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Receptor
PDB id Resolution Class Description Source Keywords
1WRA 2 Å EC: 3.1.4.38 CRYSTAL STRUCTURE OF PHOSPHORYLCHOLINE ESTERASE DOMAIN OF THE VIRULENCE FACTOR CHOLINE BINDING PROTEIN E FROM S TREPTOCOCCUS PNEUMONIAE STREPTOCOCCUS PNEUMONIAE R6 PHOSPHOCHOLINE IRON ESTERASE CHOLINE BINDING DOMAIN STREPTOCOCCUS PNEUM METALLO LACTAMASE PCE CBPE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHORYLCHOLINE ESTERASE DOMAIN OF THE VIRULENCE FACTOR CHOLINE-BINDING PROTEIN E FROM STREPTOCOCCUS PNEUMONIAE: NEW STRUCTURAL FEATURES AMONG THE METALLO-BETA-LACTAMASE SUPERFAMILY J.BIOL.CHEM. V. 280 28591 20
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:403;
A:404;
B:403;
B:404;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FE A:401;
A:402;
B:401;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
MPD A:502;
A:503;
A:504;
A:505;
A:506;
A:507;
B:1502;
B:1503;
B:1504;
B:1505;
B:1506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
PC A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
184.151 C5 H15 N O4 P C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WRA 2 Å EC: 3.1.4.38 CRYSTAL STRUCTURE OF PHOSPHORYLCHOLINE ESTERASE DOMAIN OF THE VIRULENCE FACTOR CHOLINE BINDING PROTEIN E FROM S TREPTOCOCCUS PNEUMONIAE STREPTOCOCCUS PNEUMONIAE R6 PHOSPHOCHOLINE IRON ESTERASE CHOLINE BINDING DOMAIN STREPTOCOCCUS PNEUM METALLO LACTAMASE PCE CBPE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHORYLCHOLINE ESTERASE DOMAIN OF THE VIRULENCE FACTOR CHOLINE-BINDING PROTEIN E FROM STREPTOCOCCUS PNEUMONIAE: NEW STRUCTURAL FEATURES AMONG THE METALLO-BETA-LACTAMASE SUPERFAMILY J.BIOL.CHEM. V. 280 28591 20
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1WRA - PC C5 H15 N O4 P C[N+](C)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1WRA - PC C5 H15 N O4 P C[N+](C)(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1WRA - PC C5 H15 N O4 P C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PC 1 1
2 OPE 0.518519 0.680851
3 CH5 0.45 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WRA; Ligand: PC; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 1wra.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1VG1 GDP 1.62162
2 4EMI NAD 1.62338
3 1UPT GTP 1.75439
4 1PUJ GNP 1.77305
5 1R4A GNP 1.81818
6 4X17 SIA SIA 1.83824
7 4X17 SIA 1.83824
8 1V97 MTE 1.94805
9 2VVT I24 2.06897
10 2HVW DDN 2.17391
11 3MD0 GDP 2.27273
12 5M04 GDP 2.5
13 5TZJ UD1 2.5974
14 5ZCT ANP 2.61438
15 4GOJ GNP 2.6455
16 4YZC STU 2.92208
17 1V47 ADX 2.92208
18 5E2N V14 3.04183
19 4ASJ N6A 3.07167
20 5WA9 9ZD 3.10078
21 5J1J ANP 3.15789
22 1RE0 GDP 3.16742
23 1I58 ACP 3.1746
24 1OXV ANP 3.57143
25 4B47 GDP 3.57143
26 3D3W NAP 3.68852
27 4INI AMP 3.84615
28 6EW3 S3C 3.87931
29 2J59 GTP 4.16667
30 5AHO TLA 4.22078
31 3TTY GLA 4.22078
32 4NCN GTP 4.22078
33 5CK5 GDP 4.43038
34 4WW8 VD9 4.56274
35 2FH5 GTP 4.86486
36 2P1E LAC 4.87013
37 3NRZ HPA 4.87013
38 5N0L ILE 5.03145
39 1RM0 NAI 5.19481
40 1RM0 D6P 5.19481
41 1EBL COA 5.19481
42 1M2O GNP 5.26316
43 4GAH 0ET 5.26316
44 4LC1 GDP 5.34125
45 1YRB GDP 5.34351
46 2GKS ADP 5.51948
47 3RWO GDP 5.94595
48 1XTT U5P 6.01852
49 1UPF URF 6.25
50 2CUL FAD 6.46552
51 5EE5 GTP 6.57277
52 4M9Q GNP 6.60793
53 2BR6 HSL 6.74603
54 2IMI GSH 6.78733
55 6G14 G4P 6.80272
56 1R27 MGD 6.81818
57 1RM6 PCD 6.8323
58 5BSH PRO 6.85921
59 3DOE GTP 7.27273
60 2FZH DH1 7.28155
61 2WAT COA 7.37705
62 1G7S GDP 7.46753
63 2G77 GDP 7.46753
64 3O2Q PRO THR SEP PRO SER TYR 7.94393
65 2RCN GDP 8.44156
66 6HOY TSN 8.60927
67 4UTG ANP 8.67052
68 5EYG NAP 8.67924
69 2V6K TGG 8.8785
70 1JJE BYS 9.00901
71 2QDT I38 9.29368
72 1L7P SEP 9.47867
73 4EXS X8Z 9.92647
74 5MF5 C2E 10.1562
75 1M2X MCO 10.3139
76 3UKR CKH 10.3896
77 1SKQ GDP 10.7143
78 5HIP 61O 10.8911
79 6CGZ HL6 10.9929
80 5ZGI SIN 11.157
81 5DI3 GNP 11.3514
82 4TYT S3C 11.4537
83 3PY5 AMP 11.6788
84 1KSH GDP 11.8421
85 1FC4 AKB PLP 12.013
86 4KAX GTP 13.0435
87 4ZI2 GNP 14.8148
88 1J2J GTP 17.7778
89 3T12 GDP ALF 27.2059
90 4ZO3 C6L 29.5918
Pocket No.: 2; Query (leader) PDB : 1WRA; Ligand: PC; Similar sites found with APoc: 88
This union binding pocket(no: 2) in the query (biounit: 1wra.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5LB3 ADP 1.2987
2 6F30 UD1 1.94805
3 2WSB NAD 1.9685
4 6F9Q NAD 2.20588
5 4XG0 CIT 2.27273
6 4XFR CIT 2.27273
7 2ZJ1 NAD 2.5974
8 2ZJ1 ARJ 2.5974
9 1FDJ 2FP 2.5974
10 4Z87 5GP 2.5974
11 5BJX NAD 2.5974
12 1FDJ 13P 2.5974
13 3MKN DNB 2.5974
14 3AFN NAP 2.71318
15 4RHE FMN 2.87081
16 2A2C ADP 2.92208
17 2A2C NG1 2.92208
18 6GCB GSH 2.92208
19 6APL C5P 2.92208
20 2E7Z MGD 2.92208
21 1QPB PYM 2.92208
22 2UZ1 TPP 2.92208
23 1Z08 GNP 2.94118
24 5NM7 GLY 3.00752
25 4BAS GNP 3.01508
26 5GVL GI8 3.24675
27 5GVL PLG 3.24675
28 1IV2 CDP 3.28947
29 4A1O AMZ 3.57143
30 1WF3 GNP 3.65448
31 3DFR NDP 3.7037
32 1P3D UMA 3.8961
33 5AK0 8V1 3.8961
34 1P31 EPU 3.8961
35 3HRD MCN 3.8961
36 1QY1 PRZ 4.02299
37 4CQM NAP 4.09836
38 1KAO GDP 4.19162
39 1IHU ADP 4.22078
40 3SWG EPZ 4.22078
41 1IHU AF3 4.22078
42 1FFU CDP 4.29448
43 4RF2 NAP 4.41176
44 1IY8 NAD 4.49438
45 1KWK GAL 4.54545
46 4XFM THE 4.54545
47 3B8X G4M 4.54545
48 2CFA FAD 4.60829
49 3NRZ MTE 4.87013
50 1FIQ SAL 4.87013
51 1FIQ MTE 4.87013
52 3FC4 EDO 4.87013
53 5OCQ CIT 4.91228
54 1JNQ EGT 5.19481
55 2RHQ GAX 5.19481
56 3A4V PYR 5.19481
57 3A4V NAD 5.19481
58 5EJ2 NAD 5.84416
59 2D7C GTP 5.98802
60 4C3Y ANB 6.16883
61 1ZBQ NAD 6.16883
62 5KKB BMA NAG MAN MAN MAN MAN MAN MAN MAN 6.16883
63 4EDK GTP 6.16883
64 1T3Q MCN 6.25
65 4UCF GLA 6.49351
66 1NYT NAP 6.64207
67 4ZA2 NAD 6.71937
68 1TOI HCI 6.81818
69 4MO4 ACP 6.81818
70 3JVH HHV 7.65027
71 2X9L BOG 8.05861
72 3CV6 HXS 8.11688
73 3CV6 NAP 8.11688
74 5Z5I XYP 8.44156
75 2CFC NAD 8.8
76 2PA4 UPG 9.09091
77 1NFQ NAI 9.23077
78 1LBF 137 9.31174
79 1GEG NAD 9.375
80 3IOI 1GW 9.39597
81 2GJ8 ALF GDP 9.88372
82 5MKG C2E 10.2362
83 2J5V PCA 10.3896
84 5E5U MLI 12.5
85 2BL9 CP6 13.8655
86 5ZYN FAD 14.6104
87 4C8E C5P 22.5275
88 2HV8 GTP 31.25
Pocket No.: 3; Query (leader) PDB : 1WRA; Ligand: PC; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1wra.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1SVK ALF GDP 1.62338
2 6CHP F0Y 4.34783
3 5Z2M GTP 7.24638
4 1N7G GDR 7.46753
5 2PHN GDP 11.4173
6 2W9S NDP 11.8012
Pocket No.: 4; Query (leader) PDB : 1WRA; Ligand: PC; 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: 1wra.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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