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Receptor
PDB id Resolution Class Description Source Keywords
4UWI 1.8 Å EC: 2.3.1.97 CRYSTAL STRUCTURE OF ASPERGILLUS FUMIGATUS N-MYRISTOYL TRANS COMPLEX WITH MYRISTOYL COA AND A PYRAZOLE SULPHONAMIDE LIGA ASPERGILLUS FUMIGATUS TRANSFERASE DRUG DISCOVERY
Ref.: LEAD OPTIMIZATION OF A PYRAZOLE SULFONAMIDE SERIES TRYPANOSOMA BRUCEI N-MYRISTOYLTRANSFERASE INHIBITOR IDENTIFICATION AND EVALUATION OF CNS PENETRANT COMP POTENTIAL TREATMENTS FOR STAGE 2 HUMAN AFRICAN TRYPANOSOMIASIS. J. MED. CHEM. V
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XMQ A:1493;
Valid;
none;
submit data
474.448 C20 H29 Cl2 N5 O2 S Cc1c(...
MYA A:1494;
Valid;
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
4UWJ 1.7 Å EC: 2.3.1.97 CRYSTAL STRUCTURE OF ASPERGILLUS FUMIGATUS N-MYRISTOYL TRANS COMPLEX WITH MYRISTOYL COA AND A CAPPED PYRAZOLE SULPHONAMI ASPERGILLUS FUMIGATUS TRANSFERASE DRUG DISCOVERY
Ref.: LEAD OPTIMIZATION OF A PYRAZOLE SULFONAMIDE SERIES TRYPANOSOMA BRUCEI N-MYRISTOYLTRANSFERASE INHIBITOR IDENTIFICATION AND EVALUATION OF CNS PENETRANT COMP POTENTIAL TREATMENTS FOR STAGE 2 HUMAN AFRICAN TRYPANOSOMIASIS. J. MED. CHEM. V
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
2 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
3 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
2 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
3 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (65)
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 5O48 - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
9 4B12 ic50 = 10.2 uM C23 C23 H25 N O3 Cc1c2c(ccc....
10 5O4V - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
11 5G1Z Ki = 4.7 uM U53 C16 H16 N2 O3 S CCOC(=O)c1....
12 2YNE Ki = 2.7 nM YNE C22 H25 N5 O2 S Cc1c(c(n(n....
13 4B13 ic50 = 2 uM X25 C23 H23 N3 O3 Cc1c2c(ccc....
14 4A95 ic50 = 2.9 uM 9MT C18 H22 N2 O S CCCCc1c(nc....
15 4B14 ic50 = 0.6 uM 4XB C23 H25 N O5 Cc1c2c(ccc....
16 4C68 - EN5 C27 H53 N5 O4 C1CCC(CC1)....
17 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
18 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
19 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
20 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
21 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
22 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
23 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
24 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
25 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
26 6GNS - F65 C30 H43 N3 O4 S CN1CCC(CC1....
27 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
28 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
29 6GNT - F5Q C29 H38 N4 O2 S CN1CCC(CC1....
30 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
31 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
32 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
33 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
34 6GNU - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
35 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
36 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
37 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
38 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
39 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
40 6GNV - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
41 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
42 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
43 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
44 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
45 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
46 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
47 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
48 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
49 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
50 6GNH - F4T C21 H26 N2 O5 S COc1ccc(cc....
51 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
52 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
53 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
54 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
55 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
56 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
57 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
58 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
59 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
60 5O6H ic50 = 0.013 uM 9M2 C24 H28 F N5 O Cc1c(c(n(n....
61 5O9V - GLY GLY CYS PHE SER LYS PRO LYS MYR n/a n/a
62 5O9U - GLY CYS SER VAL SER LYS LYS LYS MYR n/a n/a
63 5O6J ic50 = 4.6 nM 9M8 C25 H30 F N5 O Cc1c(c(n(n....
64 5O9T - 1IP CYS PHE SER LYS PRO ARG n/a n/a
65 5MU6 Kd < 210 pM KFK C25 H29 F2 N5 O Cc1c(c(n(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XMQ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 XMQ 1 1
2 QMI 0.493151 0.8
3 2CB 0.455556 0.864198
4 646 0.44086 0.876543
5 2CD 0.43956 0.881579
6 PS8 0.425532 0.876543
Ligand no: 2; Ligand: MYA; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 UCC 1 1
2 MFK 1 1
3 5F9 1 1
4 ST9 1 1
5 DCC 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 NHM 0.822695 0.977778
22 NHW 0.822695 0.977778
23 UOQ 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 ACO 0.818182 0.988764
27 8Z2 0.818182 0.988889
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 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 MC4 0.771429 0.925532
46 COA PLM 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 CMC 0.768116 0.934066
49 COA 0.766917 0.955056
50 BYC 0.765957 0.955556
51 IRC 0.765957 0.966292
52 COW 0.765957 0.945055
53 1GZ 0.765957 0.945055
54 AMX 0.762963 0.94382
55 30N 0.762963 0.876289
56 CAJ 0.76259 0.955556
57 BCA 0.760563 0.945055
58 CMX 0.757353 0.933333
59 A1S 0.757143 0.955556
60 2NE 0.756944 0.934783
61 3CP 0.753521 0.934066
62 COF 0.753521 0.913979
63 ETB 0.75188 0.922222
64 2CP 0.746479 0.945055
65 HAX 0.746377 0.913043
66 1CZ 0.744828 0.945055
67 SCO 0.744526 0.933333
68 NMX 0.742857 0.865979
69 2KQ 0.741259 0.977778
70 FAM 0.73913 0.913043
71 FCX 0.73913 0.903226
72 SCD 0.737589 0.933333
73 4CA 0.736111 0.923913
74 MCD 0.735714 0.955556
75 CA6 0.735714 0.887755
76 WCA 0.72973 0.934783
77 4KX 0.724832 0.924731
78 CCQ 0.721088 0.935484
79 CIC 0.721088 0.934066
80 0FQ 0.716216 0.934066
81 4CO 0.716216 0.923913
82 DAK 0.715232 0.924731
83 UCA 0.7125 0.977778
84 01A 0.711409 0.894737
85 HFQ 0.708609 0.913979
86 1CV 0.706667 0.955556
87 CA8 0.705479 0.868687
88 YE1 0.703448 0.923077
89 1HA 0.703226 0.934783
90 NHQ 0.701299 0.944444
91 S0N 0.697987 0.913043
92 F8G 0.694268 0.93617
93 01K 0.687898 0.955556
94 7L1 0.683099 0.988764
95 CA3 0.675 0.934066
96 COT 0.672956 0.934066
97 CA5 0.664634 0.894737
98 CO7 0.657718 0.955556
99 93P 0.650602 0.923913
100 93M 0.641176 0.923913
101 COD 0.624114 0.94382
102 5TW 0.605556 0.93617
103 4BN 0.605556 0.93617
104 HMG 0.601266 0.923077
105 JBT 0.597826 0.916667
106 OXT 0.585635 0.93617
107 BSJ 0.548913 0.904255
108 ASP ASP ASP ILE CMC NH2 0.531073 0.913043
109 191 0.524691 0.887755
110 PAP 0.515385 0.775281
111 SFC 0.49711 0.956044
112 RFC 0.49711 0.956044
113 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
114 PPS 0.481481 0.721649
115 A3P 0.469231 0.764045
116 1ZZ 0.468531 0.866667
117 0WD 0.467949 0.755319
118 OMR 0.45098 0.877778
119 S2N 0.443662 0.688889
120 PTJ 0.428571 0.833333
121 PUA 0.426829 0.784946
122 MYR AMP 0.425676 0.846154
123 3AM 0.423077 0.752809
124 MDE 0.419689 0.978022
125 A22 0.416667 0.777778
126 NA7 0.414966 0.820225
127 5SV 0.413793 0.853933
128 YLB 0.411392 0.888889
129 PAJ 0.410959 0.844444
130 ATR 0.407143 0.764045
131 WAQ 0.402685 0.822222
132 YLP 0.401274 0.888889
133 A2D 0.4 0.766667
134 A2R 0.4 0.777778
135 3OD 0.4 0.788889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UWJ; Ligand: MYA; Similar sites found with APoc: 351
This union binding pocket(no: 1) in the query (biounit: 4uwj.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL None
2 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
3 1NWW HPN None
4 4BG4 ADP 1.1236
5 4PPF FLC 1.42857
6 2J5B TYE 1.43678
7 4CSD MFU 1.47059
8 4OFJ HIS 1.4742
9 4KBA 1QM 1.51057
10 3E70 GDP 1.52439
11 5YJS SAL 1.53846
12 5G48 1FL 1.60428
13 5TVJ COA 1.7199
14 5TVJ 7LF 1.7199
15 5IM3 DTP 1.7199
16 3S5Y DGJ 1.75879
17 3ROE THM 1.88679
18 1OFZ FUC 1.92308
19 6BR9 6OU 1.94986
20 2ZPA ACO 1.9656
21 3D2M COA 1.9656
22 5MRH Q9Z 1.9656
23 4CJN QNZ 1.9656
24 1TV5 N8E 1.9656
25 5JPH COA 2.08333
26 3K0T BGC 2.0979
27 2Z77 HE7 2.15827
28 3TO7 COA 2.17391
29 5TVI MYR 2.17391
30 4MRP GSH 2.2113
31 2RH1 CLR 2.2113
32 4YBN FAD 2.23214
33 1Y7P RIP 2.24215
34 3H55 GLA 2.25
35 6FA4 D1W 2.31214
36 1ELI PYC 2.31362
37 4O9S 2RY 2.32558
38 5AZC PGT 2.33333
39 2WPW ACO 2.35988
40 2WPX ACO 2.35988
41 3BJC WAN 2.3918
42 3A16 PXO 2.41287
43 3FW9 SLX 2.42424
44 2RDQ AKG 2.43056
45 3R9V DXC 2.44755
46 5KJW 53C 2.457
47 1EU1 GLC 2.457
48 1NJJ GET 2.457
49 2NSX IFM 2.457
50 1JI0 ATP 2.5
51 4H69 10Y 2.57732
52 5H2U 1N1 2.62172
53 3BIY 01K 2.63158
54 4RI1 ACO 2.68817
55 5FP4 YC8 2.69461
56 5CX6 CDP 2.7027
57 3EPO MP5 2.7027
58 2G30 ALA ALA PHE 2.71318
59 1ERB ETR 2.73224
60 2BOY BHO 2.75591
61 5GLT BGC GAL NAG GAL 2.8169
62 5KO1 6UY 2.82686
63 3KIF GDL 2.83019
64 5YGE ACO 2.87356
65 5YGE GLU 2.87356
66 2Z3U CRR 2.9484
67 2ZFN ACO 2.9484
68 3VCA PRO 2.9484
69 2FT0 ACO 2.97872
70 2KIN ADP 3
71 2QCX PF1 3.04183
72 5LN8 GAL 3.05344
73 4UBS DIF 3.05344
74 5IUY BOG 3.09051
75 1G6H ADP 3.11284
76 4K30 NLG 3.125
77 3SAO DBH 3.125
78 3SAO NKN 3.125
79 3WW2 LPK 3.125
80 4D52 GXL 3.1746
81 4D52 GIV 3.1746
82 5OLK DTP 3.1941
83 6FXR AKG 3.1941
84 4MAF ADX 3.21782
85 4RYV ZEA 3.22581
86 5LX9 OLB 3.25733
87 6GW4 CHO 3.25733
88 1GXU 2HP 3.2967
89 2CM4 RCL 3.33333
90 6F7X MFU 3.33333
91 4LED XXR 3.35821
92 5FPE 3TR 3.35917
93 5F1V 3VN 3.367
94 3FAL REA 3.38346
95 2BCG GER 3.39806
96 2JDC CAO 3.42466
97 1V08 NTZ 3.4398
98 1QY1 PRZ 3.44828
99 1KTC NGA 3.45679
100 4WVW SLT 3.47222
101 2VAR AMP 3.51438
102 2Q4V ACO 3.52941
103 3QPB URA 3.5461
104 2VDF OCT 3.55731
105 2Y65 ADP 3.56164
106 6CZI 38E 3.57143
107 4R38 RBF 3.57143
108 4QDC ASD 3.58974
109 4AVB ACO 3.6036
110 4IGQ THR M3L GLN 3.61111
111 5CHR 4NC 3.64964
112 3WUC GLC GAL 3.64964
113 5NBP BGC BGC BGC 3.67647
114 4YVN EBS 3.6855
115 6EZ6 C5Z 3.6855
116 3R96 ACO 3.7234
117 3R96 AMP 3.7234
118 6BA2 7KM 3.72881
119 5X80 SAL 3.75
120 4Z7X 3CX 3.78151
121 5XXS COA 3.78788
122 5H9P TD2 3.79747
123 2CBZ ATP 3.79747
124 1A27 EST 3.80623
125 4OTH DRN 3.81232
126 4KVX ACO 3.84615
127 2IL4 COA 3.8835
128 3ZJ0 ACO 3.8835
129 1N71 COA 3.88889
130 3O01 DXC 3.8961
131 5O2N FLC 3.9312
132 4UHL VFV 3.9312
133 5JSP DQY 3.9801
134 3P2H NOO 3.9801
135 5TFZ 7BC 4
136 4H6U ACO 4
137 2JEV NHQ 4.02299
138 3CBC DBS 4.0404
139 5W8E SXZ 4.0724
140 5W8E ADE 4.0724
141 2B4D COA 4.09357
142 2B4B COA 4.09357
143 4WOE ADP 4.1769
144 2AWN ADP 4.19948
145 5ISY NAD 4.2471
146 1BOB ACO 4.375
147 5VM6 9EG 4.37956
148 2D6M LBT 4.40252
149 1M4I KAN 4.41989
150 1M4I COA 4.41989
151 1M4I PAP 4.41989
152 4FFG LBS 4.4226
153 2BS5 BGC GAL FUC 4.44444
154 2JIG PD2 4.46429
155 5I8T LAC 4.46927
156 1OPB RET 4.47761
157 3I7V ATP 4.47761
158 4QYN RTL 4.51128
159 4Y24 TD2 4.54545
160 1Q23 FUA 4.56621
161 1QFT HSM 4.57143
162 5KF9 NAG 4.57317
163 5KF9 COA 4.57317
164 5KF9 ACO 4.57317
165 1OGX EQU 4.58015
166 6FBA D48 4.58453
167 6EDV COA 4.63918
168 5C3R HMU 4.66472
169 5C3R AKG 4.66472
170 1ULE GLA GAL NAG 4.66667
171 4NSQ COA 4.6683
172 2VL1 GLY GLY 4.6683
173 1GPM AMP 4.6683
174 5GVR LMR 4.70085
175 5GK9 ACO 4.71014
176 2YKL NLD 4.71698
177 2OG2 MLI 4.73538
178 1BO4 COA 4.7619
179 4F8L AES 4.82759
180 4R81 FMN 4.85437
181 2R0H CTO 4.87805
182 5VRH OLB 4.914
183 1MFD GLA MMA ABE 5.02283
184 3LN9 FLC 5.03597
185 1DZK PRZ 5.09554
186 1OXV ANP 5.09915
187 5L2R MLA 5.15971
188 3UW5 MAA CHG PRO 0DQ 5.17241
189 5DYO FLU 5.18868
190 4ZS4 ATP 5.21173
191 2YG2 FLC 5.23256
192 2YG2 S1P 5.23256
193 6GVZ CHO 5.2459
194 4NS0 PIO 5.26316
195 4ZSI GLP 5.26316
196 4ZSI 4R1 5.26316
197 5FUI APY 5.30303
198 3C8F MT2 5.30612
199 5FYR INS 5.36913
200 1XK5 TPG 5.39216
201 2XHK AKG 5.40541
202 3W54 RNB 5.47112
203 4KOT CE3 5.55556
204 3TE4 ACO 5.5814
205 5AIG VPR 5.6
206 1GP6 DH2 5.61798
207 1GP6 SIN 5.61798
208 2CNT COA 5.625
209 5H4S RAM 5.6338
210 1GHE ACO 5.64972
211 2QF7 COA 5.65111
212 5W7B MYR 5.67376
213 6G96 ACO 5.68182
214 4U0W 16G 5.69106
215 3AQT RCO 5.71429
216 5HGZ ACO 5.76132
217 4MJ0 SIA SIA 5.81818
218 2VZZ SCA 5.9633
219 2VBQ BSJ 6.06061
220 4M1U A2G MBG 6.06061
221 1YRE COA 6.09137
222 4UA3 COA 6.18557
223 3L1N PLM 6.18557
224 4OIT MAN 6.19469
225 5FPX GLY SER SER HIS HIS HIS HIS HIS 6.19469
226 5OCG 9R5 6.34921
227 4DCT GDP 6.38821
228 5C1M OLC 6.4
229 5OO5 UUA 6.45161
230 5HV0 AKG 6.45161
231 1FK5 OLA 6.45161
232 6BMS PLM 6.45161
233 3WR7 COA 6.47059
234 3KP6 SAL 6.62252
235 3B9Q MLI 6.62252
236 4RF7 ARG 6.63391
237 4G86 BNT 6.69014
238 1DTL BEP 6.8323
239 4WZ6 ATP 6.89655
240 5AEW BNL 6.91489
241 5HH0 COA 7
242 3RGA LSB 7.06714
243 1ZZ7 S0H 7.07071
244 5C9J DAO 7.07071
245 3SCH TB6 7.07071
246 1U6R ADP 7.10526
247 4K55 H6P 7.25806
248 3WG3 A2G GAL NAG FUC 7.30337
249 1J3R 6PG 7.36842
250 4R57 ACO 7.38636
251 3H7J PPY 7.40741
252 4UTW RFW 7.42358
253 4UTU LRY 7.42358
254 3B6R ADP 7.61155
255 5K04 COA 7.61671
256 4U9W COA 7.72947
257 5H86 BCO 7.7381
258 6F5U CQN 7.7381
259 6E2B PT7 7.89474
260 2V5E SCR 7.92079
261 5OCA 9QZ 7.93651
262 2E27 AB0 7.93651
263 5D1R 56S 7.94979
264 5GP0 GPP 8.05369
265 1WW5 SGA BGC 8.125
266 4U00 ADP 8.19672
267 1TIQ COA 8.33333
268 5LWY OLB 8.40336
269 4AF5 CIT 8.42105
270 1F5F DHT 8.78049
271 5DXT 5H5 8.84521
272 1JJ7 ADP 8.84615
273 6GNO XDI 8.88889
274 5OVV ACE ILE GLU SER THR GLU ILE 8.94309
275 5XJ7 87O 8.95522
276 2CIX CEJ 9.0301
277 3ZW0 FUC 9.1954
278 1QSM ACO 9.21053
279 2ZW5 COA 9.30233
280 5TSH ADP 9.33661
281 1RV1 IMZ 9.41177
282 1WWZ ACO 9.43396
283 1R6N 434 9.47867
284 4B5P ACO 9.5
285 5F6U 5VK 9.55414
286 3NNF AKG 9.59302
287 1LNX URI 9.87654
288 1S7N COA 9.89011
289 2VWA PTY 9.90099
290 6B9T 2HE 10.0737
291 4L9I 8PR 10.3194
292 5XQW 8EU 10.5991
293 3N0Y APC 10.6145
294 3H0L ADP 10.6383
295 4USF 6UI 10.8553
296 5ZMY TAR 11.1465
297 1J78 OLA 11.3022
298 1CM0 COA 11.3095
299 6B21 C9V 11.33
300 6GMR F4K 11.3402
301 2GWH PCI 11.4094
302 1CJW COT 11.4458
303 5VGS 9A4 11.465
304 3SHZ 5CO 11.5274
305 2Z5Y HRM 11.5479
306 5V4R MGT 11.7284
307 3KO0 TFP 11.8812
308 1RYD GLC 11.8863
309 3KFF ZBT 12.3457
310 3KFF XBT 12.3457
311 1I1D COA 12.4224
312 1I1D 16G 12.4224
313 3F8K COA 12.5
314 1PUA COA 12.8834
315 1QSR ACO 12.963
316 1QSN COA 12.963
317 1Q2D COA 12.963
318 1Q2C COA 12.963
319 5FU3 BGC BGC BGC 13.2075
320 3T50 FMN 13.2812
321 1N5S ADL 13.3929
322 3SXN COA 13.5135
323 3T4L ZEA 14.0741
324 3UW4 MAA CHG PRO 0DQ 14.1304
325 4KFU ACP 14.1509
326 4QC6 30N 14.5251
327 4CRZ ACO 14.5985
328 2HKA C3S 14.6154
329 5LS7 ACO 14.6341
330 5ALC TIQ 14.8148
331 2PZE ATP 14.8472
332 5FLJ QUE 15.0538
333 3K9U ACO 15.0943
334 1SU2 ATP 15.0943
335 5FVJ ACO 15.6627
336 1BHX ASP PHE GLU GLU ILE 16.6667
337 1GT4 UNA 16.9811
338 2HZQ STR 17.8161
339 3GM5 CIT 18.239
340 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 18.5185
341 4XIZ LPP 18.5714
342 4AG9 COA 19.3939
343 4AG9 16G 19.3939
344 1NU4 MLA 19.5876
345 5H9Q TD2 20
346 4MTI 2DX 20.8696
347 4PSW COA 21.0526
348 4WGF HX2 21.9512
349 1KUV CA5 24.1546
350 5W97 CHD 34.2466
351 5ZCO CHD 34.2466
Pocket No.: 2; Query (leader) PDB : 4UWJ; Ligand: 7L5; Similar sites found with APoc: 351
This union binding pocket(no: 2) in the query (biounit: 4uwj.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL None
2 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
3 1NWW HPN None
4 4BG4 ADP 1.1236
5 4PPF FLC 1.42857
6 2J5B TYE 1.43678
7 4CSD MFU 1.47059
8 4OFJ HIS 1.4742
9 4KBA 1QM 1.51057
10 3E70 GDP 1.52439
11 5YJS SAL 1.53846
12 5G48 1FL 1.60428
13 5TVJ COA 1.7199
14 5TVJ 7LF 1.7199
15 5IM3 DTP 1.7199
16 3S5Y DGJ 1.75879
17 3ROE THM 1.88679
18 1OFZ FUC 1.92308
19 6BR9 6OU 1.94986
20 2ZPA ACO 1.9656
21 3D2M COA 1.9656
22 5MRH Q9Z 1.9656
23 4CJN QNZ 1.9656
24 1TV5 N8E 1.9656
25 5JPH COA 2.08333
26 3K0T BGC 2.0979
27 2Z77 HE7 2.15827
28 3TO7 COA 2.17391
29 5TVI MYR 2.17391
30 4MRP GSH 2.2113
31 2RH1 CLR 2.2113
32 4YBN FAD 2.23214
33 1Y7P RIP 2.24215
34 3H55 GLA 2.25
35 6FA4 D1W 2.31214
36 1ELI PYC 2.31362
37 4O9S 2RY 2.32558
38 5AZC PGT 2.33333
39 2WPW ACO 2.35988
40 2WPX ACO 2.35988
41 3BJC WAN 2.3918
42 3A16 PXO 2.41287
43 3FW9 SLX 2.42424
44 2RDQ AKG 2.43056
45 3R9V DXC 2.44755
46 5KJW 53C 2.457
47 1EU1 GLC 2.457
48 1NJJ GET 2.457
49 2NSX IFM 2.457
50 1JI0 ATP 2.5
51 4H69 10Y 2.57732
52 5H2U 1N1 2.62172
53 3BIY 01K 2.63158
54 4RI1 ACO 2.68817
55 5FP4 YC8 2.69461
56 5CX6 CDP 2.7027
57 3EPO MP5 2.7027
58 2G30 ALA ALA PHE 2.71318
59 1ERB ETR 2.73224
60 2BOY BHO 2.75591
61 5GLT BGC GAL NAG GAL 2.8169
62 5KO1 6UY 2.82686
63 3KIF GDL 2.83019
64 5YGE ACO 2.87356
65 5YGE GLU 2.87356
66 2Z3U CRR 2.9484
67 2ZFN ACO 2.9484
68 3VCA PRO 2.9484
69 2FT0 ACO 2.97872
70 2KIN ADP 3
71 2QCX PF1 3.04183
72 5LN8 GAL 3.05344
73 4UBS DIF 3.05344
74 5IUY BOG 3.09051
75 1G6H ADP 3.11284
76 4K30 NLG 3.125
77 3SAO DBH 3.125
78 3SAO NKN 3.125
79 3WW2 LPK 3.125
80 4D52 GXL 3.1746
81 4D52 GIV 3.1746
82 5OLK DTP 3.1941
83 6FXR AKG 3.1941
84 4MAF ADX 3.21782
85 4RYV ZEA 3.22581
86 5LX9 OLB 3.25733
87 6GW4 CHO 3.25733
88 1GXU 2HP 3.2967
89 2CM4 RCL 3.33333
90 6F7X MFU 3.33333
91 4LED XXR 3.35821
92 5FPE 3TR 3.35917
93 5F1V 3VN 3.367
94 3FAL REA 3.38346
95 2BCG GER 3.39806
96 2JDC CAO 3.42466
97 1V08 NTZ 3.4398
98 1QY1 PRZ 3.44828
99 1KTC NGA 3.45679
100 4WVW SLT 3.47222
101 2VAR AMP 3.51438
102 2Q4V ACO 3.52941
103 3QPB URA 3.5461
104 2VDF OCT 3.55731
105 2Y65 ADP 3.56164
106 6CZI 38E 3.57143
107 4R38 RBF 3.57143
108 4QDC ASD 3.58974
109 4AVB ACO 3.6036
110 4IGQ THR M3L GLN 3.61111
111 5CHR 4NC 3.64964
112 3WUC GLC GAL 3.64964
113 5NBP BGC BGC BGC 3.67647
114 4YVN EBS 3.6855
115 6EZ6 C5Z 3.6855
116 3R96 ACO 3.7234
117 3R96 AMP 3.7234
118 6BA2 7KM 3.72881
119 5X80 SAL 3.75
120 4Z7X 3CX 3.78151
121 5XXS COA 3.78788
122 5H9P TD2 3.79747
123 2CBZ ATP 3.79747
124 1A27 EST 3.80623
125 4OTH DRN 3.81232
126 4KVX ACO 3.84615
127 2IL4 COA 3.8835
128 3ZJ0 ACO 3.8835
129 1N71 COA 3.88889
130 3O01 DXC 3.8961
131 5O2N FLC 3.9312
132 4UHL VFV 3.9312
133 5JSP DQY 3.9801
134 3P2H NOO 3.9801
135 5TFZ 7BC 4
136 4H6U ACO 4
137 2JEV NHQ 4.02299
138 3CBC DBS 4.0404
139 5W8E SXZ 4.0724
140 5W8E ADE 4.0724
141 2B4D COA 4.09357
142 2B4B COA 4.09357
143 4WOE ADP 4.1769
144 2AWN ADP 4.19948
145 5ISY NAD 4.2471
146 1BOB ACO 4.375
147 5VM6 9EG 4.37956
148 2D6M LBT 4.40252
149 1M4I KAN 4.41989
150 1M4I COA 4.41989
151 1M4I PAP 4.41989
152 4FFG LBS 4.4226
153 2BS5 BGC GAL FUC 4.44444
154 2JIG PD2 4.46429
155 5I8T LAC 4.46927
156 1OPB RET 4.47761
157 3I7V ATP 4.47761
158 4QYN RTL 4.51128
159 4Y24 TD2 4.54545
160 1Q23 FUA 4.56621
161 1QFT HSM 4.57143
162 5KF9 NAG 4.57317
163 5KF9 COA 4.57317
164 5KF9 ACO 4.57317
165 1OGX EQU 4.58015
166 6FBA D48 4.58453
167 6EDV COA 4.63918
168 5C3R HMU 4.66472
169 5C3R AKG 4.66472
170 1ULE GLA GAL NAG 4.66667
171 4NSQ COA 4.6683
172 2VL1 GLY GLY 4.6683
173 1GPM AMP 4.6683
174 5GVR LMR 4.70085
175 5GK9 ACO 4.71014
176 2YKL NLD 4.71698
177 2OG2 MLI 4.73538
178 1BO4 COA 4.7619
179 4F8L AES 4.82759
180 4R81 FMN 4.85437
181 2R0H CTO 4.87805
182 5VRH OLB 4.914
183 1MFD GLA MMA ABE 5.02283
184 3LN9 FLC 5.03597
185 1DZK PRZ 5.09554
186 1OXV ANP 5.09915
187 5L2R MLA 5.15971
188 3UW5 MAA CHG PRO 0DQ 5.17241
189 5DYO FLU 5.18868
190 4ZS4 ATP 5.21173
191 2YG2 FLC 5.23256
192 2YG2 S1P 5.23256
193 6GVZ CHO 5.2459
194 4NS0 PIO 5.26316
195 4ZSI GLP 5.26316
196 4ZSI 4R1 5.26316
197 5FUI APY 5.30303
198 3C8F MT2 5.30612
199 5FYR INS 5.36913
200 1XK5 TPG 5.39216
201 2XHK AKG 5.40541
202 3W54 RNB 5.47112
203 4KOT CE3 5.55556
204 3TE4 ACO 5.5814
205 5AIG VPR 5.6
206 1GP6 DH2 5.61798
207 1GP6 SIN 5.61798
208 2CNT COA 5.625
209 5H4S RAM 5.6338
210 1GHE ACO 5.64972
211 2QF7 COA 5.65111
212 5W7B MYR 5.67376
213 6G96 ACO 5.68182
214 4U0W 16G 5.69106
215 3AQT RCO 5.71429
216 5HGZ ACO 5.76132
217 4MJ0 SIA SIA 5.81818
218 2VZZ SCA 5.9633
219 2VBQ BSJ 6.06061
220 4M1U A2G MBG 6.06061
221 1YRE COA 6.09137
222 4UA3 COA 6.18557
223 3L1N PLM 6.18557
224 4OIT MAN 6.19469
225 5FPX GLY SER SER HIS HIS HIS HIS HIS 6.19469
226 5OCG 9R5 6.34921
227 4DCT GDP 6.38821
228 5C1M OLC 6.4
229 5OO5 UUA 6.45161
230 5HV0 AKG 6.45161
231 1FK5 OLA 6.45161
232 6BMS PLM 6.45161
233 3WR7 COA 6.47059
234 3KP6 SAL 6.62252
235 3B9Q MLI 6.62252
236 4RF7 ARG 6.63391
237 4G86 BNT 6.69014
238 1DTL BEP 6.8323
239 4WZ6 ATP 6.89655
240 5AEW BNL 6.91489
241 5HH0 COA 7
242 3RGA LSB 7.06714
243 1ZZ7 S0H 7.07071
244 5C9J DAO 7.07071
245 3SCH TB6 7.07071
246 1U6R ADP 7.10526
247 4K55 H6P 7.25806
248 3WG3 A2G GAL NAG FUC 7.30337
249 1J3R 6PG 7.36842
250 4R57 ACO 7.38636
251 3H7J PPY 7.40741
252 4UTW RFW 7.42358
253 4UTU LRY 7.42358
254 3B6R ADP 7.61155
255 5K04 COA 7.61671
256 4U9W COA 7.72947
257 5H86 BCO 7.7381
258 6F5U CQN 7.7381
259 6E2B PT7 7.89474
260 2V5E SCR 7.92079
261 5OCA 9QZ 7.93651
262 2E27 AB0 7.93651
263 5D1R 56S 7.94979
264 5GP0 GPP 8.05369
265 1WW5 SGA BGC 8.125
266 4U00 ADP 8.19672
267 1TIQ COA 8.33333
268 5LWY OLB 8.40336
269 4AF5 CIT 8.42105
270 1F5F DHT 8.78049
271 5DXT 5H5 8.84521
272 1JJ7 ADP 8.84615
273 6GNO XDI 8.88889
274 5OVV ACE ILE GLU SER THR GLU ILE 8.94309
275 5XJ7 87O 8.95522
276 2CIX CEJ 9.0301
277 3ZW0 FUC 9.1954
278 1QSM ACO 9.21053
279 2ZW5 COA 9.30233
280 5TSH ADP 9.33661
281 1RV1 IMZ 9.41177
282 1WWZ ACO 9.43396
283 1R6N 434 9.47867
284 4B5P ACO 9.5
285 5F6U 5VK 9.55414
286 3NNF AKG 9.59302
287 1LNX URI 9.87654
288 1S7N COA 9.89011
289 2VWA PTY 9.90099
290 6B9T 2HE 10.0737
291 4L9I 8PR 10.3194
292 5XQW 8EU 10.5991
293 3N0Y APC 10.6145
294 3H0L ADP 10.6383
295 4USF 6UI 10.8553
296 5ZMY TAR 11.1465
297 1J78 OLA 11.3022
298 1CM0 COA 11.3095
299 6B21 C9V 11.33
300 6GMR F4K 11.3402
301 2GWH PCI 11.4094
302 1CJW COT 11.4458
303 5VGS 9A4 11.465
304 3SHZ 5CO 11.5274
305 2Z5Y HRM 11.5479
306 5V4R MGT 11.7284
307 3KO0 TFP 11.8812
308 1RYD GLC 11.8863
309 3KFF ZBT 12.3457
310 3KFF XBT 12.3457
311 1I1D COA 12.4224
312 1I1D 16G 12.4224
313 3F8K COA 12.5
314 1PUA COA 12.8834
315 1QSR ACO 12.963
316 1QSN COA 12.963
317 1Q2D COA 12.963
318 1Q2C COA 12.963
319 5FU3 BGC BGC BGC 13.2075
320 3T50 FMN 13.2812
321 1N5S ADL 13.3929
322 3SXN COA 13.5135
323 3T4L ZEA 14.0741
324 3UW4 MAA CHG PRO 0DQ 14.1304
325 4KFU ACP 14.1509
326 4QC6 30N 14.5251
327 4CRZ ACO 14.5985
328 2HKA C3S 14.6154
329 5LS7 ACO 14.6341
330 5ALC TIQ 14.8148
331 2PZE ATP 14.8472
332 5FLJ QUE 15.0538
333 3K9U ACO 15.0943
334 1SU2 ATP 15.0943
335 5FVJ ACO 15.6627
336 1BHX ASP PHE GLU GLU ILE 16.6667
337 1GT4 UNA 16.9811
338 2HZQ STR 17.8161
339 3GM5 CIT 18.239
340 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 18.5185
341 4XIZ LPP 18.5714
342 4AG9 COA 19.3939
343 4AG9 16G 19.3939
344 1NU4 MLA 19.5876
345 5H9Q TD2 20
346 4MTI 2DX 20.8696
347 4PSW COA 21.0526
348 4WGF HX2 21.9512
349 1KUV CA5 24.1546
350 5W97 CHD 34.2466
351 5ZCO CHD 34.2466
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