-->
Receptor
PDB id Resolution Class Description Source Keywords
1XF1 1.9 Å EC: 3.4.21.- STRUCTURE OF C5A PEPTIDASE- A KEY VIRULENCE FACTOR FROM STREPTOCOCCUS STREPTOCOCCUS PYOGENES C5A PEPTIDASE HYDROLASE
Ref.: STRUCTURE OF THE STREPTOCOCCAL CELL WALL C5A PEPTIDASE PROC.NATL.ACAD.SCI.USA V. 102 18391 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1107;
B:1108;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA A:1109;
B:1110;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CIT A:1101;
A:1103;
A:1105;
B:1102;
B:1104;
B:1106;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XF1 1.9 Å EC: 3.4.21.- STRUCTURE OF C5A PEPTIDASE- A KEY VIRULENCE FACTOR FROM STREPTOCOCCUS STREPTOCOCCUS PYOGENES C5A PEPTIDASE HYDROLASE
Ref.: STRUCTURE OF THE STREPTOCOCCAL CELL WALL C5A PEPTIDASE PROC.NATL.ACAD.SCI.USA V. 102 18391 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1XF1 - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1XF1 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1XF1 - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found with APoc: 80
This union binding pocket(no: 1) in the query (biounit: 1xf1.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2H21 SAM 1.36364
2 1I2B NAD 1.48515
3 1I2B UPG 1.48515
4 1I2B USQ 1.48515
5 3AI7 TPP 1.56438
6 3VRY B43 1.98238
7 3OKP GDD 2.03046
8 1F5V FMN 2.08333
9 1U3D FAD 2.1611
10 1OBB NAD 2.29167
11 1RC0 KT5 2.39234
12 2J4D FAD 2.47619
13 1XSE NDP 2.71186
14 1Q5H DUD 2.72109
15 4PIV NDP 2.72727
16 3HKW IX6 2.75387
17 4ITU 1HS 2.97398
18 5FFF 5XC 3.11284
19 1KQB BEZ 3.22581
20 1KQB FMN 3.22581
21 5XWC NAP 3.26087
22 5XWC 2IT 3.26087
23 5XWC 8GL 3.26087
24 1XPM HMG 3.28283
25 6BXI ANP 3.3033
26 2RHQ GAX 3.34773
27 5GUD 2IT 3.39703
28 5GUD NDP 3.39703
29 4LY9 1YY 3.45369
30 4LY9 S6P 3.45369
31 6H3O FAD 3.53303
32 2PV7 NAD 3.69128
33 4EOX 0S5 3.94089
34 4E93 GUI 3.97878
35 4K26 SFF 3.98551
36 4K26 NDP 3.98551
37 4RGQ 13P 4.07609
38 4RGQ 1GP 4.07609
39 3CH6 311 4.1958
40 3CH6 NAP 4.1958
41 3K87 FAD 4.32432
42 5J62 FMN 4.329
43 2ISJ FMN 4.34783
44 2FHK MFN 4.39189
45 4CYI ATP 4.56621
46 1V5Y FMN 4.60829
47 1V5Y 4HC 4.60829
48 1G27 BB1 4.7619
49 5DEY 59T 5.05051
50 4O1M NAD 5.07937
51 3N2S FMN 5.22088
52 4GKV NAD 5.35714
53 1N7G GDR 5.77428
54 1N7G NDP 5.77428
55 3A4V PYR 5.99369
56 2ZAT NAP 6.15385
57 5ZFJ 9BF 6.1674
58 4CLO NAP 6.59722
59 6CI9 NAP 6.94981
60 4MO2 FDA 7.06522
61 1AJQ SPA 7.17703
62 2BLN FON 7.21311
63 2BLN U5P 7.21311
64 1Q1Y BB2 7.32984
65 4P86 5GP 8.19672
66 3SLS ANP 8.22368
67 1BKJ FMN 8.33333
68 4R84 CSF 8.74751
69 5JF2 SF7 8.82353
70 4W6Z 8ID 8.93372
71 2CHT TSA 9.44882
72 4QLX FMN 9.58904
73 1Q11 TYE 9.67742
74 1RE0 AFB 9.7561
75 4EO3 FMN 11.1801
76 5K4W THR 11.215
77 5K4W NAI 11.215
78 2RIF AMP 11.3475
79 5ENQ 5QE 16.568
80 1WS1 BB2 17.9487
Pocket No.: 2; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found with APoc: 110
This union binding pocket(no: 2) in the query (biounit: 1xf1.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 4IP7 FBP 1.4733
3 3C1O NAP 1.55763
4 4GR5 APC 1.57895
5 4GXQ ATP 1.58103
6 5MST AMP 1.61987
7 3KLL MAL 1.72786
8 1V97 FAD 1.83585
9 4WNK 453 1.83946
10 3KXW 1ZZ 1.86441
11 4WCX SAM 1.875
12 5WJ6 B4A 2.04082
13 5MSD AMP 2.05184
14 5MSD BEZ 2.05184
15 2GMH FAD 2.05479
16 4NVQ 2OD 2.10526
17 4NVQ SAH 2.10526
18 5JIY SAM 2.18978
19 3FC4 EDO 2.31533
20 2NU8 COA 2.43056
21 5EW9 5VC 2.58303
22 5XFV FMN 2.69461
23 5EY9 5SV 2.7027
24 5XVG 8FX 2.73038
25 2ZXG S23 2.87356
26 4B2D FBP 2.91971
27 1W55 C 2.96496
28 4DM8 REA 2.99625
29 1IG3 VIB 3.04183
30 5N9X 8QN 3.21361
31 1UDH URA 3.27869
32 3VOZ 04A 3.49206
33 3ETG GTP 3.59281
34 1YEJ PNF 3.65297
35 2R3A SAM 3.66667
36 4R0M FA5 3.7325
37 4UIN QI9 3.73832
38 4Z0G 5GP 3.87409
39 4R6W PC 3.87597
40 2D2I NAP 3.94737
41 2R5C C6P 3.9627
42 3Q2H QHF 4.0404
43 4EU7 CIT 4.0856
44 3OU2 SAH 4.12844
45 4UMX NAP 4.23529
46 4OR7 NAP 4.24242
47 4D5G TPP 4.24448
48 4D5G FAD 4.24448
49 4M4K GDU 4.52962
50 4M4K XYP XYP 4.52962
51 5CUO COA 4.9505
52 3FO2 BZH 5.02283
53 4YFY 1YJ 5.11811
54 4XUB 43D 5.12821
55 1I0S NAP 5.32544
56 1I0S FMN 5.32544
57 2XWL CTP 5.38117
58 1L2T ATP 5.53191
59 3IHZ FK5 5.55556
60 5HS2 CTP 5.60345
61 5F1H 5U6 5.69106
62 5GM1 SAH 5.72391
63 5KAX RHQ 6.0241
64 1MZV AMP 6.38298
65 3DCJ THH 6.51163
66 1IG0 VIB 6.58307
67 4LI4 AMP 6.61765
68 5TQZ GLC 6.66667
69 1QD0 RR6 7.03125
70 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 7.05128
71 5ODQ FAD 7.14286
72 1TT8 PHB 7.31707
73 2EUG URA 7.42358
74 4X3R 686 7.44249
75 1G8K MGD 7.5188
76 5VYR B62 7.66284
77 5VYR GMP 7.66284
78 5VYQ FON 7.84314
79 5X9D 80F 7.89474
80 3FCI 3FI 8.07175
81 4DRJ RAP 8.16327
82 3RMK BML 8.43373
83 1APZ ASP 8.51064
84 3P9Y N7P THR SEP PRO SER TYR SET 9.09091
85 3B7G ANP 9.13043
86 4YQE PLQ 9.13706
87 4YQE FMN 9.13706
88 5GPG RAP 9.40171
89 1PBK RAP 9.48276
90 5W7K SAH 9.61539
91 4LAY I63 9.64286
92 3L5R 47X 9.83607
93 1L1Q 9DA 10.2151
94 1FKB RAP 10.2804
95 1C9H RAP 10.2804
96 4QT2 RAP 10.687
97 2PIE GLU LEU LYS TPO GLU ARG TYR 11.5942
98 3IA4 NDP 11.7284
99 1I3U RR1 11.811
100 3CYI ATP 11.8182
101 1I52 CTP 11.8644
102 2PN6 GLN 12.6667
103 4YSX FAD 12.8205
104 2E1A MSE 13.3333
105 4DRI RAP 14.5833
106 4TW7 37K 16.4062
107 2J4K U5P 18.5841
108 4PU6 ASP 24.3655
109 1XRO LEU 24.5734
110 1QB7 ADE 25
Pocket No.: 3; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found with APoc: 103
This union binding pocket(no: 3) in the query (biounit: 1xf1.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2V6G NAP 1.64835
2 1OZ0 MS1 1.79445
3 5UY8 8UM 1.83028
4 4PXL NAD 1.94384
5 5TUK FAD 1.96078
6 2Q0D ATP 1.983
7 4YVZ 3AT 2.12202
8 2WME NAP 2.44898
9 2WOX NDP 2.45399
10 2CDC XYP 2.45902
11 2CDC NAP 2.45902
12 2CDC XYS 2.45902
13 4HXY NDP 2.51142
14 5Y0N ATP 2.52874
15 6EL3 NAP 2.62467
16 4KP7 NAP 2.8103
17 4KP7 1UQ 2.8103
18 3H8G BES 2.8169
19 5DY5 5GR 2.96053
20 5THZ SAH 2.96296
21 2XOC ADP 3.06513
22 1JS3 PLP 142 3.08642
23 1JCM 137 3.0888
24 3RUV ANP 3.13075
25 4ZY1 4U5 3.25671
26 2YY8 SAM 3.48259
27 1QPR PPC 3.52113
28 1QPR PHT 3.52113
29 3BAZ NAP 3.56371
30 2Q3O FMN 3.58056
31 5XET ME8 3.59168
32 2EXX NAP 3.59477
33 5LD5 NAD 3.63128
34 1VL8 NAP 3.74532
35 1GQ2 NAP 3.78378
36 2NAD NAD 3.81679
37 4XYB NDP 3.83632
38 1T57 FMN 3.8835
39 3G6K FAD 3.8961
40 3G6K POP 3.8961
41 2GSD NAD 3.9801
42 4EA7 JB2 4.09091
43 4EA7 COA 4.09091
44 2I7N ACO 4.16667
45 2IMP NAI 4.17537
46 5HXI FAD 4.22164
47 5HXI 5HN 4.22164
48 4A62 ANP 4.375
49 1V8B NAD 4.38413
50 3ML1 MGD 4.44444
51 2PAR TMP 4.47761
52 1CER NAD 4.53172
53 4ZLA BES 4.58167
54 1IH7 GMP 4.65116
55 1GET FAD 4.66667
56 2HRL SIA GAL SIA BGC NGA CEQ 4.72441
57 4YKG FAD 4.79846
58 4YRY FAD 4.91453
59 3WLE NAD 4.98534
60 2B7N NTM 5.12821
61 2NX1 PEP 5.24345
62 2NX1 RP5 5.24345
63 4I9A NCN 5.55556
64 5HW4 SAM 5.64516
65 5TK8 7D5 5.6701
66 1MO9 FAD 5.73614
67 1MO9 KPC 5.73614
68 4QED NAP 6.04839
69 4NAT ADP 6.25
70 4NAT 2W5 6.25
71 4FE3 U5P 6.39731
72 4Y30 SAH 6.55271
73 4I9B NAD 6.76983
74 3C2O NTM 6.80272
75 3HRD MCN 6.82353
76 6F68 GSH 6.91057
77 5Y77 FAD 6.97674
78 5KHD C2E 7.69231
79 1W7F ICT 7.81759
80 4JBI NDP 7.83784
81 3MWS 017 8.08081
82 6F3M NAD 8.26087
83 5AOV NAP 8.33333
84 2Y91 98J 9.0566
85 2FWP ICR 9.28962
86 5YSS NAD 9.375
87 4FOU C2E 9.40171
88 1T3Q MCN 9.72222
89 2ZD8 MER 9.81132
90 3V91 UPG 10.3093
91 4LRZ ADP 10.4265
92 1GA8 DEL 11.5756
93 3EWP APR 12.4294
94 2FR6 URI 16.4384
95 2FR6 CTN 16.4384
96 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 16.9643
97 2XRH NIO 21
98 4RDN 6MD 22.1557
99 1MJH ATP 22.2222
100 2H29 DND 22.7513
101 3HGM ATP 23.8095
102 1DR1 NAP 26.455
103 1DR1 HBI 26.455
Pocket No.: 4; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found with APoc: 63
This union binding pocket(no: 4) in the query (biounit: 1xf1.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5WGR PM7 1.1994
2 1JG9 GLC 1.59236
3 2GVJ DGB 1.83299
4 5CCM 4ZX 2.1028
5 5CCM SAM 2.1028
6 2BHZ MAL 2.15947
7 3GYQ SAM 2.57353
8 5MLR GRQ 2.6764
9 2A0S BIO 2.77778
10 6B4K ANP 2.7907
11 3O2K QRP 2.95359
12 1KQN NAD 3.22581
13 3DLA NXX 3.23529
14 5EXK MET 3.32326
15 4MXP DB4 3.35366
16 1DJL NAP 3.38164
17 1OVD ORO 3.53698
18 1OVD FMN 3.53698
19 4WOP CTP 3.55556
20 3GD8 GOL 3.58744
21 1QXO FMN 3.60825
22 4URS C2E 3.7234
23 5DX9 T6P 3.79747
24 4AFH L0B 3.91304
25 2R5E QLP 3.9627
26 2G9Z VNP 4.02299
27 4URG C2E 4.19162
28 4UMX VVS 4.23529
29 3C3N FMN 4.31965
30 1USF NAP 4.49438
31 1USF FMN 4.49438
32 5GWX SAM 4.57746
33 5GWX SAR 4.57746
34 5G57 6M5 4.72222
35 1JQ3 AAT 4.72973
36 4NDO ATP 4.81482
37 5F5N NAD 4.84429
38 5J6D 6H5 4.88599
39 2C1P FNZ 5.06912
40 5DRB 5FJ 5.15464
41 4LXQ FON 5.47445
42 4LXQ TYD 5.47445
43 5O1I 9GH 5.47945
44 2TCL RO4 5.91716
45 3RFV NAI 6.74157
46 3RFV 15L 6.74157
47 2Y4O DLL 7.22348
48 4OBW SAM 7.393
49 3UNN MET GLU ASP TPO GLN ALA ILE ASP 7.9646
50 2A9K GDP 8.07175
51 3O6M PRO LYS LEU GLU PRO TRP LYS HIS PRO 8.21918
52 5LHT TIH 8.5034
53 4IEN COA 8.58896
54 4MDH NAD 8.68263
55 1HFS L04 8.75
56 3BNK FMN 9.69388
57 3RS8 APR 10.1594
58 6GK6 MYR 10.4623
59 6GEH FAD 10.9375
60 3FYH ADP 12.1118
61 4B7P 9UN 14.3478
62 1QAW TRP 14.8649
63 6CWH 6LA 34.6154
Pocket No.: 5; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found with APoc: 47
This union binding pocket(no: 5) in the query (biounit: 1xf1.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3HNC TTP 1.38889
2 2HSA FMN 1.49254
3 2WGH DTP 1.62722
4 5T9F NAP 1.84502
5 5T9F TYR 1.84502
6 2WKV COA 2.04082
7 1E2S CSN 2.24949
8 2FV5 541 2.29885
9 5L13 6ZE 2.32108
10 1GSA ADP 2.53165
11 1J0X NAD 2.71084
12 2IZ1 RES 2.74262
13 1R55 097 2.80374
14 4I5I NAD 3.13589
15 1RLZ NAD 3.25203
16 2Y6Q FAD 3.26633
17 1NJR XYL 3.52113
18 3FWN 6PG 3.75
19 2IV2 2MD 3.77622
20 3GMB FAD 3.85542
21 3UG4 AHR 3.96825
22 4MV1 ADP 4.2735
23 3OND NAD 4.30328
24 3OND ADN 4.30328
25 3JUK UPG 4.62633
26 4YRY NAD 4.91453
27 3QFA FAD 5.17241
28 2ZJ1 NAD 5.25253
29 2ZJ1 ARJ 5.25253
30 3EEB IHP 5.26316
31 1KUK PCA LYS TRP 5.41872
32 4X6I 3Y1 5.5814
33 5Z2L NDP 5.71429
34 6D6L FY4 5.88235
35 3EWR APR 5.95238
36 1H2B NAJ 6.68524
37 6GNA FAD 6.94444
38 5MZI FYK 7.15835
39 5MZI FAD 7.15835
40 3QBT GNP 7.47126
41 4LHW GNP 7.47126
42 1ST0 GTG 7.71513
43 3OZ2 FAD 7.80856
44 3WDM ADN 8.04598
45 4K37 SAM 8.10811
46 4UDG NDG 11.8156
47 4UDK BMA NDG 11.8156
Pocket No.: 6; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found with APoc: 16
This union binding pocket(no: 6) in the query (biounit: 1xf1.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3TTC ADP 1.52207
2 1XVV CCQ 1.96078
3 4MIB 28M 2.05184
4 1B8O IMH 2.11268
5 1YAG ATP 4
6 4MCC 21X 4.06504
7 5N5S NAP 4.27184
8 2CVZ NDP 4.49827
9 3LCV SAM 5.33808
10 2D81 RB3 5.34591
11 6GEW SAH 5.60976
12 6GEW SFG 5.60976
13 4C3Y FAD 9.81132
14 1FK8 NAD 11.284
15 3VPC ADP 11.7021
16 5EPO NAP 13.3588
APoc FAQ
Feedback