Receptor
PDB id Resolution Class Description Source Keywords
2ILV 2.27 Å EC: 2.4.99.4 CRYSTAL STRUCTURE OF MULTIFUNCTIONAL SIALYLTRANSFERASE FROM PASTEURELLA MULTOCIDA WITH CMP AND ALPHA-LACTOSE BOUND PASTEURELLA MULTOCIDA SIALYLTRANSFERASE CMP ALPHA-LACTOSE TWO ROSSMANN DOMAINSTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF PASTEURELLA MULTOCIDA SIALYLTRANSFERASE COMPLEXES WITH ACCEPTOR AND DONOR ANALOGUES REVEAL SUBSTRATE BINDING SITES AND CATALY MECHANISM. BIOCHEMISTRY V. 46 6288 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C5P A:1427;
 Valid;
 none;
 submit data
323.197 C9 H14 N3 O8 P C1=CN...
GLC GAL B:1;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IHK 1.9 Å EC: 2.4.99.4 CRYSTAL STRUCTURE OF MULTIFUNCTIONAL SIALYLTRANSFERASE FROM PASTEURELLA MULTOCIDA WITH CMP-3F(EQUATORIAL)-NEU5AC BOUND PASTEURELLA MULTOCIDA CMP-3F(EQUATORIAL)-NEU5AC SIALYLTRANSFERASE TWO-ROSSMANN DOMTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF PASTEURELLA MULTOCIDA SIALYLTRANSFERASE COMPLEXES WITH ACCEPTOR AND DONOR ANALOGUES REVEAL SUBSTRATE BINDING SITES AND CATALY MECHANISM. BIOCHEMISTRY V. 46 6288 2007
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
10 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
11 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
10 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
11 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C5P; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 C5P 1 1
2 CAR 1 1
3 C 1 1
4 CDP 0.787879 0.985507
5 CTP 0.753623 0.985507
6 HF4 0.753623 0.985507
7 CDP MG 0.735294 0.956522
8 2TM 0.732394 0.944444
9 0RC 0.689189 0.905405
10 7XL 0.689189 0.930556
11 16B 0.676471 0.930556
12 AR3 0.672131 0.842857
13 CTN 0.672131 0.842857
14 C2G 0.662338 0.943662
15 I5A 0.634921 0.828571
16 C5G 0.634146 0.930556
17 CDC 0.62963 0.8375
18 CDM 0.621951 0.881579
19 CXY 0.607143 0.930556
20 TKW 0.591549 0.985507
21 C3P 0.585714 0.956522
22 CDP RB0 0.581395 0.90411
23 5HM 0.575342 0.944444
24 U5P 0.571429 0.941176
25 U 0.571429 0.941176
26 CSQ 0.555556 0.917808
27 CSV 0.555556 0.917808
28 1AA 0.554348 0.893333
29 FZQ 0.548781 0.785714
30 A7R 0.542553 0.917808
31 C2P 0.541667 0.942857
32 PMT 0.540816 0.860759
33 DC 0.540541 0.902778
34 DCM 0.540541 0.902778
35 HQ5 0.523256 0.767442
36 DKZ 0.521127 0.733333
37 YSC 0.5 0.776471
38 G G 6MZ C 0.5 0.825
39 91P 0.495146 0.839506
40 FN5 0.495146 0.858974
41 DOC 0.493333 0.902778
42 5BU 0.486842 0.876712
43 ICR 0.486842 0.861111
44 2AA 0.485714 0.683673
45 MCN 0.485714 0.807229
46 GPC 0.481481 0.829268
47 NCC 0.481132 0.905405
48 G C 0.481132 0.848101
49 5FU 0.48 0.876712
50 CSF 0.476636 0.858974
51 PCD 0.464286 0.770115
52 C5P SIA 0.458716 0.88
53 YYY 0.451219 0.890411
54 UDP 0.45 0.927536
55 CNU 0.45 0.915493
56 44P 0.448718 0.888889
57 DCP 0.447059 0.890411
58 GTF 0.436782 0.890411
59 V12 0.43617 0.7375
60 NUP 0.435897 0.929577
61 GCQ 0.435294 0.890411
62 UTP 0.433735 0.927536
63 2KH 0.428571 0.901408
64 U5F 0.428571 0.927536
65 UP6 0.428571 0.887324
66 NVG 0.427083 0.719512
67 0KX 0.425287 0.866667
68 S5P 0.423077 0.853333
69 GEO 0.418919 0.77027
70 H2U 0.415584 0.861111
71 UDP UDP 0.414634 0.898551
72 FNU 0.4125 0.88
73 JW5 0.4125 0.901408
74 8GM 0.411765 0.906667
75 LDC 0.410959 0.77027
76 DCZ 0.410959 0.77027
77 UPU 0.409091 0.9
78 6MZ C U 0.408 0.825
79 BMP 0.405063 0.901408
80 BMQ 0.402597 0.885714
81 8OP 0.402299 0.853333
82 UNP 0.402299 0.901408
83 DCT 0.402299 0.890411
84 U6M 0.4 0.914286
Ligand no: 2; Ligand: GLC GAL; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: C5P; Similar ligands found: 142
No: Ligand Similarity coefficient
1 CH 0.9807
2 PSU 0.9797
3 UMP 0.9776
4 DUS 0.9706
5 DDN 0.9698
6 DU 0.9681
7 TMP 0.9620
8 UMC 0.9598
9 IRP 0.9533
10 AMZ 0.9533
11 PFU 0.9532
12 NIA 0.9529
13 AMP 0.9513
14 C2R 0.9509
15 UFP 0.9506
16 9L3 0.9500
17 U4S 0.9494
18 BRU 0.9482
19 AIR 0.9480
20 NYM 0.9479
21 QBT 0.9471
22 5CM 0.9448
23 FDM 0.9448
24 O7E 0.9419
25 5IU 0.9402
26 D4M 0.9351
27 2DT 0.9345
28 8BR 0.9326
29 IMP 0.9320
30 U1S 0.9319
31 6CN 0.9309
32 U2S 0.9298
33 AMP MG 0.9280
34 FMP 0.9260
35 MZP 0.9257
36 D5M 0.9216
37 DA 0.9216
38 IMU 0.9202
39 IRN 0.9199
40 NCN 0.9197
41 U3S 0.9187
42 AS 0.9177
43 GAR 0.9159
44 AOC 0.9149
45 6MZ 0.9145
46 FAI 0.9142
47 NMN 0.9138
48 6AU 0.9122
49 M2T 0.9120
50 G 0.9107
51 OMP 0.9106
52 6MA 0.9074
53 5HU 0.9071
54 T3S 0.9035
55 2OM 0.9033
56 A3N 0.9031
57 5GP 0.9030
58 N5O 0.9019
59 NEC 0.9006
60 9XZ 0.8998
61 XMP 0.8978
62 ATM 0.8973
63 71V 0.8972
64 6HW 0.8969
65 ZAS 0.8940
66 2GE 0.8926
67 43J 0.8926
68 MTA 0.8908
69 DGP 0.8904
70 DG 0.8904
71 TXS 0.8889
72 O8M 0.8880
73 PZB 0.8854
74 AHG 0.8853
75 CMP 0.8849
76 JLN 0.8841
77 49K 0.8829
78 6SY 0.8820
79 ROL 0.8818
80 5QT 0.8817
81 103 0.8810
82 BHF 0.8806
83 O7M 0.8798
84 IGP 0.8768
85 URI 0.8768
86 N8M 0.8764
87 8OG 0.8758
88 43G 0.8748
89 CC6 0.8736
90 RP1 0.8723
91 5DE 0.8723
92 FT2 0.8723
93 2T4 0.8720
94 TDH 0.8704
95 K6B 0.8695
96 FT1 0.8695
97 1CE 0.8695
98 DUD 0.8692
99 93A 0.8688
100 205 0.8685
101 5AE 0.8677
102 T1D 0.8676
103 HMK 0.8675
104 SP1 0.8672
105 UUA 0.8671
106 BL6 0.8669
107 DRM 0.8664
108 J84 0.8659
109 RVA 0.8659
110 URD 0.8659
111 6DE 0.8651
112 K8W 0.8644
113 SW4 0.8644
114 F0G 0.8643
115 EFX 0.8639
116 Q2S 0.8637
117 6HV 0.8634
118 5UD 0.8627
119 TYD 0.8626
120 FBP 0.8624
121 D1L 0.8623
122 AFP 0.8620
123 6HZ 0.8616
124 VIB 0.8613
125 27M 0.8603
126 DUR 0.8600
127 0SX 0.8592
128 65W 0.8592
129 F01 0.8592
130 FDP 0.8591
131 VBC 0.8591
132 101 0.8584
133 AZU 0.8579
134 S1D 0.8576
135 90J 0.8571
136 4V9 0.8566
137 JSX 0.8563
138 T3P 0.8561
139 BL7 0.8548
140 9RK 0.8539
141 HDU 0.8530
142 U4J 0.8530
Ligand no: 2; Ligand: GLC GAL; Similar ligands found: 153
No: Ligand Similarity coefficient
1 GLC GAL 1.0000
2 BGC GAL 0.9939
3 GLC BGC 0.9708
4 MGL GAL 0.9644
5 PA1 GCS 0.9638
6 BMA GAL 0.9621
7 BGC BGC 0.9620
8 BGC Z9D 0.9601
9 ABL 0.9534
10 SHG BGC 0.9495
11 FRU GAL 0.9492
12 NOY BGC 0.9473
13 GLC GLC 0.9449
14 GCS GCS 0.9448
15 BGC OXZ 0.9401
16 GCU BGC 0.9395
17 9MR 0.9371
18 IFM BGC 0.9339
19 SGC BGC 0.9325
20 MGL SGC 0.9323
21 GAL NOK 0.9310
22 NOK GAL 0.9310
23 GAL NGT 0.9309
24 NGT GAL 0.9309
25 BMA BGC 0.9303
26 YIO GAL 0.9301
27 145 0.9284
28 NDG GAL 0.9259
29 FUC GAL 0.9248
30 NAG GAL 0.9240
31 GAL GC2 0.9214
32 MAN BMA 0.9167
33 IDC 0.9114
34 GAL GAL 0.9109
35 BMA BMA 0.9105
36 LOG GAL 0.9094
37 ISX 0.9080
38 43S 0.9071
39 GAL GLA 0.9062
40 IFM BMA 0.9056
41 BGC GLC 0.9028
42 4WS GAL 0.9010
43 MHD GAL 0.9006
44 JRO 0.8990
45 MAV BEM 0.8980
46 BEM LGU 0.8965
47 A2G GAL 0.8955
48 MBG GAL 0.8920
49 NGA GAL 0.8910
50 MA1 GLC 0.8908
51 LAM 0.8904
52 64I 0.8886
53 NAG GCD 0.8880
54 NAG GAD 0.8880
55 6GR 0.8879
56 IXM 0.8874
57 NAG GC4 0.8870
58 GAL FUC 0.8851
59 ZT2 0.8848
60 GRI 0.8844
61 BQZ 0.8840
62 636 0.8840
63 BEM BEM 0.8834
64 CZ0 0.8829
65 LG7 0.8823
66 683 0.8822
67 DTK 0.8806
68 GWD 0.8804
69 9CE 0.8804
70 TXQ 0.8803
71 BGC SGA 0.8792
72 MYG 0.8786
73 SGC GLC 0.8781
74 19E 0.8774
75 6EN 0.8773
76 EZB 0.8771
77 MNY 0.8764
78 MGC GAL 0.8761
79 7D0 0.8752
80 DSQ 0.8745
81 GCO GAL 0.8744
82 NXB 0.8741
83 BNY 0.8738
84 HFZ 0.8738
85 CC6 0.8737
86 38E 0.8728
87 HO4 0.8727
88 XYS XYP 0.8724
89 HDU 0.8722
90 NDG GAD 0.8710
91 9RM 0.8706
92 MMA XYP 0.8705
93 JMS 0.8705
94 2HN 0.8704
95 581 0.8703
96 XYP XYP 0.8698
97 K3Q 7CV 0.8695
98 JY4 0.8693
99 TGW 0.8693
100 MNX 0.8689
101 NOM 0.8689
102 GLO BGC 0.8686
103 LM7 0.8683
104 AFX 0.8680
105 GAL NPO 0.8676
106 147 0.8676
107 8SK 0.8669
108 DS8 0.8667
109 5I5 0.8667
110 E3Y 0.8667
111 43U 0.8667
112 E44 0.8663
113 553 0.8661
114 CB1 0.8654
115 XYP XIM 0.8651
116 MVL BMA 0.8651
117 56N 0.8651
118 DNQ 0.8650
119 CJZ 0.8648
120 LUM 0.8646
121 HNA 0.8645
122 17C 0.8645
123 EUN 0.8642
124 U19 0.8638
125 LFN 0.8636
126 1YE 0.8634
127 DY9 0.8632
128 XYS XYS 0.8625
129 GMP 0.8625
130 113 0.8625
131 47N 0.8619
132 MQS 0.8605
133 GAT 0.8604
134 B2X 0.8603
135 041 0.8596
136 TLF 0.8594
137 MTA 0.8590
138 6J3 0.8588
139 ID8 0.8585
140 RPP 0.8584
141 XIF XYP 0.8579
142 XYP XYS 0.8575
143 XDL XYP 0.8574
144 1FL 0.8564
145 BZC 0.8559
146 B2L 0.8554
147 LOX XYP 0.8551
148 WS6 0.8541
149 8WB 0.8538
150 FHI 0.8535
151 GN6 0.8535
152 ZJB 0.8531
153 ADN 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IHK; Ligand: CSF; 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: 2ihk.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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