Receptor
PDB id Resolution Class Description Source Keywords
1LEE 1.9 Å EC: 3.4.23.39 CRYSTAL STRUCTURE OF PLASMEPSIN FROM P. FALCIPARUM IN COMPLE INHIBITOR RS367 PLASMODIUM FALCIPARUM PLASMEPSIN ASPARTIC PROTEASE PLASMODIUM FALCIPARUM HYDROL
Ref.: STRUCTURES OF SER205 MUTANT PLASMEPSIN II FROM PLAS FALCIPARUM AT 1.8 A IN COMPLEX WITH THE INHIBITORS RS370. ACTA CRYSTALLOGR.,SECT.D V. 58 2001 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R36 A:500;
Valid;
none;
submit data
531.686 C32 H41 N3 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CKU 1.85 Å EC: 3.4.23.39 THREE DIMENSIONAL STRUCTURE OF PLASMEPSIN II IN COMPLEX WITH HYDROXYETHYLAMINE-BASED INHIBITOR PLASMODIUM FALCIPARUM HYDROLASE MALARIA DRUG DESIGN
Ref.: PLASMEPSIN INHIBITORY ACTIVITY AND STRUCTURE-GUIDED OPTIMIZATION OF A POTENT HYDROXYETHYLAMINE-BASED ANTIMALARIAL HIT. ACS MED.CHEM.LETT. V. 5 373 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M43 - IVA VAL VAL STA ALA STA n/a n/a
2 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
3 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
4 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
5 1XDH - IVA VAL VAL STA ALA STA n/a n/a
6 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
7 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
8 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1M43 - IVA VAL VAL STA ALA STA n/a n/a
2 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
3 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
4 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
5 1XDH - IVA VAL VAL STA ALA STA n/a n/a
6 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
7 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
8 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
9 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
10 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
11 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
50% Homology Family (144)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E81 - M91 C34 H49 N5 O6 S CSC[C@@H](....
2 4ZEA - IMI C10 H17 N3 O2 S C1[C@H]2[C....
3 3ER3 Ki = 81 nM 0EL C51 H78 N8 O9 NULL
4 4Y4D - CFF C8 H10 N4 O2 Cn1cnc2c1C....
5 5LWT - 7B3 C10 H13 N3 O Cc1c2cnnc(....
6 1EPM - THR PHE GLN ALA PSA LEU ARG GLU n/a n/a
7 1EED Ki = 16.2 uM 0EO C34 H55 N3 O8 CC(C)C[C@@....
8 3PMY - 41L C15 H13 N3 O c1ccc(cc1)....
9 1OEX - BOC HIS PRO PHE ALA LOV ILE HIS n/a n/a
10 4ER4 Ki = 160 nM PRO HIS PRO PHE HIS LAV ILE HIS LYS n/a n/a
11 4LBT Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
12 3PWW - ROC C38 H50 N6 O5 CC(C)(C)NC....
13 4Y38 Kd = 4 mM 0A9 C10 H13 N O2 COC(=O)[C@....
14 2JJJ - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
15 1GVV - 0GM C51 H61 N5 O6 CC(C)C[C@H....
16 3PMU - F7L C14 H20 F N O2 c1ccc(c(c1....
17 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
18 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
19 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
20 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
21 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
22 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
23 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
24 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
25 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
26 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
27 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
28 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
29 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
30 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
31 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
32 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
33 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
34 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
35 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
36 1OEW - SER THR n/a n/a
37 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
38 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
39 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
40 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
41 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
42 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
43 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
44 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
45 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
46 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
47 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
48 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
49 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
50 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
51 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
52 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
53 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
54 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
55 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
56 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
57 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
58 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
59 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
60 4Y48 - GLY PRO n/a n/a
61 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
62 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
63 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
64 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
65 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
66 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
67 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
68 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
69 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
70 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
71 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
72 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
73 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
74 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
75 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
76 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
77 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
78 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
79 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
80 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
81 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
82 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
83 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
84 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
85 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
86 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
87 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
88 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
89 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
90 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
91 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
92 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
93 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
94 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
95 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
96 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
97 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
98 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
99 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
100 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
101 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
102 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
103 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
104 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
105 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
106 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
107 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
108 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
109 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
110 1XDH - IVA VAL VAL STA ALA STA n/a n/a
111 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
112 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
113 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
114 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
115 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
116 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
117 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
118 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
119 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
120 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
121 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
122 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
123 1APT - IVA VAL VAL LTA n/a n/a
124 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
125 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
126 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
127 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
128 1QRP - HH0 C36 H60 N5 O10 P C[C@@H](C(....
129 1PSO - IVA VAL VAL STA ALA STA n/a n/a
130 2JXR Ki = 90 nM 2Z3 C32 H49 F2 N5 O7 NULL
131 1FQ5 Ki = 4 nM 0GM C51 H61 N5 O6 CC(C)C[C@H....
132 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
133 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
134 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
135 1IZE - IVA VAL VAL STA ALA STA n/a n/a
136 1WKR - IVA VAL VAL STA ALA STA n/a n/a
137 3EMY - IVA VAL VAL STA ALA STA n/a n/a
138 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
139 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
140 3APR - DHI PRO PHE HIS PUK VAL TYR n/a n/a
141 6APR Ki < 17 nM IVA VAL VAL STA ALA STA n/a n/a
142 5APR Ki < 17 nM HIS PRO PHE CYS STA LEU PHE DHL n/a n/a
143 4APR Ki = 200 nM IVA HIS PRO PHE HIS STA LEU PHE n/a n/a
144 1CZI - PRO PHI SMC NOR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: R36; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 R36 1 1
2 R37 0.820225 1
3 AB1 0.508621 0.704225
4 190 0.452174 0.626667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CKU; Ligand: P2F; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4cku.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CKU; Ligand: P2F; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4cku.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CKU; Ligand: P2F; Similar sites found: 45
This union binding pocket(no: 3) in the query (biounit: 4cku.bio2) has 83 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AJH MET 0.04041 0.41043 1.53061
2 4AVB CMP 0.03334 0.40037 2.12766
3 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.007767 0.45549 2.43161
4 3OF1 CMP 0.01837 0.41721 3.65854
5 5JAX 6J7 0.01936 0.40537 3.7037
6 5M0T AKG 0.02943 0.41634 4.08163
7 4OFG PCG 0.009226 0.42841 4.16667
8 5JBE MAL 0.02933 0.41377 4.55927
9 3KA2 2NC 0.0001775 0.46154 4.92611
10 3FSM 2NC 0.00008879 0.45595 4.92611
11 2I0D MUT 0.0003182 0.46226 5.05051
12 3NWQ 2NC 0.00004577 0.45024 5.05051
13 2P3B 3TL 0.00009496 0.43476 5.05051
14 2P3C 3TL 0.0001277 0.43042 5.05051
15 1BAI 0Q4 0.00006063 0.44115 5.64516
16 2O4N TPV 0.0001182 0.42517 6.06061
17 4Q5M ROC 0.0001144 0.45684 6.89655
18 3SHR CMP 0.004642 0.4478 7.02341
19 2CDO GAL AAL GAL AAL GAL AAL 0.01815 0.41487 7.5
20 2JBM SRT 0.02032 0.40419 7.69231
21 3GGU 017 0.00009347 0.4352 8.08081
22 3SM2 478 0.00008154 0.46151 8.33333
23 3MWS 017 0.00005138 0.45604 10.101
24 3T3C 017 0.00003344 0.45094 10.101
25 4KU7 PCG 0.01078 0.42503 10.4575
26 2Y91 98J 0.04392 0.40315 11.3208
27 5T2Z 017 0.0001737 0.4296 12.1212
28 2FXD DR7 0.0001579 0.43115 13.1313
29 3WSJ MK1 0.00001475 0.49024 13.7931
30 4ZL4 4PK 0.0000003685 0.50731 13.9818
31 4L1A AB1 0.00008138 0.50793 14.1414
32 4NJS G08 0.00003223 0.46307 14.1414
33 4YHQ G10 0.00007843 0.45643 14.1414
34 3S43 478 0.00003127 0.45578 14.1414
35 4M8X KGQ 0.0004197 0.41325 14.1414
36 3U7S 017 0.0001172 0.41844 15.1515
37 2YIP YIO 0.02841 0.42108 18.8406
38 1IDA 0PO 0.0001331 0.45093 33.3333
39 1SIV PSI 0.00009682 0.45005 35.3535
40 4GID 0GH 0.0000006525 0.59155 42.8571
41 3ZKN WZV 0.0000006675 0.66343 44.0729
42 2QZX IVA VAL VAL STA ALA STA 0.0000001193 0.50707 44.3769
43 3ZKI WZV 0.000004652 0.57116 44.6809
44 3ZLQ 6T9 0.00003214 0.41474 44.6809
45 3FV3 IVA VAL VAL STA ALA STA 0.0000000373 0.54366 44.9848
Pocket No.: 4; Query (leader) PDB : 4CKU; Ligand: P2F; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4cku.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CKU; Ligand: P2F; Similar sites found: 215
This union binding pocket(no: 5) in the query (biounit: 4cku.bio1) has 78 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02486 0.45675 None
2 3KPE TM3 0.01466 0.43581 None
3 1ECM TSA 0.0075 0.43455 None
4 3RF4 FUN 0.0138 0.42711 None
5 1RHC F42 ACN 0.001689 0.40361 0.911854
6 2Q8H TF4 0.002956 0.49249 1.51976
7 2ZWS PLM 0.01221 0.4753 1.51976
8 1E5F PLP 0.01405 0.40697 1.51976
9 4KOA NDP 0.01353 0.40429 1.51976
10 1F3L SAH 0.005758 0.40572 1.55763
11 4OB6 S2T 0.001138 0.45094 1.82371
12 2ZJF BSU 0.004417 0.44006 1.82371
13 3QV9 QV7 0.01136 0.43596 1.82371
14 1OYB HBA 0.0006654 0.42525 1.82371
15 1OYB FMN 0.001537 0.42282 1.82371
16 4J7H TRH 0.003646 0.41944 1.82371
17 3DGB MUC 0.01436 0.41376 1.82371
18 2YVF NAD 0.0001105 0.40513 1.82371
19 4J7H TLO 0.007359 0.4049 1.82371
20 3NFZ 3NF 0.006628 0.42806 1.83486
21 3HB5 E2B 0.003661 0.40666 1.83486
22 1A5Z OXM 0.03796 0.42555 1.88088
23 4Q0A 4OA 0.002953 0.42649 1.98676
24 3UEC ALA ARG TPO LYS 0.003608 0.47245 2.05479
25 1IIM TTP 0.00028 0.4077 2.05479
26 4LHM AZZ 0.0001391 0.52696 2.12766
27 3P3N AKG 0.002643 0.47247 2.12766
28 4RPM HXC 0.02994 0.45188 2.12766
29 2Q09 DI6 0.004733 0.44352 2.12766
30 4C6F DOR 0.003976 0.44205 2.12766
31 4C6F NCD 0.003976 0.44205 2.12766
32 2WA4 069 0.009149 0.42211 2.12766
33 3HAZ FAD 0.0009723 0.40821 2.12766
34 2GJN NIS 0.001158 0.41437 2.13415
35 2GJN FMN 0.002325 0.41038 2.13415
36 1EYE PMM 0.0006253 0.47153 2.14286
37 4E28 0MZ 0.02015 0.42403 2.15385
38 4E28 9MZ 0.04587 0.41116 2.15385
39 1F1V DHY 0.005009 0.44242 2.16718
40 2IYG FMN 0.001854 0.45153 2.41935
41 2ZJ5 ADP 0.0002993 0.51114 2.43161
42 1GJW MAL 0.003911 0.44236 2.43161
43 1U5R ATP 0.001969 0.44138 2.43161
44 3DG6 MUC 0.00303 0.43804 2.43161
45 1GJW GLC 0.02079 0.43365 2.43161
46 2C5S AMP 0.01562 0.4202 2.43161
47 1E1O LYS 0.001845 0.41374 2.43161
48 2OAT PFM 0.01006 0.40936 2.43161
49 3I8P 840 0.01269 0.40876 2.43161
50 3IPQ 965 0.001133 0.40894 2.4735
51 1YRX FMN 0.01957 0.40113 2.47934
52 1MZV AMP 0.01893 0.41241 2.55319
53 2Y6P CTP 0.003844 0.44269 2.5641
54 2ORV 4TA 0.001348 0.42148 2.5641
55 1I2L DCS 0.008447 0.40577 2.60223
56 4ORR PE3 0.001461 0.41713 2.63158
57 1EB9 HBA 0.00219 0.44846 2.67176
58 4DYO SD4 0.0004582 0.48896 2.73556
59 1Z44 NPO 0.01393 0.47186 2.73556
60 1Z44 FMN 0.0006333 0.4661 2.73556
61 4WVH ASP HIS ASP ALA HIS ALA 0.002184 0.45858 2.73556
62 1Z41 FMN 0.0009305 0.45447 2.73556
63 1I0Z OXM 0.03909 0.43078 2.73556
64 2NVK NAP 0.01285 0.42854 2.73556
65 4IXW IXW 0.008166 0.43289 2.75591
66 3P7I P7I 0.003247 0.45618 2.80374
67 1WGC SIA GAL BGC 0.005856 0.48473 2.92398
68 3MAG 3MA 0.01758 0.45741 2.9316
69 1T0S BML 0.001135 0.50617 3.03951
70 2F2U M77 0.004822 0.4384 3.03951
71 4RJK PYR 0.04164 0.4234 3.03951
72 2NCD ADP 0.03499 0.41249 3.03951
73 2R5T ANP 0.005175 0.41049 3.03951
74 4RJK TDL 0.002009 0.4013 3.03951
75 1XIU REA 0.008348 0.41256 3.04348
76 1XX4 BAM 0.03682 0.40928 3.06513
77 3PLN U5P 0.01048 0.43266 3.06604
78 1Y9Q MED 0.01311 0.43821 3.125
79 3QXG TLA 0.009042 0.40466 3.29218
80 3GTD MLI 0.006376 0.44794 3.34347
81 3DER ALA LYS 0.0007721 0.44068 3.34347
82 3NOJ PYR 0.02793 0.41499 3.36134
83 2EB5 OXL 0.02286 0.42626 3.37079
84 3MD0 GDP 0.03603 0.40375 3.38028
85 1S8F GDP 0.01545 0.40876 3.38983
86 2Q1A 2KT 0.008368 0.44784 3.41297
87 1SJW NGV 0.001221 0.44972 3.47222
88 3QDT A2G GAL 0.005925 0.46836 3.4965
89 3QDY A2G GAL 0.006017 0.46801 3.4965
90 3QDY CBS 0.02577 0.42886 3.4965
91 1SQ5 PAU 0.04213 0.40447 3.57143
92 1SQ5 ADP 0.02625 0.40256 3.57143
93 1QDS PGA 0.004103 0.44146 3.58566
94 2XDQ MGX 0.03595 0.4328 3.64742
95 2Q28 ADP 0.001708 0.43176 3.64742
96 1WDA BAG 0.01196 0.42543 3.64742
97 2QV7 ADP 0.005226 0.42431 3.64742
98 3A1I UNU 0.01678 0.41472 3.64742
99 4P53 NAI 0.002061 0.40635 3.64742
100 4OHB 5HM 0.00916 0.41448 3.68421
101 3I51 45C 0.01611 0.41164 3.7037
102 4K30 NLG 0.006224 0.44313 3.75
103 3O2K DST 0.007242 0.44008 3.95137
104 1QZZ SAM 0.004172 0.43231 3.95137
105 2I3G NAP 0.0001441 0.43 3.95137
106 3O2K QRP 0.01113 0.42252 3.95137
107 3NGU ADP 0.01112 0.41468 3.97351
108 3A2Y TS5 0.009229 0.41084 4.06091
109 4ASJ N6A 0.00584 0.40256 4.09556
110 2OFE NAG 0.00188 0.47973 4.22535
111 3S9K CIT 0.01605 0.45111 4.23729
112 3F81 STT 0.004244 0.476 4.37158
113 1C1L GAL BGC 0.01406 0.44235 4.37956
114 1VE3 SAM 0.001908 0.43376 4.40529
115 2Q37 3AL 0.01305 0.43308 4.41989
116 1XE7 GUN 0.008974 0.46606 4.4335
117 2VKL MLT 0.04095 0.43621 4.44444
118 2JBH 5GP 0.01499 0.42101 4.44444
119 1RZM E4P 0.0009808 0.5012 4.55927
120 1O9U ADZ 0.01175 0.45962 4.55927
121 3M31 FAD 0.002784 0.4138 4.55927
122 1N9L FMN 0.0006122 0.45266 4.58716
123 2Y7P SAL 0.00679 0.44138 4.58716
124 1B4P GPS 0.001993 0.43303 4.60829
125 2Y7G AAE 0.01173 0.41014 4.60993
126 2FR6 URI 0.0006225 0.45238 4.79452
127 2FR6 CTN 0.004864 0.41819 4.79452
128 1CKM GTP 0.006641 0.40969 4.86322
129 3AXB FAD 0.0005357 0.40016 4.86322
130 2WK1 SAH 0.00639 0.40714 4.96454
131 1ZZ7 S0H 0.01079 0.43207 5.05051
132 1XVA SAM 0.0084 0.40586 5.13699
133 4M5P MLA 0.006163 0.48346 5.16717
134 4M5P 23W 0.0126 0.45105 5.16717
135 4M5P FMN 0.001153 0.43432 5.16717
136 1L8N GCW 0.001986 0.41893 5.16717
137 2O2C G6Q 0.01284 0.40854 5.16717
138 2CJE DUN 0.001831 0.43063 5.22388
139 1TUV VK3 0.01382 0.45575 5.26316
140 1UF5 CDT 0.0079 0.42904 5.28053
141 1W7J ADP BEF 0.006043 0.41808 5.29801
142 2PR5 FMN 0.001968 0.43325 5.30303
143 4JWX 1N4 0.01188 0.43013 5.35714
144 3TFC PEP 0.001995 0.46594 5.47112
145 1Q11 TYE 0.03768 0.40675 5.47112
146 4PNI KQQ 0.003848 0.40592 5.47112
147 2QLX RM4 0.00287 0.47751 5.55556
148 1YOA FMN 0.01887 0.46395 5.66038
149 1YOA FAD 0.003887 0.41182 5.66038
150 3U7Y FLC 0.01477 0.47502 5.71429
151 1HYE NAP 0.005377 0.40381 5.7508
152 3KO8 NAD 0.0001954 0.4261 5.76923
153 2BII MTV 0.0003827 0.44389 5.77508
154 1NJR XYL 0.001288 0.41289 5.98592
155 1FW1 GSH 0.0005676 0.46806 6.01852
156 2O4J VD4 0.001379 0.4149 6.16438
157 2AHR NAP 0.0004621 0.41794 6.17761
158 4PTZ FMN 0.001401 0.4389 6.28272
159 4IMG NGF 0.0003472 0.45762 6.48464
160 4F4S EFO 0.00436 0.45027 6.57895
161 2DT5 NAD 0.001851 0.40239 6.63507
162 3JQ3 ADP 0.001748 0.4576 6.68693
163 4AXD ANP 0.0006546 0.40024 6.68693
164 1TFZ 869 0.00151 0.43377 6.99088
165 1SS4 CIT 0.00005326 0.63279 7.18954
166 1SS4 GSH 0.01484 0.46535 7.18954
167 1KTC NGA 0.005039 0.44737 7.29483
168 2WMO GTP 0.009083 0.41833 7.36842
169 2YCD GTB 0.0281 0.40129 7.3913
170 3LTW HLZ 0.003695 0.46531 7.5
171 2Z9V PXM 0.001952 0.46639 7.59878
172 1Y42 TYR 0.003177 0.45662 7.59878
173 1QO0 BMD 0.01614 0.43375 7.59878
174 1PEA ACM 0.02856 0.43216 7.59878
175 4BG1 OGA 0.00808 0.40341 7.59878
176 4BG1 IVL 0.00808 0.40341 7.59878
177 2RL1 UD1 0.004474 0.40088 7.59878
178 3BY8 MLT 0.002358 0.48184 7.74648
179 4P4T GDP 0.008674 0.40854 8.20669
180 3CF6 SP1 0.001289 0.44877 8.38323
181 3BHO B4P 0.004784 0.48974 8.65385
182 3CXQ GLP 0.0379 0.41081 8.69565
183 1KYQ NAD 0.01314 0.40161 8.75912
184 2IZ1 ATR 0.01149 0.44104 8.81459
185 2FH5 GTP 0.009259 0.40428 8.8785
186 2O66 FLC 0.005706 0.45024 8.88889
187 4M51 BEZ 0.0004463 0.5275 9.11854
188 1T10 F6P 0.01018 0.43823 9.11854
189 1P1M MET 0.003249 0.41461 9.11854
190 2RHQ GAX 0.007709 0.40119 9.11854
191 2QCX PF1 0.02132 0.42286 9.12547
192 2NU8 COA 0.001577 0.413 9.375
193 2FYU FDN 0.005283 0.41681 9.67742
194 3ZPG 5GP 0.004235 0.48394 9.68586
195 4COQ SAN 0.02232 0.42677 9.7166
196 3KJQ B94 0.01846 0.40911 9.7561
197 1MXI SAH 0.009427 0.40715 10
198 1SJD NPG 0.0001278 0.45641 10.0304
199 4KCT PYR 0.009204 0.43055 10.0304
200 4KCT FDP 0.01025 0.42 10.0304
201 1NYT NAP 0.0015 0.41675 10.3321
202 3I0O SMI 0.002571 0.46673 10.3343
203 3I0O ADP 0.01265 0.42009 10.3343
204 1ULE GLA GAL NAG 0.0006694 0.51824 10.6667
205 1BTN I3P 0.005942 0.49791 12.2642
206 1Y75 NAG 0.002832 0.45353 12.7119
207 1LNX URI 0.01487 0.4256 14.8148
208 2FOI JPA 0.002907 0.44798 15
209 4JHG ZEA 0.000624 0.46144 15.4762
210 1QD0 RR6 0.0244 0.40392 16.4062
211 3KMT SAH 0.004605 0.43053 18.4874
212 2GN2 C5P 0.01228 0.40595 19.883
213 2V5E SCR 0.03638 0.43919 21
214 1ZJ6 G3D 0.008102 0.42435 21.3904
215 4CCO OGA 0.007207 0.44018 25
Pocket No.: 6; Query (leader) PDB : 4CKU; Ligand: P2F; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4cku.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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