Receptor
PDB id Resolution Class Description Source Keywords
1IYK 2.3 Å EC: 2.3.1.97 CRYSTAL STRUCTURE OF CANDIDA ALBICANS N-MYRISTOYLTRANSFERASE MYRISTOYL-COA AND PEPTIDIC INHIBITOR CANDIDA ALBICANS TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CANDIDA ALBICANS N-MYRISTOYLTRANSFERASE WITH TWO DISTINCT INHIBITORS CHEM.BIOL. V. 9 1119 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MIM A:502;
B:1502;
Valid;
Valid;
none;
none;
Ki = 0.25 uM
596.804 C33 H52 N6 O4 Cc1nc...
MYA A:501;
B:1501;
Valid;
Valid;
none;
none;
submit data
977.89 C35 H62 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IYK 2.3 Å EC: 2.3.1.97 CRYSTAL STRUCTURE OF CANDIDA ALBICANS N-MYRISTOYLTRANSFERASE MYRISTOYL-COA AND PEPTIDIC INHIBITOR CANDIDA ALBICANS TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CANDIDA ALBICANS N-MYRISTOYLTRANSFERASE WITH TWO DISTINCT INHIBITORS CHEM.BIOL. V. 9 1119 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
70% 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 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CAF Ki = 75 nM 370 C21 H23 N5 O2 S Cc1c(c(n[n....
2 4B10 - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
3 4BBH Ki = 0.08 uM YBN C22 H23 N O4 S COc1cccc(c....
4 2YND Ki = 32 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
5 5G22 Ki = 0.1 uM YN4 C25 H27 N5 O3 S CCOC(=O)c1....
6 4B11 ic50 = 2.3 uM 7I1 C26 H26 N2 O3 Cc1c2c(ccc....
7 4CAE Ki = 18 nM 3F3 C23 H23 N3 O3 S COc1cccc(c....
8 4B12 ic50 = 10.2 uM C23 C23 H25 N O3 Cc1c2c(ccc....
9 5G1Z Ki = 4.7 uM U53 C16 H16 N2 O3 S CCOC(=O)c1....
10 2YNE Ki = 2.7 nM YNE C22 H25 N5 O2 S Cc1c(c(n(n....
11 4B13 ic50 = 2 uM X25 C23 H23 N3 O3 Cc1c2c(ccc....
12 4A95 ic50 = 2.9 uM 9MT C18 H22 N2 O S CCCCc1c(nc....
13 4B14 ic50 = 0.6 uM 4XB C23 H25 N O5 Cc1c2c(ccc....
14 4C68 - EN5 C27 H53 N5 O4 C1CCC(CC1)....
15 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
16 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
17 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
18 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
19 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
20 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
21 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
22 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
23 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
24 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
25 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
26 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
27 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
28 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
29 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
30 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
31 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
32 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
33 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
34 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
35 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
36 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
37 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
38 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
39 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
40 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
41 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
42 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
43 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
44 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
45 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
46 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
47 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
48 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
49 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
50 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
51 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
52 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MIM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MIM 1 1
2 EN5 0.537037 0.671875
3 JJ1 0.522523 0.671875
4 ENF 0.512605 0.69697
Ligand no: 2; Ligand: MYA; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 DCC 1 1
2 ST9 1 1
3 5F9 1 1
4 MFK 1 1
5 UCC 1 1
6 MYA 1 1
7 CO8 0.992126 1
8 HXC 0.945736 1
9 BCO 0.877863 0.977528
10 YNC 0.876812 0.945055
11 HDC 0.862319 1
12 GRA 0.859259 0.955556
13 1HE 0.849624 0.956044
14 1VU 0.848485 0.988764
15 SCA 0.837037 0.955556
16 IVC 0.835821 0.966292
17 3HC 0.835821 0.966292
18 MRS 0.829787 1
19 MRR 0.829787 1
20 CS8 0.828571 0.988889
21 UOQ 0.822695 0.977778
22 NHM 0.822695 0.977778
23 NHW 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 8Z2 0.818182 0.988889
27 ACO 0.818182 0.988764
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 CAO 0.80303 0.923913
32 COS 0.80303 0.934066
33 OXK 0.8 0.955556
34 FAQ 0.798561 0.955556
35 CO6 0.794118 0.977528
36 0T1 0.793893 0.955056
37 2MC 0.788321 0.935484
38 TGC 0.787234 0.945055
39 FYN 0.779412 0.955056
40 DCA 0.778626 0.955056
41 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 SOP 0.773723 0.955556
44 COK 0.773723 0.934066
45 MC4 0.771429 0.925532
46 COA MYR 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 COA PLM 0.770833 0.966667
49 CMC 0.768116 0.934066
50 COA 0.766917 0.955056
51 COW 0.765957 0.945055
52 IRC 0.765957 0.966292
53 1GZ 0.765957 0.945055
54 BYC 0.765957 0.955556
55 30N 0.762963 0.876289
56 AMX 0.762963 0.94382
57 CAJ 0.76259 0.955556
58 BCA 0.760563 0.945055
59 CMX 0.757353 0.933333
60 A1S 0.757143 0.955556
61 2NE 0.756944 0.934783
62 COF 0.753521 0.913979
63 3CP 0.753521 0.934066
64 ETB 0.75188 0.922222
65 2CP 0.746479 0.945055
66 HAX 0.746377 0.913043
67 1CZ 0.744828 0.945055
68 SCO 0.744526 0.933333
69 NMX 0.742857 0.865979
70 2KQ 0.741259 0.977778
71 FAM 0.73913 0.913043
72 FCX 0.73913 0.903226
73 SCD 0.737589 0.933333
74 4CA 0.736111 0.923913
75 MCD 0.735714 0.955556
76 CA6 0.735714 0.887755
77 WCA 0.72973 0.934783
78 4KX 0.724832 0.924731
79 CCQ 0.721088 0.935484
80 CIC 0.721088 0.934066
81 0FQ 0.716216 0.934066
82 4CO 0.716216 0.923913
83 DAK 0.715232 0.924731
84 UCA 0.7125 0.977778
85 01A 0.711409 0.894737
86 HFQ 0.708609 0.913979
87 1CV 0.706667 0.955556
88 CA8 0.705479 0.868687
89 YE1 0.703448 0.923077
90 1HA 0.703226 0.934783
91 NHQ 0.701299 0.944444
92 S0N 0.697987 0.913043
93 01K 0.687898 0.955556
94 CA3 0.675 0.934066
95 COT 0.672956 0.934066
96 CA5 0.664634 0.894737
97 CO7 0.657718 0.955556
98 93P 0.650602 0.923913
99 93M 0.641176 0.923913
100 COD 0.624114 0.94382
101 5TW 0.605556 0.93617
102 4BN 0.605556 0.93617
103 HMG 0.601266 0.923077
104 JBT 0.597826 0.916667
105 OXT 0.585635 0.93617
106 BSJ 0.548913 0.904255
107 191 0.524691 0.887755
108 PAP 0.515385 0.775281
109 RFC 0.49711 0.956044
110 SFC 0.49711 0.956044
111 ACE SER ASP ALY THR NH2 COA 0.484694 0.913043
112 PPS 0.481481 0.721649
113 A3P 0.469231 0.764045
114 1ZZ 0.468531 0.866667
115 0WD 0.467949 0.755319
116 OMR 0.45098 0.877778
117 S2N 0.443662 0.688889
118 PTJ 0.428571 0.833333
119 PUA 0.426829 0.784946
120 MYR AMP 0.425676 0.846154
121 3AM 0.423077 0.752809
122 MDE 0.419689 0.978022
123 A22 0.416667 0.777778
124 NA7 0.414966 0.820225
125 5SV 0.413793 0.853933
126 YLB 0.411392 0.888889
127 PAJ 0.410959 0.844444
128 ATR 0.407143 0.764045
129 WAQ 0.402685 0.822222
130 YLP 0.401274 0.888889
131 A2D 0.4 0.766667
132 3OD 0.4 0.788889
133 A2R 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IYK; Ligand: MIM; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 1iyk.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CJN QNZ 0.03997 0.40721 2.55102
2 5CQG 55C 0.03566 0.4022 2.80612
3 1QXA GLY GLY GLY 0.02931 0.41161 2.97872
4 4D4U FUC GAL NAG 0.01938 0.41405 3.1746
5 2G30 ALA ALA PHE 0.002701 0.40902 3.48837
6 4PX9 ADP 0.01719 0.40183 4.10959
7 5KXE 6Y2 0.03286 0.40777 4.52675
8 1AV5 AP2 0.01676 0.40939 7.14286
9 3EXS 5RP 0.01605 0.41033 9.95475
10 4XBA GMP 0.01363 0.41381 17
Pocket No.: 2; Query (leader) PDB : 1IYK; Ligand: MYA; Similar sites found: 99
This union binding pocket(no: 2) in the query (biounit: 1iyk.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FK5 OLA 0.004953 0.41405 None
2 2X1L MET 0.03434 0.40769 1.78571
3 3C8F MT2 0.03427 0.40214 2.04082
4 4NSQ COA 0.0001029 0.50538 2.10526
5 4QC6 30N 0.0009381 0.44498 2.23464
6 3B9Q MLI 0.016 0.41875 2.31788
7 2ZW5 COA 0.0001698 0.41551 2.32558
8 2B4B COA 0.0001621 0.48649 2.33918
9 4TUZ 36J 0.02995 0.40051 2.35294
10 5H86 BCO 0.00001359 0.47585 2.38095
11 3SXN COA 0.0000193 0.43892 2.55102
12 3KP6 SAL 0.007879 0.44631 2.64901
13 1N71 COA 0.0001425 0.40682 2.77778
14 1J78 VDY 0.03966 0.40138 2.80612
15 3SQP 3J8 0.04976 0.40217 3.06122
16 5UC9 MYR 0.01063 0.43971 3.09735
17 4PPF FLC 0.006607 0.45578 3.14286
18 1RTW MP5 0.03372 0.40906 3.18182
19 1QSM ACO 0.000008255 0.51788 3.28947
20 3D2M COA 0.00006691 0.45442 3.31633
21 2ZPA ACO 0.00001341 0.45261 3.31633
22 5GWE GWM 0.02697 0.41022 3.31633
23 1TV5 N8E 0.04277 0.40346 3.31633
24 1JI0 ATP 0.03151 0.41065 3.33333
25 1GHE ACO 0.000007632 0.46374 3.38983
26 5M6N 7H9 0.04095 0.40593 3.38983
27 3SHZ 5CO 0.01729 0.41626 3.45821
28 1BO4 COA 0.000002074 0.42628 3.57143
29 5FVJ ACO 0.00001126 0.50789 3.61446
30 3LKF PC 0.02176 0.4191 3.67893
31 1QSR ACO 0.000007983 0.47027 3.7037
32 1QSN COA 0.0000358 0.4206 3.7037
33 1Q2D COA 0.0001026 0.40044 3.7037
34 1BOB ACO 0.000003391 0.5439 4.0625
35 2VZZ SCA 0.0001863 0.4383 4.12844
36 2FT0 ACO 0.01406 0.40972 4.25532
37 3TO7 COA 0.00005355 0.44221 4.34783
38 2CNT COA 0.000006404 0.46805 4.375
39 3B9Z CO2 0.004152 0.47059 4.38144
40 1GXU 2HP 0.0004925 0.4694 4.3956
41 4U9W COA 0.00001332 0.51412 4.83092
42 2QCX PF1 0.02051 0.4217 4.94297
43 1S7N COA 0.0001164 0.41342 4.94506
44 5LUB 3Y7 0.03261 0.4093 5.34351
45 1P0H ACO 0.0001334 0.48357 5.34591
46 1P0H COA 0.0001273 0.48357 5.34591
47 5W8E ADE 0.001517 0.40765 5.42986
48 5W8E SXZ 0.001644 0.40222 5.42986
49 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03615 0.41413 5.61225
50 4KVX ACO 0.000009725 0.4709 5.76923
51 5CHR 4NC 0.01698 0.42696 5.83942
52 5VRH OLB 0.007715 0.44667 5.86735
53 3WYJ H78 0.0006994 0.45413 6.32411
54 1RL4 BL5 0.005124 0.45401 6.38298
55 1JJ7 ADP 0.03913 0.40593 6.53846
56 3ZJ0 ACO 0.000509 0.41017 6.79612
57 4UCC ZKW 0.03692 0.41353 6.86695
58 5GK9 ACO 0.00005897 0.44853 6.88406
59 5V4R MGT 0.03758 0.41612 6.88775
60 4AVB ACO 0.0002557 0.41801 6.90691
61 5GVR LMR 0.003019 0.47386 7.26496
62 2VBQ BSJ 0.00007702 0.44404 7.27273
63 1PUA COA 0.00001656 0.53617 7.36196
64 3TE4 ACO 0.000004487 0.46451 7.44186
65 2JDC CAO 0.00009459 0.44482 7.53425
66 5HGZ ACO 0.0000341 0.44924 7.81893
67 4PSW COA 0.00002671 0.41567 7.89474
68 4B5P ACO 0.0002614 0.42657 8
69 4KJU 1RH 0.04064 0.40558 8.13953
70 1M4I KAN 0.000011 0.49977 8.28729
71 1M4I PAP 0.000011 0.49977 8.28729
72 1M4I COA 0.000011 0.49977 8.28729
73 5JPH COA 0.0002765 0.40104 8.33333
74 4R2I ANP 0.01407 0.42949 8.57143
75 2IL4 COA 0.0000473 0.40801 8.73786
76 2WPW ACO 0.0001692 0.50061 9.14454
77 5OCA 9QZ 0.0009303 0.51487 9.2437
78 4KOT CE3 0.0001011 0.46449 9.87654
79 2V5E SCR 0.007478 0.45175 9.90099
80 5HCN DAO 0.02674 0.4145 9.94898
81 5K04 COA 0.0002779 0.46758 10.5882
82 3W54 RNB 0.00586 0.43167 10.6383
83 1AUA BOG 0.03118 0.4109 11.4865
84 1I1D 16G 0.000003121 0.51196 12.4224
85 1I1D COA 0.000001011 0.49456 12.4224
86 1KUV CA5 0.00002141 0.48086 12.5604
87 2Q4V ACO 0.00001655 0.46494 12.9412
88 3F8K COA 0.00002314 0.44821 13.125
89 2VEZ G6P 0.00000227 0.51263 13.1579
90 2VEZ ACO 0.000003552 0.50098 13.1579
91 1CM0 COA 0.0002576 0.4973 13.6905
92 5C2N NAG 0.02535 0.41689 14.5833
93 1CJW COT 0.00008125 0.44721 15.6627
94 5MWE TCE 0.03424 0.4087 15.7143
95 3R96 ACO 0.0009642 0.42589 15.9574
96 3R96 AMP 0.0009642 0.42589 15.9574
97 2VWA PTY 0.0248 0.41946 18.8119
98 4UA3 COA 0.00003216 0.51771 19.5876
99 1WWZ ACO 0.00002069 0.46886 25.1572
Pocket No.: 3; Query (leader) PDB : 1IYK; Ligand: MIM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1iyk.bio3) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IYK; Ligand: MYA; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 1iyk.bio3) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DPY ADP 0.03782 0.40636 2.04082
2 2YGM GLA NAG GAL FUC 0.03837 0.40215 8.47458
3 2CBZ ATP 0.03194 0.40553 10.5485
4 2OHV NHL 0.0364 0.40335 10.6061
5 3OGN 3OG 0.02171 0.40072 11.2903
Pocket No.: 5; Query (leader) PDB : 1IYK; Ligand: MYA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1iyk.bio3) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IYK; Ligand: MIM; 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: 1iyk.bio3) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1IYK; Ligand: MYA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1iyk.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1IYK; Ligand: MIM; Similar sites found: 2
This union binding pocket(no: 8) in the query (biounit: 1iyk.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FQK ALF 0.03515 0.40436 5.44218
2 3HNB 768 0.004626 0.41656 6.28931
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