-->
Receptor
PDB id Resolution Class Description Source Keywords
6ALW 1.63 Å EC: 2.-.-.- THE CRYSTAL STRUCTURE OF THE STAPHYLOCOCCUS AUREUS FATTY ACI (FAK) B1 PROTEIN LOADED WITH 12-METHYL MYRISTIC ACID (C15:0A NGSTROM RESOLUTION STAPHYLOCOCCUS AUREUS STAPHYLOCOCCUS AUREUS FAKB1 12-METHYL MYRISTIC ACID 12- METHYLTETRADECANOIC ACID C15:0 TRANSFERASE
Ref.: ACYL CHAIN SELECTIVITY AND PHYSIOLOGICAL ROLES OFSTAPHYLOCOCCUS AUREUSFATTY ACID BINDING PROTEINS. J. BIOL. CHEM. 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:307;
B:303;
B:304;
A:305;
A:304;
A:308;
A:303;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BNV A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
242.397 C15 H30 O2 CC[C@...
BMJ B:302;
A:302;
Valid;
Valid;
none;
none;
submit data
242.397 C15 H30 O2 CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ALW 1.63 Å EC: 2.-.-.- THE CRYSTAL STRUCTURE OF THE STAPHYLOCOCCUS AUREUS FATTY ACI (FAK) B1 PROTEIN LOADED WITH 12-METHYL MYRISTIC ACID (C15:0A NGSTROM RESOLUTION STAPHYLOCOCCUS AUREUS STAPHYLOCOCCUS AUREUS FAKB1 12-METHYL MYRISTIC ACID 12- METHYLTETRADECANOIC ACID C15:0 TRANSFERASE
Ref.: ACYL CHAIN SELECTIVITY AND PHYSIOLOGICAL ROLES OFSTAPHYLOCOCCUS AUREUSFATTY ACID BINDING PROTEINS. J. BIOL. CHEM. 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 5WOO - MYR C14 H28 O2 CCCCCCCCCC....
2 6B9I - D0G C17 H34 O2 CC[C@H](C)....
3 6ALW - BNV C15 H30 O2 CC[C@H](C)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5WOO - MYR C14 H28 O2 CCCCCCCCCC....
2 6B9I - D0G C17 H34 O2 CC[C@H](C)....
3 6ALW - BNV C15 H30 O2 CC[C@H](C)....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4X9X - OLA C18 H34 O2 CCCCCCCCC=....
2 1MGP - PLM C16 H32 O2 CCCCCCCCCC....
3 3FYS - PLM C16 H32 O2 CCCCCCCCCC....
4 5WOO - MYR C14 H28 O2 CCCCCCCCCC....
5 6B9I - D0G C17 H34 O2 CC[C@H](C)....
6 6ALW - BNV C15 H30 O2 CC[C@H](C)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BNV; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 D0G 1 1
2 BMJ 1 1
3 BNV 1 1
4 M12 0.638889 0.913043
5 AZ1 0.548387 0.615385
6 EW8 0.5 0.954545
7 DCR 0.5 0.954545
8 X90 0.5 0.954545
9 DKA 0.5 0.954545
10 MYR 0.5 0.954545
11 TDA 0.5 0.954545
12 STE 0.5 0.954545
13 F15 0.5 0.954545
14 11A 0.5 0.954545
15 PLM 0.5 0.954545
16 F23 0.5 0.954545
17 DAO 0.5 0.954545
18 KNA 0.5 0.954545
19 OCA 0.472222 0.954545
20 BRC 0.447368 0.64
21 SHV 0.444444 0.909091
22 KTC 0.428571 0.84
23 6NA 0.416667 0.863636
24 MYZ 0.409091 0.869565
25 OLA 0.4 0.913043
26 RCL 0.4 0.807692
27 NER 0.4 0.913043
28 ELA 0.4 0.913043
29 PAM 0.4 0.913043
30 VCA 0.4 0.913043
Ligand no: 2; Ligand: BMJ; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 D0G 1 1
2 BMJ 1 1
3 BNV 1 1
4 M12 0.638889 0.913043
5 AZ1 0.548387 0.615385
6 EW8 0.5 0.954545
7 DCR 0.5 0.954545
8 X90 0.5 0.954545
9 DKA 0.5 0.954545
10 MYR 0.5 0.954545
11 TDA 0.5 0.954545
12 STE 0.5 0.954545
13 F15 0.5 0.954545
14 11A 0.5 0.954545
15 PLM 0.5 0.954545
16 F23 0.5 0.954545
17 DAO 0.5 0.954545
18 KNA 0.5 0.954545
19 OCA 0.472222 0.954545
20 BRC 0.447368 0.64
21 SHV 0.444444 0.909091
22 KTC 0.428571 0.84
23 6NA 0.416667 0.863636
24 MYZ 0.409091 0.869565
25 OLA 0.4 0.913043
26 RCL 0.4 0.807692
27 NER 0.4 0.913043
28 ELA 0.4 0.913043
29 PAM 0.4 0.913043
30 VCA 0.4 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ALW; Ligand: BMJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6alw.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6ALW; Ligand: BNV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6alw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6ALW; Ligand: BNV; Similar sites found with APoc: 177
This union binding pocket(no: 3) in the query (biounit: 6alw.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3IWD M2T None
2 3KO0 TFP None
3 1LNX URI None
4 3OQJ 3CX None
5 5TVI O8N None
6 1BWO LPC None
7 3Q8U ADP None
8 2AIQ BEN 0.865801
9 1SBR VIB 1
10 4AF5 CIT 1.05263
11 3TL1 JRO 1.25786
12 3QPB URA 1.38889
13 1U9Q 186 1.39535
14 4UBS DIF 1.52672
15 5JDA AMP 1.73611
16 2QK4 ATP 1.73611
17 2J0W ASP 1.73611
18 2F2U M77 2.08333
19 5E58 CPZ 2.08333
20 4DBH OXL 2.08333
21 4P6G 2FZ 2.21239
22 5H2U 1N1 2.24719
23 5YJS SAL 2.43056
24 5GOO FRU 2.43056
25 3T1A 5MA 2.43056
26 2Z9I GLY ALA THR VAL 2.43056
27 2I6A 5I5 2.43056
28 5OLK DTP 2.43056
29 3KFF XBT 2.46914
30 3KFF ZBT 2.46914
31 5M6N 7H9 2.54237
32 6AP8 BNY 2.60223
33 2DIO EOD 2.65957
34 1FDJ 13P 2.77778
35 5FPE 3TR 2.77778
36 5M8T 0TR 2.77778
37 5WS9 ATP 2.77778
38 5CQG 55C 2.77778
39 4RD0 GDP 3.125
40 3HYW DCQ 3.125
41 3X01 AMP 3.125
42 4B4U NAP 3.125
43 3QH2 3NM 3.16742
44 5TZO 7V7 3.19149
45 1Y42 TYR 3.31633
46 2Y9G LAT 3.33333
47 2Y9G LBT 3.33333
48 3NZ1 3NY 3.44828
49 4X5S AZM 3.44828
50 6E1Q CFA 3.47222
51 1HXD BTN 3.47222
52 3WG3 A2G GAL NAG FUC 3.47222
53 5ZYN SIN 3.47222
54 1YKD CMP 3.47222
55 4CNO 9PY 3.57143
56 2AGC DAO 3.7037
57 2WCI GSH 3.7037
58 5FU3 BGC BGC BGC 3.77358
59 5J75 6GQ 3.78788
60 5OF1 SAL 3.80952
61 5KJW 53C 3.81944
62 1XL8 152 3.81944
63 1XL8 OCB 3.81944
64 3ZGJ RMN 3.81944
65 6HT0 GQ8 3.87097
66 2P0D I3P 3.87597
67 2G30 ALA ALA PHE 3.87597
68 4QBK 3NZ 4.12371
69 1VRP IOM 4.16667
70 6AC9 ANP 4.16667
71 1LSH PLD 4.16667
72 1VRP ADP 4.16667
73 1GPM AMP 4.16667
74 1I82 BGC BGC 4.2328
75 3EFS BTN 4.29185
76 1JA9 PYQ 4.37956
77 3ACL 3F1 4.51389
78 4Y9D NAI 4.51389
79 5ZI9 FLC 4.61538
80 3NJQ NJQ 4.66321
81 2W5P CL8 4.69799
82 5Y4R C2E 4.86111
83 1GQG DCD 4.86111
84 3VKX T3 4.98084
85 6EWZ APC 5.06329
86 2YKL NLD 5.09259
87 1E5Q SHR 5.11111
88 1NU4 MLA 5.15464
89 5L9V OGA 5.15873
90 4Y24 TD2 5.19481
91 1SDW IYT 5.20833
92 1IXE COA 5.20833
93 1WDA BAG 5.20833
94 3VSV XYS 5.20833
95 4RT1 C2E 5.35714
96 4AVV CD 5.39216
97 5ISY NAD 5.40541
98 2REG CHT 5.55556
99 1UKG MMA 5.55556
100 1Q8Q MAN MMA 5.55556
101 3T4L ZEA 5.55556
102 1Q8V MAN MAN MAN 5.55556
103 3R75 BEZ 5.55556
104 2PHX MAN MAN MAN MAN 5.55556
105 5MW8 ATP 5.55556
106 5U83 ZN8 5.66038
107 3O61 GDD 5.75916
108 1QVJ RP5 5.90278
109 2RDE C2E 5.9761
110 43CA NPO 5.98291
111 1C5C TK4 6.07477
112 2WDQ CBE 6.08696
113 2WG9 OCA 6.15385
114 2X1L MET 6.25
115 6E2B PT7 6.57895
116 1LQY BB2 6.59722
117 3KYG 5GP 5GP 6.60793
118 5O3Q CMP 6.66667
119 4UHF BUA 6.73759
120 6GH9 MIX 6.84932
121 1UYY BGC BGC 6.87023
122 5KWY C3S 6.88259
123 2RBK VN4 6.89655
124 5EY0 GTP 6.93431
125 2GMH UQ5 6.94444
126 4YDU ADP 7.173
127 5J47 6JJ 7.25806
128 5W8X UDP 7.29167
129 5M06 ADP 7.6087
130 1U6R IOM 7.63889
131 1U6R ADP 7.63889
132 5X7Q ACR 7.63889
133 5V1B 8UY 7.91667
134 5HX1 UMP 7.97101
135 2XG5 EC5 8.09249
136 2XG5 EC2 8.09249
137 6GNO XDI 8.14815
138 5TVF CGQ 8.23529
139 1ZDQ MSM 8.33333
140 3HQ9 OXL 8.33333
141 5L2R MLA 8.68056
142 5C1M OLC 8.8
143 3OID TCL 8.91473
144 3JQM GTP 8.9172
145 6AP6 TLF 9.375
146 2VL1 GLY GLY 9.375
147 5DYO FLU 9.43396
148 5OCG 9R5 9.52381
149 1V9T SIN ALA PRO ALA NIT 9.63855
150 4J7H TLO 9.72222
151 6B9R 2HE 9.72222
152 2HZY DHJ 9.72222
153 3DU4 KAP 9.72222
154 5FUI APY 9.84848
155 3P9T TCL 10.0457
156 6FA4 D1W 10.4046
157 3OG9 MLT 11.0048
158 5TFZ 7BC 11.3333
159 5W75 SUC 11.4583
160 4TWL ASC 11.7886
161 4BCM T7Z 12.5
162 3GD9 GLC BGC BGC BGC 12.8472
163 5I35 ANP 12.8472
164 4K55 H6P 12.9032
165 2OJW ADP 13.1944
166 3RET SAL 14.8515
167 3RET PYR 14.8515
168 1I7M CG 14.9254
169 6CZI 38E 15.1786
170 2NW9 FT6 17.3611
171 4MTI 2DX 19.1304
172 4IA6 EIC 20.1389
173 3H0L ADP 21.2766
174 2VDF OCT 21.3439
175 4RYV ZEA 23.871
176 3KYF 5GP 5GP 26.4069
177 3SAO DBH 29.375
Pocket No.: 4; Query (leader) PDB : 6ALW; Ligand: BMJ; Similar sites found with APoc: 173
This union binding pocket(no: 4) in the query (biounit: 6alw.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1LNX URI None
2 3IWD M2T None
3 3OQJ 3CX None
4 5TVI O8N None
5 3RF4 FUN None
6 3Q8U ADP None
7 3KO0 TFP None
8 5F90 GLA GAL None
9 5F90 GLA GAL BGC 5VQ None
10 3UW5 MAA CHG PRO 0DQ 0.862069
11 1SBR VIB 1
12 3TL1 JRO 1.25786
13 1U9Q 186 1.39535
14 4UBS DIF 1.52672
15 5JDA AMP 1.73611
16 2J0W ASP 1.73611
17 4CCK OGA 2.08333
18 4Y3O OGA 2.08333
19 2F2U M77 2.08333
20 3V1S 0LH 2.08333
21 1UA4 BGC 2.08333
22 1UA4 GLC 2.08333
23 6BMM OLB 2.08333
24 5O2J 2PO 2.1978
25 4P6G 2FZ 2.21239
26 6F5W KG1 2.43056
27 5OLK DTP 2.43056
28 5YJS SAL 2.43056
29 5GOO FRU 2.43056
30 2I6A 5I5 2.43056
31 3T1A 5MA 2.43056
32 2Z9I GLY ALA THR VAL 2.43056
33 2RNF UM3 2.5
34 5H9P TD2 2.53165
35 5M6N 7H9 2.54237
36 6AP8 BNY 2.60223
37 5Z3I ADE 2.64151
38 5NNA BZM 2.65152
39 5M8T 0TR 2.77778
40 3OV6 MK0 2.77778
41 5WS9 ATP 2.77778
42 4RD0 GDP 3.125
43 3HYW DCQ 3.125
44 3X01 AMP 3.125
45 4KBA 1QM 3.125
46 3QH2 3NM 3.16742
47 5TZO 7V7 3.19149
48 2Y9G LAT 3.33333
49 2Y9G LBT 3.33333
50 3NZ1 3NY 3.44828
51 4X5S AZM 3.44828
52 6E1Q CFA 3.47222
53 1HXD BTN 3.47222
54 6H8S FSZ 3.47222
55 6GSG RCO 3.47222
56 3WG3 A2G GAL NAG FUC 3.47222
57 1YKD CMP 3.47222
58 4CNO 9PY 3.57143
59 5EJL C2E 3.62903
60 2AGC DAO 3.7037
61 5FU3 BGC BGC BGC 3.77358
62 5J75 6GQ 3.78788
63 3E85 BSU 3.79747
64 5OF1 SAL 3.80952
65 5KJW 53C 3.81944
66 1XHL TNE 3.81944
67 1XL8 OCB 3.81944
68 3ZGJ RMN 3.81944
69 4QBK 3NZ 4.12371
70 5OYH T99 4.14508
71 1LSH PLD 4.16667
72 4BXF AKG 4.16667
73 1GPM AMP 4.16667
74 1I82 BGC BGC 4.2328
75 3EFS BTN 4.29185
76 1JA9 PYQ 4.37956
77 3ACL 3F1 4.51389
78 5LUN OGA 4.51389
79 4Y9D NAI 4.51389
80 5ZI9 FLC 4.61538
81 5XLY C2E 4.62633
82 3NJQ NJQ 4.66321
83 5Y4R C2E 4.86111
84 4WOE ADP 4.86111
85 3VKX T3 4.98084
86 6FMC DUE 5.06329
87 6EWZ APC 5.06329
88 1NU4 MLA 5.15464
89 5L9V OGA 5.15873
90 4Y24 TD2 5.19481
91 1SDW IYT 5.20833
92 4G17 0VN 5.20833
93 1WDA BAG 5.20833
94 3VSV XYS 5.20833
95 3ESS 18N 5.21739
96 4RT1 C2E 5.35714
97 4AVV CD 5.39216
98 2REG CHT 5.55556
99 1UKG MMA 5.55556
100 1Q8Q MAN MMA 5.55556
101 3T4L ZEA 5.55556
102 2PHF MAN MAN BMA MAN 5.55556
103 2PHR MAN MAN BMA MAN 5.55556
104 5U83 ZN8 5.66038
105 2RDE C2E 5.9761
106 43CA NPO 5.98291
107 2CM4 RCL 6
108 4COQ SAN 6.07287
109 1C5C TK4 6.07477
110 4J56 FAD 6.14035
111 2WG9 OCA 6.15385
112 5X80 SAL 6.25
113 4WCX ALA 6.25
114 2X1L MET 6.25
115 6F5U CQN 6.25
116 2IRY DGT 6.25
117 5Y86 HRM 6.59722
118 1F52 ADP 6.59722
119 3KYG 5GP 5GP 6.60793
120 1UYY BGC BGC 6.87023
121 5KWY C3S 6.88259
122 2RBK VN4 6.89655
123 5EY0 GTP 6.93431
124 3B6R ADP 6.94444
125 4EKQ NPO 6.95187
126 4F7E 0SH 7.06714
127 4YDU ADP 7.173
128 5J47 6JJ 7.25806
129 5W8X UDP 7.29167
130 5M06 ADP 7.6087
131 1U6R ADP 7.63889
132 5X7Q ACR 7.63889
133 5VNF VAL THR SER VAL VAL 7.63889
134 5V1B 8UY 7.91667
135 2CJU PHX 7.9646
136 5HX1 UMP 7.97101
137 2WQN ADP 7.98611
138 4WO4 JLS 8
139 3HUJ AGH 8.08081
140 6GNO XDI 8.14815
141 1ZDQ MSM 8.33333
142 3HQ9 OXL 8.33333
143 1O68 KIV 8.36364
144 4CCN OGA 8.57143
145 1UAY ADN 8.67769
146 5L2R MLA 8.68056
147 5C1M OLC 8.8
148 3OID TCL 8.91473
149 3JQM GTP 8.9172
150 2VL1 GLY GLY 9.375
151 6AP6 TLF 9.375
152 5DYO FLU 9.43396
153 5OCG 9R5 9.52381
154 4J7H TLO 9.72222
155 6B9R 2HE 9.72222
156 5FUI APY 9.84848
157 3P9T TCL 10.0457
158 6FA4 D1W 10.4046
159 4LOC BTN 10.4167
160 3OG9 MLT 11.0048
161 5TFZ 7BC 11.3333
162 5JVB 2PO 11.7857
163 3GD9 GLC BGC BGC BGC 12.8472
164 4K55 H6P 12.9032
165 2OJW ADP 13.1944
166 6CGN DA 14.2361
167 1I7M CG 14.9254
168 2HYQ MAN MAN 18.0328
169 2NUO BGC 18.0328
170 4MTI 2DX 19.1304
171 4CCO OGA 20
172 4IA6 EIC 20.1389
173 3KYF 5GP 5GP 26.4069
APoc FAQ
Feedback