Receptor
PDB id Resolution Class Description Source Keywords
6G37 1.48 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HASPIN IN COMPLEX WITH 5-FLUOROTUBERCID HOMO SAPIENS KINASE INHIBITORS SLOW OFF-RATE KINETICS HALOGEN STRUCTGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSFERASE
Ref.: HALOGEN-AROMATIC PI INTERACTIONS MODULATE INHIBITOR RESIDENCE TIMES. ANGEW. CHEM. INT. ED. ENGL. V. 57 7220 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FTU A:801;
Valid;
none;
Kd = 42.7 nM
284.244 C11 H13 F N4 O4 c1c(c...
PO4 A:800;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G34 1.76 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HASPIN IN COMPLEX WITH 5-IODOTUBERCIDIN HOMO SAPIENS KINASE INHIBITORS SLOW OFF-RATE KINETICS HALOGEN STRUCTGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSFERASE
Ref.: HALOGEN-AROMATIC PI INTERACTIONS MODULATE INHIBITOR RESIDENCE TIMES. ANGEW. CHEM. INT. ED. ENGL. V. 57 7220 2018
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FTU; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 FTU 1 1
2 5ID 0.622951 0.969231
3 EKH 0.622951 0.969231
4 EKK 0.612903 0.969231
5 TO1 0.603175 0.909091
6 HO4 0.59375 0.909091
7 SGV 0.584615 0.923077
8 TBN 0.447761 0.9375
9 RAB 0.447761 0.923077
10 XYA 0.447761 0.923077
11 ADN 0.447761 0.923077
12 ZJB 0.441558 0.821918
13 2FA 0.422535 0.969697
14 5I5 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: FTU; Similar ligands found: 191
No: Ligand Similarity coefficient
1 NOS 0.9730
2 1DA 0.9728
3 A 0.9719
4 AD3 0.9718
5 7CI 0.9714
6 5AD 0.9690
7 A4D 0.9676
8 GMP 0.9602
9 RPP 0.9584
10 PRH 0.9575
11 HPR 0.9575
12 MTA 0.9566
13 UA2 0.9555
14 IMH 0.9554
15 MDR 0.9544
16 MG7 0.9540
17 CFE 0.9532
18 9DI 0.9529
19 GNG 0.9507
20 8OX 0.9504
21 3D1 0.9504
22 6MD 0.9499
23 FMC 0.9497
24 5N5 0.9495
25 4UO 0.9495
26 FMB 0.9491
27 MTP 0.9490
28 DBM 0.9489
29 5FD 0.9468
30 3AD 0.9453
31 SNI 0.9448
32 CL9 0.9437
33 3DT 0.9433
34 TAL 0.9428
35 F01 0.9424
36 5NB 0.9407
37 26A 0.9404
38 PUR 0.9402
39 Y3J 0.9397
40 3BH 0.9382
41 NWW 0.9381
42 5UD 0.9375
43 FM2 0.9363
44 5CD 0.9356
45 5F1 0.9303
46 FM1 0.9300
47 IMG 0.9278
48 2FD 0.9277
49 CC5 0.9262
50 THM 0.9262
51 ARJ 0.9249
52 NOC 0.9249
53 13A 0.9236
54 MTH 0.9226
55 7D7 0.9224
56 CTN 0.9208
57 URI 0.9188
58 RFZ 0.9181
59 NNR 0.9172
60 0DN 0.9170
61 UX0 0.9140
62 MCY 0.9135
63 MTM 0.9133
64 DCF 0.9111
65 AFX 0.9107
66 MCF 0.9099
67 8HG 0.9089
68 3L1 0.9080
69 ZYV 0.9062
70 MZR 0.9059
71 NWQ 0.9053
72 5BT 0.9052
73 SCT 0.9051
74 B86 0.9036
75 ZAS 0.9030
76 DUR 0.9027
77 4P8 0.9019
78 NEC 0.9018
79 ID2 0.9017
80 H7S 0.9015
81 TIA 0.9001
82 I5A 0.9001
83 XYP AHR 0.8995
84 TMC 0.8993
85 XYP XYS 0.8974
86 CDY 0.8972
87 NIR 0.8965
88 0GA 0.8951
89 2TU 0.8947
90 8DA 0.8945
91 DCZ 0.8938
92 5AE 0.8935
93 RBV 0.8928
94 CMP 0.8928
95 5JT 0.8923
96 92O 0.8923
97 XTS 0.8910
98 A4V 0.8908
99 LLT 0.8899
100 M02 0.8890
101 5MD 0.8884
102 XYS XYS 0.8878
103 XYP XIF 0.8871
104 XIF XYP 0.8871
105 ACK 0.8871
106 KF5 0.8870
107 QQY 0.8855
108 CTD 0.8839
109 XYS XYP 0.8833
110 QQX 0.8826
111 ACE TRP 0.8820
112 M01 0.8820
113 BGC GLC 0.8819
114 5P7 0.8816
115 P2L 0.8814
116 GEO 0.8814
117 9UL 0.8813
118 SA0 0.8813
119 1Q4 0.8809
120 XYP XDN 0.8806
121 XDN XYP 0.8806
122 EXX 0.8805
123 CTE 0.8804
124 URD 0.8804
125 EP4 0.8804
126 3DH 0.8804
127 KL2 0.8798
128 AMP 0.8791
129 AHU 0.8789
130 H4B 0.8786
131 ID8 0.8786
132 6J3 0.8782
133 NEO 0.8780
134 VCE 0.8777
135 8P3 0.8767
136 PE2 0.8765
137 6J9 0.8761
138 MPU 0.8753
139 TRP 0.8748
140 6GR 0.8747
141 AC2 0.8744
142 A4G 0.8733
143 2L2 0.8733
144 GA2 0.8733
145 3AK 0.8727
146 3Y7 0.8717
147 MXD 0.8717
148 78P 0.8715
149 ZEZ 0.8715
150 AJD 0.8709
151 MBY 0.8699
152 SGP 0.8694
153 ZIQ 0.8691
154 ER6 0.8691
155 Z8B 0.8688
156 XIL 0.8679
157 HVE 0.8676
158 JMQ 0.8665
159 RR7 GLC 0.8662
160 GLC IFM 0.8660
161 X2M 0.8655
162 XDL XYP 0.8652
163 IMQ 0.8649
164 NEU 0.8641
165 3AM 0.8638
166 TLF 0.8638
167 IFM BMA 0.8630
168 IMP 0.8628
169 AOJ 0.8628
170 BRD 0.8625
171 EXG 0.8624
172 DTE 0.8621
173 DIH 0.8620
174 GAL FUC 0.8618
175 MAN IFM 0.8616
176 2L1 0.8613
177 SRA 0.8604
178 ITW 0.8603
179 BVD 0.8601
180 N5O 0.8600
181 WS6 0.8595
182 7D1 MAN 0.8592
183 Z15 0.8583
184 Z2T 0.8583
185 HA6 0.8582
186 IFM BGC 0.8563
187 A3N 0.8563
188 AGV 0.8557
189 B52 0.8552
190 EXL 0.8550
191 GLC DMJ 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6G34; Ligand: 5ID; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 6g34.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4OH4 ANP 2.2409
2 4UX9 ANP 4.48179
3 4CFU 2WC 4.62046
4 4CFU 2WC 4.62046
5 6GUE FB8 4.63576
6 4BCN T9N 4.66667
7 4BCN T9N 4.66667
8 6FYV 3NG 5.63798
9 3SRV S19 5.77617
10 3SRV S19 5.77617
11 6G33 5ID 6.16247
12 6G33 5ID 6.16247
13 5X8I SQZ 6.16247
14 5LPB ADP 6.75676
15 2VN9 GVD 6.97674
16 2VN9 GVD 6.97674
17 5LI1 ANP 8.96359
18 1V0O INR 9.02778
19 1U5R ATP 9.52381
20 1U5R ATP 9.52381
21 1UNH IXM 10.9589
22 2ZV2 609 11.0738
23 1BYG STU 12.0448
24 2V7O DRN 12.7976
25 1O9U ADZ 14.2857
26 6JKM ADP 18.4751
27 6GU6 1QK 29.6919
28 5HQ0 LZ9 29.6919
APoc FAQ
Feedback