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Receptor
PDB id Resolution Class Description Source Keywords
2H6T 1.9 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEINASE (SAP) 3 FROM CANDIDA ALBICANS C WITH PEPSTATIN A CANDIDA ALBICANS ASPARTIC PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE CRYSTAL STRUCTURE OF THE SECRETED ASPARTIC PROT FROM CANDIDA ALBICANS AND ITS COMPLEX WITH PEPSTATI PROTEINS V. 68 738 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IVA VAL VAL STA ALA STA B:1;
Valid;
none;
Ki = 60 nM
459.652 n/a O=C(N...
ZN A:602;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2H6T 1.9 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEINASE (SAP) 3 FROM CANDIDA ALBICANS C WITH PEPSTATIN A CANDIDA ALBICANS ASPARTIC PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE CRYSTAL STRUCTURE OF THE SECRETED ASPARTIC PROT FROM CANDIDA ALBICANS AND ITS COMPLEX WITH PEPSTATI PROTEINS V. 68 738 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
2 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
3 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
4 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
5 1J71 - THR ILE THR SER n/a n/a
6 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
50% Homology Family (159)
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 5OJE ic50 = 12.9 uM VSK C22 H27 N3 O Cc1cc(c(c(....
18 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
19 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
20 5MB5 - 46P C8 H10 N4 S Cc1c(sc(n1....
21 5MB7 - 4AV C8 H9 Cl N2 O2 CNCc1cc(cc....
22 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
23 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
24 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
25 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
26 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
27 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
28 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
29 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
30 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
31 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
32 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
33 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
34 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
35 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
36 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
37 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
38 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
39 1OEW - SER THR n/a n/a
40 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
41 5MB3 - 5GL C13 H20 N2 O S CCCN1C2=C(....
42 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
43 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
44 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
45 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
46 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
47 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
48 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
49 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
50 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
51 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
52 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
53 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
54 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
55 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
56 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
57 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
58 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
59 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
60 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
61 5MB0 Kd = 1.4 mM F91 C14 H14 N2 O2 c1cc2c(cc1....
62 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
63 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
64 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
65 4Y48 - GLY PRO n/a n/a
66 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
67 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
68 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
69 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
70 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
71 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
72 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
73 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
74 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
75 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
76 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
77 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
78 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
79 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
80 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
81 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
82 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
83 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
84 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
85 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
86 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
87 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
88 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
89 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
90 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
91 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
92 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
93 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
94 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
95 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
96 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
97 4GJ8 - 0LW C20 H23 N O S c1ccc2c(c1....
98 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
99 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
100 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
101 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
102 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
103 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
104 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
105 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
106 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
107 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
108 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
109 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
110 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
111 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
112 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
113 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
114 5YIE Ki = 5.6 nM 8VF C39 H51 N5 O6 S CCN(CCN)c1....
115 5YID Ki = 4 nM K95 C37 H44 N4 O6 S2 CC1([C@H](....
116 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
117 5YIC Ki = 1.3 nM 8VO C37 H45 N5 O6 S2 CC1([C@H](....
118 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
119 1XDH - IVA VAL VAL STA ALA STA n/a n/a
120 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
121 5YIB Ki = 3.3 nM 8VC C40 H53 N5 O6 S Cc1cc(cc(c....
122 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
123 5YIA Ki = 3 nM 8V9 C37 H44 N4 O7 S2 CC1([C@H](....
124 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
125 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
126 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
127 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
128 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
129 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
130 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
131 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
132 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
133 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
134 1APT - IVA VAL VAL LTA n/a n/a
135 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
136 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
137 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
138 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
139 1QRP - HH0 C36 H60 N5 O10 P C[C@@H](C(....
140 1PSO - IVA VAL VAL STA ALA STA n/a n/a
141 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
142 2JXR Ki = 90 nM 2Z3 C32 H49 F2 N5 O7 NULL
143 1FQ5 Ki = 4 nM 0GM C51 H61 N5 O6 CC(C)C[C@H....
144 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
145 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
146 1IZE - IVA VAL VAL STA ALA STA n/a n/a
147 1WKR - IVA VAL VAL STA ALA STA n/a n/a
148 5N7Q - IVA VAL VAL STA ALA STA n/a n/a
149 5N70 Kd ~ 3 nM ALA PHE ARG ILE PRO LEU THR ARG n/a n/a
150 3EMY - IVA VAL VAL STA ALA STA n/a n/a
151 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
152 3FV3 Kd = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
153 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
154 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
155 3APR - DHI PRO PHE HIS PUK VAL TYR n/a n/a
156 6APR Ki < 17 nM IVA VAL VAL STA ALA STA n/a n/a
157 5APR Ki < 17 nM HIS PRO PHE CYS STA LEU PHE DHL n/a n/a
158 4APR Ki = 200 nM IVA HIS PRO PHE HIS STA LEU PHE n/a n/a
159 1CZI - PRO PHI SMC NOR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IVA VAL VAL STA ALA STA; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 IVA VAL VAL STA ALA STA 1 1
2 IVA VAL VAL DFI NME 0.567164 0.777778
3 IVA VAL VAL LTA 0.527778 0.705882
4 IVA VAL VAL DFO NME 0.458333 0.765957
5 ACE VAL VAL STA ALA STA 0.454545 0.804348
6 IVV 0.44 0.634615
7 5FE 0.419753 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2H6T; Ligand: IVA VAL VAL STA ALA STA; Similar sites found with APoc: 116
This union binding pocket(no: 1) in the query (biounit: 2h6t.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 1TUU ADP 1.47059
3 3RUV ANP 2.05882
4 5XWV 8H6 2.05882
5 6EQS BV8 2.18182
6 3RIY NAD 2.1978
7 4JGT PYR 2.34114
8 2WOX NDP 2.35294
9 2EFX NFA 2.35294
10 5GMD AGS 2.46154
11 1G0N NDP 2.4735
12 1G0N PHH 2.4735
13 3E3U NVC 2.53807
14 2YNE NHW 2.64706
15 2YNE YNE 2.64706
16 5N5S NAP 2.64706
17 4XJ6 GH3 2.7027
18 3CH6 NAP 2.7972
19 3CH6 311 2.7972
20 4D4U FUC GAL NAG 2.85714
21 1EDO NAP 2.86885
22 5C9P FUC 2.94118
23 5Y9D FAD 2.94118
24 3EYA TDP 2.94118
25 1KBI FMN 2.94118
26 3KA2 2NC 2.95567
27 3FSM 2NC 2.95567
28 4O48 ASP 3.01205
29 6H3O FAD 3.23529
30 5HSA FAS 3.23529
31 3KLL MAL 3.23529
32 2JK0 ASP 3.38462
33 5V2J UDP 3.52941
34 5V2J 7WV 3.52941
35 3LL5 IPE 3.61446
36 3LL5 ADP 3.61446
37 6FMC DUE 3.79747
38 3K5X P8D 3.82353
39 4URN NOV 4
40 1UNQ 4IP 4
41 1Q19 SSC 4.11765
42 4S00 AKR 4.11765
43 5A2Z GTP 4.11765
44 3NZ1 3NY 4.21456
45 4GNC ASO 4.34783
46 4JOB TLA 4.41176
47 1ITU CIL 4.70588
48 2PT9 2MH 5.29595
49 3KIF GDL 5.66038
50 2P3V SRT 5.85938
51 4UP4 GAL NAG 5.88235
52 2I7C AAT 6.00707
53 1XHL NDP 6.06061
54 4BUY F37 6.25
55 1Z0N BCD 6.25
56 3UDG TMP 6.31229
57 4ITU 1HS 6.3197
58 4QNW FMN 6.47059
59 1HFU NAG NDG 6.47059
60 5ZA2 NXL 6.47059
61 1TL2 NDG 6.77966
62 4MIB 28M 7.35294
63 1JPA ANP 7.37179
64 1J2Z SOG 7.40741
65 4JBL MET 7.66962
66 1BAI 0Q4 8.06452
67 1IDA 0PO 8.08081
68 1S7G APR 8.3004
69 4Q5M ROC 8.37438
70 3EKK GS2 8.46906
71 4M1U A2G MBG 8.57143
72 1OFZ FUC 9.61539
73 2XNJ NAP 9.77444
74 5LPB ADP 9.7973
75 1XKQ NDP 10.3571
76 1T36 ORN 10.8824
77 2XG5 EC2 11.0092
78 2XG5 EC5 11.0092
79 3MWS 017 11.1111
80 3NWQ 2NC 11.1111
81 3GGU 017 11.1111
82 5A0U CHT 11.4706
83 3ZW2 NAG GAL FUC 11.4943
84 1SIV PSI 12.1212
85 4UP5 94W 12.1212
86 1NME 159 12.3288
87 3SM2 478 13.6364
88 2ZFZ ARG 13.9241
89 4YHQ G10 14.1414
90 4NJS G08 15.1515
91 5T2Z 017 15.1515
92 1FMB HYB 15.3846
93 3WSJ MK1 15.5172
94 2FXD DR7 16.1616
95 2P3C 3TL 16.1616
96 3T3C 017 16.1616
97 2O4N TPV 16.1616
98 4L1A AB1 16.1616
99 3U7S 017 16.1616
100 1KJ1 MAN 16.5138
101 2P3B 3TL 17.1717
102 3S43 478 17.1717
103 6C8X BVR 17.1717
104 2AZC 3TL 17.1717
105 4M8X KGQ 18.1818
106 5C2N NAG 29.1667
107 3ZKI WZV 31.1765
108 3ZLQ 6T9 31.1765
109 3ZKN WZV 31.1765
110 3EM0 CHD 31.8841
111 4GID 0GH 32.6471
112 6EJ2 B7E 32.6471
113 4ZL4 4PK 38.2353
114 2BJU IH4 45
115 1LYB IVA VAL VAL STA ALA STA 45.2282
116 3O9L LPN 45.7831
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