Receptor
PDB id Resolution Class Description Source Keywords
4MV6 1.77 Å EC: 6.3.4.14 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM HAEMOPHILUS INF COMPLEX WITH PHOSPHONOACETAMIDE HAEMOPHILUS INFLUENZAE ATP-GRASP LIGASE
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE, REACTION INTERMED PRODUCT BINDING IN HAEMOPHILUS INFLUENZAE BIOTIN CARBOXYLASE. BIOCHEMISTRY V. 54 3860 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PCT A:504;
Valid;
none;
submit data
139.047 C2 H6 N O4 P C(C(=...
EDO A:503;
A:502;
A:501;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RZQ 1.98 Å EC: 6.3.4.14 STRUCTURAL ANALYSIS OF SUBSTRATE, REACTION INTERMEDIATE AND BINDING IN HAEMOPHILUS INFLUENZAE BIOTIN CARBOXYLASE HAEMOPHILUS INFLUENZAE RD KW20 ATP GRASP CARBOXYLASE BIOTIN CARBOXYL CARRIER PROTEIN AND CARBOXYLTRANSFERASE LIGASE
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE, REACTION INTERMED PRODUCT BINDING IN HAEMOPHILUS INFLUENZAE BIOTIN CARBOXYLASE. BIOCHEMISTRY V. 54 3860 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4MV6 - PCT C2 H6 N O4 P C(C(=O)N)P....
2 4RZQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4MV4 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
4 4MV1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 4MV8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 4MV7 - PPF C H3 O5 P C(=O)(O)P(....
7 4MV3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
8 6OI8 - MQV C23 H20 Cl N7 c1cc(c(c(c....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W6O ic50 = 60.8 uM OA3 C10 H13 N3 O CC1(Cc2c(c....
2 3JZI ic50 = 5 uM JZL C23 H28 Cl N5 O2 c1ccc(c(c1....
3 3JZF ic50 = 5 uM JZK C22 H25 Cl N4 O c1ccc(c(c1....
4 3G8C - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 3RV3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2V59 Kd = 6.53 nM LZK C15 H15 N5 O2 COc1cccc(c....
7 2W70 ic50 = 12 uM L22 C7 H7 N5 S c1cnc(nc1c....
8 3RV4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2W6P ic50 = 0.333 uM OA4 C15 H14 N4 Cc1c(ccc2c....
10 3G8D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1DV2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 2V5A ic50 = 150 nM LZL C17 H15 N5 c1ccc(cc1)....
13 2W6N ic50 = 0.125 uM OA2 C18 H17 N3 O2 c1ccc(cc1)....
14 2W6M ic50 = 21.5 uM OA1 C10 H7 Br N2 O2 c1cc(cc(c1....
15 2W6Q ic50 = 25.4 uM OA5 C11 H13 N5 O2 c1ccc(cc1)....
16 2J9G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 2W6Z ic50 = 1500 uM L21 C10 H13 N5 CC(=CCn1cn....
18 6OI9 - MQM C18 H18 Cl2 N6 c1cc(c(c(c....
19 2V58 Kd = 0.82 nM LZJ C13 H9 Br2 N5 c1cc(c(c(c....
20 3RUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2W71 ic50 = 0.334 uM L23 C15 H13 Cl2 N5 Cc1nc(cn1C....
22 2VQD - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
23 4MV6 - PCT C2 H6 N O4 P C(C(=O)N)P....
24 4RZQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 4MV4 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
26 4MV1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 4MV8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
28 4MV7 - PPF C H3 O5 P C(=O)(O)P(....
29 4MV3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
30 6OI8 - MQV C23 H20 Cl N7 c1cc(c(c(c....
31 2VPQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W6O ic50 = 60.8 uM OA3 C10 H13 N3 O CC1(Cc2c(c....
2 3JZI ic50 = 5 uM JZL C23 H28 Cl N5 O2 c1ccc(c(c1....
3 3JZF ic50 = 5 uM JZK C22 H25 Cl N4 O c1ccc(c(c1....
4 3G8C - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 3RV3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2V59 Kd = 6.53 nM LZK C15 H15 N5 O2 COc1cccc(c....
7 2W70 ic50 = 12 uM L22 C7 H7 N5 S c1cnc(nc1c....
8 3RV4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2W6P ic50 = 0.333 uM OA4 C15 H14 N4 Cc1c(ccc2c....
10 3G8D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1DV2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 2V5A ic50 = 150 nM LZL C17 H15 N5 c1ccc(cc1)....
13 2W6N ic50 = 0.125 uM OA2 C18 H17 N3 O2 c1ccc(cc1)....
14 2W6M ic50 = 21.5 uM OA1 C10 H7 Br N2 O2 c1cc(cc(c1....
15 2W6Q ic50 = 25.4 uM OA5 C11 H13 N5 O2 c1ccc(cc1)....
16 2J9G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 2W6Z ic50 = 1500 uM L21 C10 H13 N5 CC(=CCn1cn....
18 6OI9 - MQM C18 H18 Cl2 N6 c1cc(c(c(c....
19 2V58 Kd = 0.82 nM LZJ C13 H9 Br2 N5 c1cc(c(c(c....
20 3RUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2W71 ic50 = 0.334 uM L23 C15 H13 Cl2 N5 Cc1nc(cn1C....
22 2VQD - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
23 4MV6 - PCT C2 H6 N O4 P C(C(=O)N)P....
24 4RZQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 4MV4 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
26 4MV1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 4MV8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
28 4MV7 - PPF C H3 O5 P C(=O)(O)P(....
29 4MV3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
30 6OI8 - MQV C23 H20 Cl N7 c1cc(c(c(c....
31 2VPQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PCT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PCT 1 1
2 PAE 0.578947 0.657895
3 7VD 0.55 0.615385
4 PAH 0.478261 0.833333
5 EOP 0.423077 0.777778
6 CP 0.409091 0.731707
Similar Ligands (3D)
Ligand no: 1; Ligand: PCT; Similar ligands found: 234
No: Ligand Similarity coefficient
1 S0H 1.0000
2 TB6 0.9940
3 SAT 0.9826
4 MPD 0.9819
5 FCN 0.9789
6 POA 0.9616
7 8X3 0.9594
8 COM 0.9590
9 OPE 0.9555
10 3HR 0.9537
11 CHT 0.9531
12 IVA 0.9529
13 POP 0.9518
14 PGA 0.9511
15 MLI 0.9493
16 TAU 0.9480
17 GG6 0.9463
18 2HE 0.9451
19 PPV 0.9440
20 MLA 0.9439
21 EFS 0.9436
22 P7I 0.9427
23 PIS 0.9423
24 ETM 0.9392
25 MLM 0.9388
26 2PN 0.9378
27 1DQ 0.9377
28 FLA 0.9350
29 LLQ 0.9348
30 3PP 0.9343
31 HX2 0.9335
32 XPO 0.9335
33 DMG 0.9327
34 3HL 0.9318
35 ODV 0.9316
36 BTL 0.9311
37 A20 0.9307
38 IPU 0.9302
39 C5J 0.9292
40 VX 0.9285
41 P2D 0.9282
42 AAE 0.9281
43 1GP 0.9264
44 MDN 0.9243
45 BAE 0.9232
46 X1S 0.9210
47 VAL 0.9199
48 9SB 0.9191
49 MLT 0.9187
50 THR 0.9186
51 MAE 0.9185
52 SIN 0.9184
53 9X6 0.9183
54 ASP 0.9166
55 FJO 0.9158
56 PRO 0.9158
57 KIV 0.9147
58 2PC 0.9142
59 4MV 0.9133
60 HYP 0.9127
61 ASN 0.9120
62 TFS 0.9119
63 MRY 0.9106
64 FUM 0.9092
65 PAF 0.9090
66 LEU 0.9082
67 PEP 0.9075
68 T2C 0.9073
69 DTL 0.9071
70 G2H 0.9069
71 1Y8 0.9069
72 PPF 0.9063
73 98J 0.9061
74 G3H 0.9059
75 G3P 0.9059
76 HDA 0.9057
77 2RH 0.9055
78 FW5 0.9053
79 SRT 0.9047
80 ABU 0.9037
81 CIZ 0.9032
82 TFB 0.9031
83 LMR 0.9025
84 TZC 0.9023
85 NMG 0.9021
86 PYC 0.9020
87 THE 0.9006
88 SMV 0.9006
89 H95 0.9005
90 273 0.9004
91 3PY 0.9004
92 FOA 0.9003
93 PMB 0.9002
94 IHG 0.8998
95 SPV 0.8995
96 JBN 0.8994
97 DCL 0.8993
98 IQ0 0.8990
99 HV2 0.8990
100 TLA 0.8987
101 UY7 0.8986
102 PRS 0.8983
103 DPR 0.8981
104 LEA 0.8977
105 SSN 0.8975
106 CRN 0.8972
107 1SP 0.8970
108 HZP 0.8966
109 HIO 0.8956
110 TEO 0.8953
111 MAK 0.8952
112 AKB 0.8948
113 OAA 0.8946
114 TP5 0.8943
115 ITN 0.8941
116 1SA 0.8940
117 13P 0.8937
118 GZ3 0.8935
119 DMV 0.8933
120 COI 0.8930
121 HSE 0.8926
122 ILE 0.8922
123 LER 0.8916
124 ICF 0.8915
125 XBT 0.8913
126 PPR 0.8911
127 DSS 0.8902
128 ALO 0.8897
129 XYL 0.8895
130 RB5 0.8895
131 1AC 0.8893
132 FSG 0.8890
133 GLN 0.8885
134 2KT 0.8883
135 DAS 0.8879
136 TAR 0.8878
137 O7U 0.8874
138 0V5 0.8873
139 PEQ 0.8873
140 IOM 0.8860
141 JYD 0.8857
142 SER 0.8854
143 3SL 0.8854
144 6PC 0.8846
145 ZBT 0.8844
146 TZL 0.8844
147 BAL 0.8844
148 1DV 0.8842
149 1DU 0.8842
150 C21 0.8841
151 BUA 0.8834
152 MSF 0.8826
153 BU4 0.8824
154 2AS 0.8814
155 PBE 0.8810
156 JZ5 0.8809
157 VAH 0.8809
158 RBL 0.8804
159 NXA 0.8801
160 PCA 0.8793
161 SGL 0.8790
162 GLY ALA 0.8790
163 03W 0.8787
164 PUT 0.8787
165 YCP 0.8787
166 XLS 0.8785
167 XUL 0.8780
168 BMD 0.8778
169 ACH 0.8777
170 HSM 0.8776
171 DXX 0.8773
172 DAB 0.8769
173 NVA 0.8768
174 FB2 0.8764
175 BVC 0.8764
176 GLU 0.8762
177 9YL 0.8759
178 GP9 0.8753
179 BEN 0.8750
180 1CO 0.8746
181 SPA 0.8744
182 HCS 0.8742
183 AHB 0.8735
184 AC5 0.8735
185 SAR 0.8734
186 2MH 0.8722
187 4JU 0.8722
188 MET 0.8718
189 J1Z 0.8718
190 CMS 0.8717
191 3PG 0.8716
192 BXO 0.8715
193 URP 0.8715
194 MTG 0.8711
195 BAM 0.8711
196 ITU 0.8710
197 AKG 0.8706
198 284 0.8705
199 CSS 0.8704
200 M58 0.8703
201 DE2 0.8700
202 R67 0.8694
203 23W 0.8694
204 M6W 0.8693
205 3V4 0.8676
206 265 0.8670
207 JAB 0.8668
208 DGY 0.8665
209 SS2 0.8647
210 FBJ 0.8643
211 IZC 0.8642
212 7N0 0.8642
213 ROR 0.8639
214 2PG 0.8638
215 BUB 0.8636
216 2CO 0.8633
217 UYA 0.8631
218 XAP 0.8627
219 ABN 0.8626
220 QSC 0.8620
221 ORN 0.8619
222 SNE 0.8618
223 GUA 0.8609
224 39J 0.8607
225 1SH 0.8599
226 8K2 0.8597
227 3OH 0.8590
228 MEV 0.8588
229 BUQ 0.8583
230 SS1 0.8583
231 I2M 0.8579
232 APY 0.8563
233 54D 0.8557
234 AC0 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RZQ; Ligand: Y7Y; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4rzq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RZQ; Ligand: Y7Y; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4rzq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RZQ; Ligand: ADP; 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: 4rzq.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RZQ; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4rzq.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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