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Receptor
PDB id Resolution Class Description Source Keywords
4QM9 2.3 Å EC: 1.13.11.20 CRYSTAL STRUCTURE OF A PUTATIVE CYSTEINE DIOXYGNASE FROM BAC SUBTILIS WITH CYS-BOUND BACILLUS SUBTILIS SUBSP. SUBTILIS OXIDOREDUCTASE CUPIN FOLD CATALYZES OXIDATION OF CYSTEINE CYSTEINE SULFINATE
Ref.: STRUCTURES OF ARG- AND GLN-TYPE BACTERIAL CYSTEINE DIOXYGENASE HOMOLOGS. PROTEIN SCI. V. 24 154 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CYS A:202;
B:202;
Valid;
Valid;
none;
none;
submit data
121.158 C3 H7 N O2 S C([C@...
FE B:201;
A:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QM9 2.3 Å EC: 1.13.11.20 CRYSTAL STRUCTURE OF A PUTATIVE CYSTEINE DIOXYGNASE FROM BAC SUBTILIS WITH CYS-BOUND BACILLUS SUBTILIS SUBSP. SUBTILIS OXIDOREDUCTASE CUPIN FOLD CATALYZES OXIDATION OF CYSTEINE CYSTEINE SULFINATE
Ref.: STRUCTURES OF ARG- AND GLN-TYPE BACTERIAL CYSTEINE DIOXYGENASE HOMOLOGS. PROTEIN SCI. V. 24 154 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4QM9 - CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4QM9 - CYS C3 H7 N O2 S C([C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4QM9 - CYS C3 H7 N O2 S C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CYS; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS 1 1
2 DCY 1 1
3 DSN 0.65 0.84
4 SER 0.65 0.84
5 HCS 0.608696 0.916667
6 2RA 0.571429 0.807692
7 ABA 0.571429 0.75
8 DBB 0.571429 0.75
9 C2N 0.545455 0.791667
10 ASP 0.521739 0.703704
11 DAS 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 DAB 0.5 0.777778
15 HSE 0.5 0.75
16 LEU 0.48 0.692308
17 AS2 0.48 0.692308
18 API 0.48 0.62069
19 NVA 0.48 0.666667
20 CSO 0.48 0.677419
21 HL5 0.448276 0.740741
22 GLU 0.444444 0.642857
23 DGL 0.444444 0.642857
24 GGL 0.444444 0.642857
25 ORN 0.428571 0.740741
26 ALA 0.428571 0.608696
27 DAL 0.428571 0.608696
28 NLE 0.413793 0.62069
29 3GC 0.405405 0.647059
30 UN1 0.4 0.62069
31 MED 0.4 0.666667
32 DLY 0.4 0.714286
33 MET 0.4 0.666667
34 11C 0.4 0.62069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QM9; Ligand: CYS; Similar sites found with APoc: 215
This union binding pocket(no: 1) in the query (biounit: 4qm9.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4DOL PLM None
2 6CZI 38E None
3 3E85 BSU None
4 2AMT GPP None
5 1OGX EQU None
6 4YHQ G10 None
7 3S43 478 None
8 3SAO NKN None
9 1SLT NDG GAL None
10 2BYC FMN None
11 4ZU5 THM 1.38889
12 1N83 CLR 1.7341
13 2VEG PMM 1.7341
14 3MPB FRU 2.31214
15 1UNB AKG 2.31214
16 1UNB PN1 2.31214
17 5OX6 A1Z 2.31214
18 4MLO PAM 2.31214
19 5IVE 6E8 2.31214
20 3W21 AKG 2.31214
21 3HQR OGA 2.31214
22 5L9V OGA 2.31214
23 4WUP 3UF 2.31214
24 4JZR 4JR 2.31214
25 5L9B AKG 2.31214
26 5EPA AKG 2.31214
27 1AV5 AP2 2.38095
28 2I8T GDD 2.39521
29 4ZU4 4TG 2.7027
30 2RJH DCS 2.89017
31 3DAK ANP 2.89017
32 4RPO T6C 2.89017
33 2XUM OGA 3.46821
34 4YRD 3IT 3.46821
35 1GP6 QUE 3.46821
36 1GP6 DH2 3.46821
37 1GP6 SIN 3.46821
38 4IVN BMX 3.46821
39 5C3R AKG 3.46821
40 5C3R HMU 3.46821
41 3OPT AKG 3.46821
42 1OS7 AKG 3.46821
43 1OS7 TAU 3.46821
44 2RDQ AKG 3.46821
45 6H8P OGA 3.46821
46 5LY2 OGA 3.46821
47 3L0E G58 3.46821
48 5CJF 520 3.46821
49 5FWE OGA 3.46821
50 1UHK CZN 3.46821
51 2OS2 OGA 3.46821
52 5GLT BGC GAL NAG GAL 3.46821
53 2C29 NAP 3.46821
54 3WLE NAD 3.46821
55 2YBP 2HG 3.46821
56 4XCB HY0 3.46821
57 3WW2 SF6 3.90625
58 3WW2 LPK 3.90625
59 4Q0P 0MK 4.04624
60 5IQT 6CU 4.04624
61 5IQT AKG 4.04624
62 5FAG PPI 4.04624
63 4RFR RHN 4.04624
64 4LUT DCS 4.04624
65 6HTO MET 4.04624
66 6HTO 5AD 4.04624
67 2GQR ADP 4.04624
68 3L9R L9Q 4.08163
69 5NLD LBT 4.31655
70 3WUD GLC GAL 4.41176
71 1A78 TDG 4.47761
72 5D48 L96 4.60526
73 4B7E OGA 4.62428
74 1H2K OGA 4.62428
75 5JWP AKG 4.62428
76 1H2M OGA 4.62428
77 2Y0I AKG 4.62428
78 3P3N AKG 4.62428
79 5HV0 AKG 4.62428
80 2WA4 069 4.62428
81 2JIG PD2 4.62428
82 6FUL E7Z 4.62428
83 5FP4 YC8 4.62428
84 4XAC AKG 4.62428
85 4WW8 VD9 4.62428
86 5FUW THM 4.62428
87 5NCJ SIN 4.62428
88 4H6B 10X 4.62428
89 4H6B 10Y 4.62428
90 2Y88 2ER 4.62428
91 2VPQ ANP 4.62428
92 3B1Q NOS 4.62428
93 2R40 EPH 4.62428
94 2YG2 S1P 4.65116
95 2YG2 FLC 4.65116
96 4WVW SLT 4.86111
97 4IGQ THR M3L GLN 5.20231
98 5JSP DQY 5.20231
99 5FLJ QUE 5.20231
100 1J3R 6PG 5.20231
101 4IGQ OGA 5.20231
102 5E2N V14 5.20231
103 1P7L MET 5.20231
104 5NI5 8YB 5.20231
105 1VFS DCS 5.20231
106 2Y6O 1N1 5.20231
107 6B9R 2HE 5.20231
108 4IAE 1DX 5.20231
109 5FPX GLY SER SER HIS HIS HIS HIS HIS 5.30973
110 4Y0X ADP 5.33333
111 1Y9Q MED 5.72917
112 5HA0 LTD 5.76923
113 6FXR AKG 5.78035
114 4IE6 UN9 5.78035
115 6EOZ 58K 5.78035
116 6EOZ AKG 5.78035
117 4H03 ATP 5.78035
118 4H03 LAR 5.78035
119 5I8T LAC 5.78035
120 3GJB AKG 5.78035
121 5LXT ACP 5.78035
122 3ZDS OMD 5.78035
123 4PAB THG 5.78035
124 4WN5 MVC 6.08696
125 1QY1 PRZ 6.32184
126 6F4T OGA 6.35838
127 3KV5 OGA 6.35838
128 3N9Q OGA 6.35838
129 3N9O OGA 6.35838
130 3N9P OGA 6.35838
131 3PUR 2HG 6.35838
132 5Y4K AKR 6.35838
133 5ZM4 AKG 6.35838
134 1PK8 ATP 6.35838
135 5ZM4 9FU 6.35838
136 3O9L LPN 6.35838
137 3L24 GOA 6.35838
138 5B2E MQG 6.35838
139 6B9T 2HE 6.35838
140 5M06 ADP 6.35838
141 2FVK DUC 6.35838
142 5OO5 UUA 6.45161
143 2IUW AKG 6.93642
144 5LUN OGA 6.93642
145 5LUN ARG 6.93642
146 5F3I 5UJ 6.93642
147 2QF7 AGS 6.93642
148 5I7S E9P 6.93642
149 5I7S NAD 6.93642
150 1GQG DCD 6.93642
151 5FI4 5XV 6.93642
152 2Q8E OGA 6.93642
153 2A1X AKG 6.93642
154 2P5B OGA 6.93642
155 4M26 ZZU 6.93642
156 4M26 SIN 6.93642
157 1LRH NLA 7.36196
158 4UF0 MMK 7.51445
159 2WSA 646 7.51445
160 2WSA MYA 7.51445
161 6FE1 V14 8.09249
162 5H2D ERG 8.09249
163 1NIU DCS 8.09249
164 1ODM ASV 8.67052
165 5C5T AKG 8.67052
166 5V1B 8UY 8.67052
167 4HSJ 6PC 8.67052
168 3NNF AKG 8.67052
169 3PUA OGA 9.24856
170 4OCT AKG 9.24856
171 5KR7 6X9 9.24856
172 4A4X JUP 9.82659
173 1IR2 CAP 10
174 1QG6 NAD 10.3448
175 1QG6 TCL 10.3448
176 5FP3 3JI 10.4046
177 4QXB OGA 10.4046
178 6F6D AKG 10.4046
179 5VZ0 ADP 10.4046
180 3VPB ADP 10.7143
181 2GJ3 FAD 10.8333
182 5NW7 9C2 10.9827
183 5XEG AKG 10.9827
184 2V63 CAP 11.4286
185 5YBN AKG 11.5607
186 3SCH TB6 11.5607
187 4OJ8 AKG 11.5607
188 4OJ8 2TQ 11.5607
189 2WBP ZZU 11.5607
190 2WBP SIN 11.5607
191 1M3U KPL 11.5607
192 6EXF LYS 11.5607
193 4NPL AKG 12.1387
194 1ZZ7 S0H 12.1387
195 4J25 OGA 12.6638
196 5TFZ 7BC 12.6667
197 3KV4 OGA 12.7168
198 5A3T MMK 13.2948
199 1DMY AZM 13.2948
200 1E6E FAD 13.2948
201 4P7X YCP 13.8728
202 4P7X AKG 13.8728
203 5FWJ MMK 13.8728
204 2GC0 PAN 14.8936
205 5O9W AKG 15.0289
206 4QCK ASD 15.6069
207 5UQD AKG 16.185
208 2ET1 GLV 16.763
209 1BAI 0Q4 18.5484
210 4FC7 NAP 19.0751
211 4FC7 COA 19.0751
212 3NKT 1HN 19.6532
213 3AVR OGA 22.7273
214 3H7J PPY 23.1214
215 5K2M ADP 32.0755
Pocket No.: 2; Query (leader) PDB : 4QM9; Ligand: CYS; Similar sites found with APoc: 141
This union binding pocket(no: 2) in the query (biounit: 4qm9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5ML3 DL3 None
2 5HZ9 5M8 None
3 4M8X KGQ None
4 1N5S ADL None
5 4AZP A9M None
6 1Y0G 8PP None
7 5IXH OTP None
8 2Z77 HE7 None
9 5N0L ILE None
10 3FXU TSU 1.15607
11 3N0Y APC 1.15607
12 2X32 OTP 1.7341
13 4FE2 AIR 1.7341
14 5X2Z 3LM 1.7341
15 2VD9 EPC 1.7341
16 1ERB ETR 1.7341
17 1FDQ HXA 2.29008
18 2HKA C3S 2.30769
19 6D61 4AA 2.31214
20 4RKC PMP 2.31214
21 5YW0 SIN 2.31214
22 3WBG 2AN 2.61438
23 1QFT HSM 2.89017
24 6F68 4EU 2.89017
25 3G6K FAD 2.89017
26 4K38 SAM 2.89017
27 4K37 SAM 2.89017
28 5X8I SQZ 2.89017
29 1OW4 2AN 3.10078
30 4OPC FDA 3.46821
31 5DRB 5FJ 3.46821
32 4V24 GYR 3.46821
33 3HQ9 OXL 3.46821
34 3VPC ADP 3.46821
35 1HG4 LPP 3.46821
36 2IXC TRH 3.46821
37 4MNS 2AX 3.77358
38 1MDC PLM 3.78788
39 5TPV TYD 3.92157
40 6FL8 TIY 4.04624
41 6FL8 ADP 4.04624
42 2GQS ADP 4.04624
43 3RFA SAM 4.04624
44 2GQS C2R 4.04624
45 1LOR BMP 4.04624
46 3UDZ ADP 4.04624
47 2E3N 6CM 4.04624
48 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 4.04624
49 5C03 AGS 4.04624
50 5NDF UDP 4.04624
51 3B99 U51 4.04624
52 1OBD ATP 4.04624
53 6EJ2 B7E 4.04624
54 5MW8 ATP 4.04624
55 2QM9 TDZ 4.51613
56 4LIT AKG 4.62428
57 3RGA LSB 4.62428
58 1DMH MCT 4.62428
59 5ZCT ANP 4.62428
60 3ETH ATP 4.62428
61 5NCJ HL5 4.62428
62 3AMN CBK 4.62428
63 3AMN CBI 4.62428
64 1DRY AAG 4.62428
65 1DRY AKG 4.62428
66 1KQR MNA 4.62428
67 2Y3S TIR 4.62428
68 1OIJ AKG 4.62428
69 2P3I MNA 4.96894
70 3HX3 RET 5.20231
71 2JDR L20 5.20231
72 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 5.20231
73 5MY8 RXZ 5.20231
74 5LXB 7A9 5.20231
75 2ART LPA AMP 5.20231
76 2GWH PCI 5.20231
77 4WPF 3SN 5.20231
78 3V4S ADP 5.20231
79 2CM4 RCL 5.33333
80 2NNQ T4B 5.34351
81 4GYI ADP 5.78035
82 3VPD ANP 5.78035
83 5Z46 8XL 5.78035
84 2IGA XX3 5.78035
85 1YKD CMP 5.78035
86 2IGA XX2 5.78035
87 5UR6 8KM 5.78035
88 4WW7 AMP 5.78035
89 1B8O IMH 5.78035
90 5GP0 GPP 6.04027
91 1TT8 PHB 6.09756
92 2YNE NHW 6.25
93 2YNE YNE 6.25
94 1E8G FAD 6.35838
95 1ZTH ADP 6.35838
96 4LRJ ANP 6.50888
97 4OMJ 2TX 6.93642
98 6CQF F97 6.93642
99 4NJH 2K8 6.93642
100 1OLM VTQ 6.93642
101 4NJH SAM 6.93642
102 1T27 PCW 7.38007
103 1XE7 GUN 7.51445
104 3AI7 TPP 7.51445
105 1ZHX HC3 7.51445
106 4S28 SAH 7.51445
107 4S28 AIR 7.51445
108 5A4W QCT 8.09249
109 6AC9 ANP 8.09249
110 5CXI 5TW 8.09249
111 4JNJ BTN 8.09249
112 2XXP DSL 8.67052
113 2PYW ADP 8.67052
114 1DZK PRZ 8.9172
115 1A8R GTP 9.04977
116 4I4B NAD 9.24856
117 3JRS A8S 9.24856
118 3K5I AIR 9.24856
119 3K5I ADP 9.24856
120 1QNR MAB 9.24856
121 4CCK OGA 9.82659
122 5AE9 OKO 10.4046
123 3PQB VGP 10.4046
124 6BU0 IHP 10.687
125 3BRN SRO 10.828
126 3E2M E2M 11.5607
127 5UR1 YY9 11.5607
128 3EPO MP5 11.5607
129 4TWL ASC 12.1387
130 1C5C TK4 12.1387
131 2E56 MYR 12.5
132 2PUL ACP 12.7168
133 3WVR AMP 12.7168
134 3VQ2 LP4 LP5 MYR DAO 13.1944
135 3NX2 FER 13.6905
136 4BJ8 BTN 15.0794
137 4Q5H ANP 15.5172
138 5UWA 8ND 15.6069
139 3SXS PP2 15.6069
140 1TQP ATP 16.185
141 5FQ0 FLC 31.5789
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