731
109 5K53 STE 0.024 0.40074 6.87023
110 3KDJ A8S 0.01208 0.41769 7.16724
111 4GJY OGA 0.01277 0.4432 7.23404
112 1RDT L79 0.02408 0.40067 7.39437
113 5LXB 7A9 0.03438 0.41637 7.43802
114 4WUJ FMN 0.02606 0.40184 7.48299
115 2O1O RIS 0.00231 0.48447 7.50853
116 3P5P A3C 0.002647 0.44514 7.50853
117 4K7O EKZ 0.03586 0.40333 7.7381
118 3WJO IPE 0.006715 0.46021 7.84983
119 2H12 OAA 0.0458 0.40045 7.84983
120 5UC9 MYR 0.03372 0.40533 7.9646
121 1R5L VIV 0.0125 0.40294 8.01527
122 3DX5 DHB 0.04295 0.40648 8.04196
123 2BCG GER 0.03979 0.41186 8.25243
124 5BVB DOG 0.02425 0.42849 8.33333
125 1J78 VDY 0.005579 0.45795 8.53242
126 4DS8 A8S 0.01327 0.42582 8.61244
127 2VDY HCY 0.02 0.43517 9.21502
128 3ROE THM 0.02195 0.4259 9.43396
129 4AIG FLX 0.01344 0.43321 9.45274
130 4B1V LAB 0.0128 0.43432 9.55631
131 5CX6 CDP 0.02184 0.4333 9.55631
132 4B1W LAB 0.03148 0.41367 9.55631
133 3WBG 2AN 0.02068 0.41277 9.80392
134 2Z9I GLY ALA THR VAL 0.02892 0.42729 9.89761
135 2V5E SCR 0.03695 0.4355 10
136 5MES 7LT 0.02715 0.41349 10.177
137 5JOG 6LT 0.04926 0.40329 10.5058
138 5OCA 9QZ 0.001057 0.5163 10.5991
139 1G27 BB1 0.02112 0.40618 11.3095
140 4DR9 BB2 0.0373 0.40005 11.4583
141 3E3U NVC 0.03605 0.40385 11.6751
142 2XRH NIO 0.02171 0.43426 12
143 5U9J GER 0.03406 0.4195 12.426
144 3FAL REA 0.03468 0.40471 13.1579
145 4RW3 DKA 0.04615 0.40005 13.245
146 4RLT FSE 0.02773 0.41301 13.2911
147 5DCH 1YO 0.004702 0.46889 14.0625
148 5CHR 4NC 0.006243 0.46267 14.5985
149 1H2K OGA 0.04107 0.41291 14.6341
150 1P1M MET 0.01491 0.40478 15.0171
151 5V4R MGT 0.004866 0.47051 15.4321
152 3IX8 TX3 0.0116 0.40184 16.185
153 2CHT TSA 0.03221 0.42085 16.5354
154 4YMU ARG 0.02259 0.4259 16.6667
155 5MWE TCE 0.006369 0.45979 17.1429
156 4V1T ADP 0.02251 0.40783 17.1875
157 3W54 RNB 0.02879 0.40882 18.43
158 4NB5 2JT 0.00587 0.43249 18.7134
159 4KWD JF2 0.005988 0.41672 18.7898
160 3ZCB ATP 0.02503 0.4119 20.9677
161 4UCC ZKW 0.007993 0.45965 22.7468
162 3RET SAL 0.03749 0.40298 27.7228
163 3V66 D3A 0.00000004358 0.56341 31.058
164 4B1X LAB 0.00357 0.46836 31.25
165 3WCA FPS 0.00000001637 0.51271 31.7406
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