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Receptor
PDB id Resolution Class Description Source Keywords
1NX4 2.4 Å EC: 7.-.-.- THE CRYSTAL STRUCTURE OF CARBAPENEM SYNTHASE (CARC) PECTOBACTERIUM CAROTOVORUM JELLY ROLL UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF CARBAPENEM SYNTHASE (CARC). J.BIOL.CHEM. V. 278 20843 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:280;
B:281;
C:282;
Valid;
Valid;
Valid;
none;
none;
none;
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146.098 C5 H6 O5 C(CC(...
FE A:300;
B:300;
C:300;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NX4 2.4 Å EC: 7.-.-.- THE CRYSTAL STRUCTURE OF CARBAPENEM SYNTHASE (CARC) PECTOBACTERIUM CAROTOVORUM JELLY ROLL UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF CARBAPENEM SYNTHASE (CARC). J.BIOL.CHEM. V. 278 20843 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 1NX4 - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 1NX4 - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 1NX4 - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NX4; Ligand: AKG; Similar sites found with APoc: 225
This union binding pocket(no: 1) in the query (biounit: 1nx4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZM4 9FU 1.4652
2 5ZM4 AKG 1.4652
3 1C1X HFA 1.4652
4 1BW9 PPY 1.4652
5 4OMJ 2TX 1.4652
6 5I0U DCY 1.5
7 2JIG PD2 1.78571
8 5F3I 5UJ 1.8315
9 4D5B ACX 1.8315
10 5KR7 6X9 1.8315
11 5YBN AKG 2.1978
12 1GQG DCD 2.1978
13 5FP3 3JI 2.1978
14 5YW0 SIN 2.1978
15 6F6D AKG 2.1978
16 5JKG 6LF 2.1978
17 6BXI ANP 2.1978
18 2PVF ACP 2.1978
19 4XCB HY0 2.29885
20 4XCB AKG 2.29885
21 6F4T OGA 2.35294
22 3MPB FRU 2.43902
23 4RFR RHN 2.46305
24 6BYM HC3 2.46305
25 4NAO AKG 2.5641
26 5IVE 6E8 2.5641
27 5EO8 TFU 2.5641
28 6BFN DL1 2.5641
29 4H3Q ANP 2.5641
30 1XLI GLT 2.5641
31 2B9J ADP 2.5641
32 4H6B 10X 2.5641
33 5FP4 YC8 2.5641
34 5XEG AKG 2.5974
35 4ITU NAI 2.60223
36 4J25 OGA 2.62009
37 3QP6 HL6 2.64151
38 1DQE BOM 2.91971
39 1GP6 QUE 2.9304
40 1GP6 DH2 2.9304
41 1GP6 SIN 2.9304
42 2XK9 XK9 2.9304
43 6EOZ AKG 2.9304
44 6EOZ 58K 2.9304
45 5YU3 PRO 2.9304
46 5YU3 NAD 2.9304
47 3SAO NKN 3.125
48 2E3N 6CM 3.13725
49 5HV0 AKG 3.22581
50 5H9Q TD2 3.22581
51 3H7J PPY 3.29218
52 1UNB AKG 3.2967
53 1UNB PN1 3.2967
54 3KV4 OGA 3.2967
55 1H2M OGA 3.2967
56 4B7E OGA 3.2967
57 2WA4 069 3.2967
58 1H2K OGA 3.2967
59 3P3N AKG 3.2967
60 5IQT AKG 3.2967
61 5IQT 6CU 3.2967
62 2Y0I AKG 3.2967
63 2XUM OGA 3.2967
64 3PUR 2HG 3.2967
65 5JWP AKG 3.2967
66 4UF0 MMK 3.2967
67 6EXF LYS 3.2967
68 3N9Q OGA 3.2967
69 3N9O OGA 3.2967
70 3N9P OGA 3.2967
71 1QD1 FON 3.2967
72 4DQ2 BTX 3.2967
73 4IE6 UN9 3.43434
74 3ZW2 GLA NAG GAL FUC 3.44828
75 3KV8 FAH 3.59712
76 1ODM ASV 3.663
77 4Y3O OGA 3.663
78 4CCN OGA 3.663
79 4CCK OGA 3.663
80 4CCO OGA 3.663
81 2RIO ADP 3.663
82 4LIT AKG 3.663
83 3GJB AKG 3.663
84 2QUN FUD 3.663
85 1EWF PC1 3.663
86 1OLM VTQ 3.663
87 3OPT AKG 3.663
88 4JR7 GNP 3.663
89 1Y0G 8PP 3.66492
90 5FLJ QUE 3.76344
91 3QP8 HL0 3.80435
92 1QIN GIP 3.82514
93 3A6T 8OG 3.87597
94 6FXR AKG 4.0293
95 3AVR OGA 4.0293
96 6FUL E7Z 4.0293
97 3MJY IJZ 4.0293
98 3MJY FMN 4.0293
99 1ZHX HC3 4.0293
100 3WW2 LPK 4.0293
101 3WW2 SF6 4.0293
102 4H4D 10E 4.0293
103 1ZOA 140 4.0293
104 4WVW SLT 4.16667
105 4Q0P 0MK 4.23077
106 4M26 ZZU 4.3956
107 4M26 SIN 4.3956
108 4M26 AKG 4.3956
109 5YBL AKG 4.3956
110 2A1X AKG 4.3956
111 4GCZ FMN 4.3956
112 3DG6 MUC 4.3956
113 5KOD IAC 4.3956
114 5N0L ILE 4.40252
115 5TFZ 7BC 4.66667
116 4BX7 B4F 4.6875
117 2OG7 SIN 4.7619
118 4P7X YCP 4.7619
119 4P7X AKG 4.7619
120 5OX6 A1Z 4.7619
121 5L9B AKG 4.7619
122 5L9V OGA 4.7619
123 5LXT ACP 4.7619
124 5EYP GDP 4.7619
125 3SLS ANP 4.7619
126 5C5T AKG 4.82456
127 3HQR OGA 4.87805
128 2WBP SIN 5.12821
129 2WBP ZZU 5.12821
130 1DRY AAG 5.12821
131 1DRY AKG 5.12821
132 5O9W AKG 5.12821
133 3C3N FMN 5.12821
134 2RDQ AKG 5.12821
135 5YF9 NIO 5.12821
136 4KS7 X4Z 5.12821
137 4UX9 ANP 5.12821
138 3MTX PGT 5.29801
139 6BU0 IHP 5.34351
140 5LUN OGA 5.49451
141 5LUN ARG 5.49451
142 1F5N GNP 5.49451
143 3QP4 HL0 5.49451
144 4D52 GIV 5.49451
145 1LGT BP3 5.49451
146 4D4U FUC NDG GAL FUC 5.49451
147 4JZR 4JR 5.55556
148 3NNF AKG 5.86081
149 4BXF AKG 5.86081
150 4EWN 0VR 5.86081
151 4QC6 KAN 6.14525
152 2HKA C3S 6.15385
153 6F6J CUW 6.22711
154 6F6J SIN 6.22711
155 3KV5 OGA 6.22711
156 5A3T MMK 6.22711
157 5UKL SIX 6.22711
158 1H74 ILE 6.22711
159 2D6M LBT 6.28931
160 2QZT PLM 6.30631
161 4QXB OGA 6.59341
162 5O0J GLC 6.59341
163 4AG8 AXI 6.59341
164 5UIU 8CG 6.81115
165 4ER2 IVA VAL VAL STA ALA STA 6.95971
166 1OVD FMN 6.95971
167 1OVD ORO 6.95971
168 4R3U 3KK 6.95971
169 4R3U 3HC 6.95971
170 5U9J GER 7.10059
171 5M0T AKG 7.32601
172 5UQD AKG 7.32601
173 5MW8 ATP 7.32601
174 4CNO 9PY 7.53968
175 2PR5 FMN 7.57576
176 5DJT FMN 7.58621
177 3QRC SCR 7.64331
178 5T8O 76Z 7.69231
179 4IDT T28 7.69231
180 5EH0 5NW 7.75194
181 1OIJ AKG 8.42491
182 1OIK C26 8.42491
183 1OIK AKG 8.42491
184 2RHQ GAX 8.42491
185 1EE0 CAA 8.42491
186 5EPA AKG 8.79121
187 5YIC 8VO 8.79121
188 1OS7 TAU 9.15751
189 1OS7 AKG 9.15751
190 5WYZ 7VF 9.15751
191 5DQ8 FLF 9.16667
192 1QY1 PRZ 9.1954
193 2IUW AKG 9.2437
194 5C3R HMU 9.52381
195 5C3R AKG 9.52381
196 5JZJ AN2 9.52381
197 5V1B 8UY 9.58333
198 5NLD LBT 10.0719
199 5A65 TPP 10.1382
200 5XFV FMN 10.2564
201 4BG1 OGA 10.6227
202 4BG1 IVL 10.6227
203 2ARC ARA 10.9756
204 1YKD CMP 10.989
205 4OCT AKG 11.7117
206 3PUA OGA 12.0879
207 4NPL AKG 12.4
208 4J8T DOG 12.4088
209 4AF0 IMP 12.4542
210 4B2Z P5S 12.8205
211 3GQI ACP 12.8319
212 2XN5 FUN 13.5531
213 2XN3 ID8 13.5531
214 4B0T ADP 14.2857
215 4ZXA H8N 14.2857
216 4QDF 30Q 14.652
217 5I8T LAC 15.0838
218 4YHQ G10 15.1515
219 3KFF ZBT 15.4321
220 3KFF XBT 15.4321
221 4XAC AKG 15.4762
222 4WN5 MVC 19.1304
223 5LXM ADP 21.0526
224 6CZI 38E 24.1071
225 1VPM COA 24.2604
Pocket No.: 2; Query (leader) PDB : 1NX4; Ligand: AKG; 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: 1nx4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NX4; Ligand: AKG; Similar sites found with APoc: 54
This union binding pocket(no: 3) in the query (biounit: 1nx4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2CM4 RCL None
2 6H8P OGA 1.8315
3 5LY2 OGA 1.8315
4 2P5B OGA 1.8315
5 5FWE OGA 1.8315
6 2Q8E OGA 1.8315
7 2OS2 OGA 1.8315
8 2YBP 2HG 1.8315
9 5FWJ MMK 1.8315
10 4XDA RIB 2.1978
11 4XDA ADP 2.1978
12 3VPB ADP 2.1978
13 3VPC ADP 2.1978
14 2B9H ADP 2.5641
15 1PVN MZP 2.5641
16 4IGQ OGA 2.5641
17 2YG2 S1P 2.90698
18 2YG2 FLC 2.90698
19 2BYC FMN 2.91971
20 4W6Z ETF 2.9304
21 4WZH FMN 3.17003
22 4MP8 NAD 3.2967
23 4MP8 MLI 3.2967
24 1LBT T80 3.663
25 1XIM XYL 3.663
26 5IXH OTP 3.72671
27 2CJF RP4 3.82166
28 2OVD DAO 3.84615
29 4K33 ACP 4.0293
30 3SCH TB6 4.0404
31 1QAN SAH 4.09836
32 1EP2 ORO 4.5977
33 4WRI OKA 4.6875
34 2F01 BTQ 4.72441
35 2F01 BTN 4.72441
36 2DIO EOD 4.78723
37 4RYV ZEA 5.16129
38 4YRD 3IT 5.49451
39 4D52 GXL 5.49451
40 2RJH DCS 5.86081
41 4C5N ACP 6.22711
42 3NEM AMO 6.22711
43 1KAH HIS 6.22711
44 4XIZ LPP 6.47059
45 5JAX 6J7 8.88889
46 3STK PLM 9.09091
47 5CFQ 1SY 9.09091
48 3L9R L9Q 9.15751
49 1Y9Q MED 10.4167
50 5XDT ZI7 10.989
51 5TBM 79A 13.0435
52 5SVV FMN 13.8686
53 5NVX 4YY 14.433
54 2HFN FMN 15.0327
Pocket No.: 4; Query (leader) PDB : 1NX4; Ligand: AKG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1nx4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NX4; Ligand: AKG; Similar sites found with APoc: 32
This union binding pocket(no: 5) in the query (biounit: 1nx4.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4BCS BTN None
2 4CSD MFU 1.10294
3 2WKQ FMN 1.4652
4 3ORK AGS 1.4652
5 5DRB 5FJ 1.8315
6 4AOA IK2 1.8315
7 3LCV SAM 2.1978
8 6B9T 2HE 2.1978
9 6F7X MFU 2.22222
10 1KJ1 MAN 2.75229
11 6GIN IR2 3.2967
12 5HA0 LTD 3.84615
13 4WHZ 3NL 4.0293
14 3MKN DNB 4.0293
15 1ZZ7 S0H 4.0404
16 5BV6 35G 4.60526
17 3I8T LBT 4.87805
18 4D4U FUC 5.49451
19 4WVO 3UZ 5.52486
20 2WPU KYT 5.66038
21 2C6Q NDP 6.22711
22 3T50 FMN 6.25
23 3BXO UPP 6.27615
24 3CF6 SP1 6.58683
25 2GJ5 VD3 6.79012
26 5ICK FEZ 6.9869
27 2B5W NAP 8.05861
28 5EFW FMN 8.33333
29 6B9R 2HE 8.42491
30 2Q7D ANP 9.15751
31 1Q8Y ADP 10.2564
32 5KO1 6UY 10.2564
Pocket No.: 6; Query (leader) PDB : 1NX4; Ligand: AKG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1nx4.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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