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Receptor
PDB id Resolution Class Description Source Keywords
4JCA 2.41 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE APO FORM OF THE EVOLVED VARIANT OF COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1. NORTS TRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273 ARTIFICIAL GENE STRUCTURAL GENOMICS PSI-BIOLOGY PROTEIN STRUCTURE INITIATINORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HYDROLASE
Ref.: DESIGN OF ACTIVATED SERINE-CONTAINING CATALYTIC TRI ATOMIC-LEVEL ACCURACY. NAT.CHEM.BIOL. V. 10 386 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:202;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
RB A:201;
Invalid;
none;
submit data
85.468 Rb [Rb+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JCA 2.41 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE APO FORM OF THE EVOLVED VARIANT OF COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1. NORTS TRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273 ARTIFICIAL GENE STRUCTURAL GENOMICS PSI-BIOLOGY PROTEIN STRUCTURE INITIATINORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HYDROLASE
Ref.: DESIGN OF ACTIVATED SERINE-CONTAINING CATALYTIC TRI ATOMIC-LEVEL ACCURACY. NAT.CHEM.BIOL. V. 10 386 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 4JCA - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4JCA - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 4JCA - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JCA; Ligand: CIT; Similar sites found with APoc: 244
This union binding pocket(no: 1) in the query (biounit: 4jca.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5AZ1 NDP None
2 1P4A PCP None
3 1GZF NAD None
4 4PTZ FMN None
5 3OA2 NAD None
6 3LL5 ADP None
7 3LL5 IPE None
8 5DM1 SAH None
9 3H7R NAP 0.906344
10 3MCT SAH 1.1976
11 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 1.1976
12 2WZM NA7 1.79641
13 4WKC BIG 1.79641
14 5A04 NDP 1.79641
15 5A04 BGC 1.79641
16 4PNE SAH 1.79641
17 1G60 SAM 1.79641
18 2CVZ NDP 1.79641
19 2BIF BOG 1.79641
20 2C1Q BTN 2.38095
21 2J8Z NAP 2.39521
22 3T7S SAM 2.39521
23 2EJU SAH 2.39521
24 1FRB ZST 2.39521
25 4FZV SAM 2.39521
26 5Y0Q APC 2.39521
27 1R18 SAH 2.39521
28 5GVL GI8 2.39521
29 5GVL PLG 2.39521
30 4KOT CE3 2.46914
31 4K26 SFF 2.99401
32 5DF1 58X 2.99401
33 5DF1 NAP 2.99401
34 5JXZ ISC 2.99401
35 5JXZ ISJ 2.99401
36 2OYS FMN 2.99401
37 4C4A SAH 2.99401
38 3D2M COA 2.99401
39 5HC0 NPO 2.99401
40 5JE8 NAD 2.99401
41 1U7T TDT 2.99401
42 3CH6 NAP 3.59281
43 3CH6 311 3.59281
44 5E72 SAM 3.59281
45 1RYD NDP 3.59281
46 4IPE ANP 3.59281
47 1X1R GDP 3.59281
48 3A4T SFG 3.59281
49 6ECW SAH 3.59281
50 1H6C NDP 3.59281
51 2A0W DIH 3.59281
52 6ECU SAH 3.59281
53 1ZH8 NAP 3.59281
54 5C5H 4YB 3.59281
55 4FOU C2E 3.59281
56 2F6U CIT 3.59281
57 4M73 SAH 3.59281
58 4M73 M72 3.59281
59 2IMP NAI 4.19162
60 1HK8 DGT 4.19162
61 6ER9 NAP 4.19162
62 1ZOS MTM 4.19162
63 1MV8 NAD 4.19162
64 1MUU NAD 4.19162
65 5MLR GRQ 4.19162
66 5MLR NAP 4.19162
67 4R84 CSF 4.19162
68 4DP3 MMV 4.19162
69 4DP3 NDP 4.19162
70 5K8B PDG 4.19162
71 6C4M NAP 4.19162
72 2OQ2 A3P 4.19162
73 2DPM SAM 4.19162
74 1IK4 PGH 4.60526
75 4M0R 644 4.74934
76 4WKB TDI 4.79042
77 4PIV NDP 4.79042
78 3DR4 G4M 4.79042
79 3VC1 SAH 4.79042
80 5DX1 SFG 4.79042
81 1UDY FAD 4.79042
82 5GM1 SAH 4.79042
83 3VC1 GST 4.79042
84 5MGZ SAH 4.79042
85 2V6G NAP 4.79042
86 5OVX AY5 4.79042
87 3KYF 5GP 5GP 4.79042
88 5DNK SAH 4.79042
89 1KUV CA5 4.79042
90 1X1T NAD 4.79042
91 4M37 SAH 4.79042
92 2FNU PMP UD1 4.79042
93 3EFV NAD 4.79042
94 1TMO 2MD 4.79042
95 1C0I FAD 4.79042
96 1C0I BE2 4.79042
97 1CJW COT 4.81928
98 4E1M TQ2 4.81928
99 4E1N TQX 4.81928
100 3P2E SAH 4.88889
101 1JYQ MAZ PTR PTM ASN 5.20833
102 4YZC STU 5.38922
103 3MKH FAD 5.38922
104 5ESO TDP 5.38922
105 5ESO ISC 5.38922
106 1S7G APR 5.38922
107 1E3W NAD 5.38922
108 1H0H MGD 5.38922
109 4LY9 S6P 5.38922
110 4LY9 1YY 5.38922
111 3VEH 0GA 5.38922
112 4ONQ SFG 5.38922
113 3KRB NAP 5.38922
114 1ZEM NAD 5.38922
115 1WP4 NDP 5.38922
116 4MUV PCG 5.6338
117 1KZL CRM 5.76923
118 4YQE PLQ 5.98802
119 4YQE FMN 5.98802
120 4BMX ADE 5.98802
121 4NS3 NAD 5.98802
122 4FFS BIG 5.98802
123 3G89 SAM 5.98802
124 1PJS NAD 5.98802
125 2CDU ADP 5.98802
126 1D4O NAP 5.98802
127 4EIL NDP 5.98802
128 2PI8 NAG NAG NAG NAG NAG NAG 5.98802
129 3UYW TAU 5.98802
130 2F1K NAP 5.98802
131 4YSW FAD 5.98802
132 4YSW NAI 5.98802
133 1KOR SIN 6
134 1KOR ARG 6
135 5U5G 7VD 6.1017
136 5U5G NAP 6.1017
137 3SMA ACO 6.29371
138 2Y5D NAP 6.58683
139 2WE5 ADP 6.58683
140 4OE4 NAD 6.58683
141 4EI7 GDP 6.58683
142 3DLG GWE 6.58683
143 1D4D FAD 6.58683
144 5Y8L NAD 6.58683
145 2IVF MGD 6.58683
146 1OFD AKG 6.58683
147 5ULP KB1 6.58683
148 2HNK SAH 6.58683
149 4UME KDO 7.18563
150 2E7Z MGD 7.18563
151 1UKW FAD 7.18563
152 3WG6 NDP 7.18563
153 6B2M COA 7.18563
154 1PN4 HDC 7.18563
155 4N02 FNR 7.18563
156 4G2R H1L 7.18563
157 4JB1 FAD 7.18563
158 4JB1 NAP 7.18563
159 2ZSH GA3 7.27273
160 5WP4 SAH 7.78443
161 3GFS FMN 7.78443
162 5WP5 SAH 7.78443
163 3BL6 FMC 7.78443
164 4I8P NAD 7.78443
165 4L2I FAD 7.78443
166 4BJ8 BTN 7.93651
167 2FLI DX5 8.18182
168 6F5Z SAH 8.19672
169 1I1N SAH 8.38323
170 5FUB SAH 8.38323
171 2FT0 ACO 8.38323
172 1OBB NAD 8.38323
173 2UZ2 BTN 8.46154
174 4RVU NDP 8.98204
175 4D7E FAD 8.98204
176 6EL3 NAP 8.98204
177 1K27 MTM 8.98204
178 1PGP 6PG 8.98204
179 3CV7 NAP 8.98204
180 3CV7 C2U 8.98204
181 1NV8 SAM 8.98204
182 1NV8 MEQ 8.98204
183 4LTN FMN 8.98204
184 4LTN NAI 8.98204
185 1LVL NAD 8.98204
186 2NXE SAM 8.98204
187 2DM6 NAP 9.58084
188 2DM6 IMN 9.58084
189 1WDK NAD 9.58084
190 4YBN FAD 9.58084
191 1R37 NAD 9.58084
192 3VHH VHH 9.7561
193 1VBJ NAP 10.1796
194 2GCN GDP 10.1796
195 1JG3 ADN 10.1796
196 4JWJ SAH 10.1796
197 3B4Y F42 10.7784
198 1HYH NAD 10.7784
199 3CGB FAD 10.7784
200 2ZB4 5OP 10.7784
201 2ZB4 NAP 10.7784
202 4IZY 1J2 10.7784
203 4R81 FMN 10.7784
204 5T2Y 753 11.3772
205 1YBH FAD 11.3772
206 2NX1 PEP 11.3772
207 2NX1 RP5 11.3772
208 4EA7 JB2 11.3772
209 4EA7 COA 11.3772
210 4QTB 38Z 11.3772
211 3G2O SAM 11.3772
212 3GF4 FAD 11.3772
213 1PVN MZP 11.976
214 1XG5 NAP 11.976
215 4D81 ADP 11.976
216 5J60 FAD 12.5749
217 1YKJ PHB 12.5749
218 1UAY ADN 12.5749
219 4CQM NAP 13.1737
220 6AYR BIG 13.7725
221 3GC8 B45 14.3713
222 3BS8 PMP 14.3713
223 4N8I COA 14.9701
224 3O3R NAP 15.5689
225 5YSS NAD 15.5689
226 3IWJ NAD 16.1677
227 1KQF MGD 16.1677
228 3GFB NAD 16.1677
229 4I9B NAD 16.7665
230 3JYN NDP 16.7665
231 2ZXI FAD 16.7665
232 1F9A ATP 16.7665
233 4LH0 GLV 17.3653
234 3CV6 NAP 17.9641
235 3CV6 HXS 17.9641
236 1NM5 NAP 21.5569
237 1NM5 NAD 21.5569
238 2OOR TXP 21.5569
239 3WBF API 21.5569
240 3WBF NAP 21.5569
241 4OBW SAM 22.1557
242 2QWO ADP 23.913
243 2E5V FAD 23.9521
244 1PNO NAP 28.7425
Pocket No.: 2; Query (leader) PDB : 4JCA; Ligand: CIT; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 4jca.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 1YB5 NAP 4.19162
2 1OFD FMN 6.58683
3 4B2D FBP 7.78443
Pocket No.: 3; Query (leader) PDB : 4JCA; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4jca.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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