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: 33
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 DAS 0.521739 0.703704
11 ASP 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 HSE 0.5 0.75
15 DAB 0.5 0.777778
16 API 0.48 0.62069
17 AS2 0.48 0.692308
18 LEU 0.48 0.692308
19 CSO 0.48 0.677419
20 NVA 0.48 0.666667
21 GLU 0.444444 0.642857
22 DGL 0.444444 0.642857
23 GGL 0.444444 0.642857
24 DAL 0.428571 0.608696
25 ALA 0.428571 0.608696
26 ORN 0.428571 0.740741
27 NLE 0.413793 0.62069
28 3GC 0.405405 0.647059
29 DLY 0.4 0.714286
30 MED 0.4 0.666667
31 UN1 0.4 0.62069
32 11C 0.4 0.62069
33 MET 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QM9; Ligand: CYS; Similar sites found: 125
This union binding pocket(no: 1) in the query (biounit: 4qm9.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AMT GPP 0.01685 0.41997 None
2 3S43 478 0.02357 0.41304 None
3 3SAO NKN 0.01423 0.40586 None
4 1SLT NDG GAL 0.002818 0.4043 None
5 4ZU5 THM 0.004338 0.43598 1.38889
6 1N83 CLR 0.01899 0.41559 1.7341
7 2VEG PMM 0.01428 0.4013 1.7341
8 4MLO PAM 0.0007489 0.47587 2.31214
9 5IVE 6E8 0.00225 0.47248 2.31214
10 3W21 AKG 0.0003083 0.45719 2.31214
11 3MPB FRU 0.0000502 0.44606 2.31214
12 5EPA AKG 0.002937 0.43249 2.31214
13 4ZU4 4TG 0.006594 0.4241 2.7027
14 2RJH DCS 0.006964 0.42057 2.89017
15 2XUM OGA 0.000008909 0.55062 3.46821
16 4YRD 3IT 0.00002343 0.53977 3.46821
17 1GP6 DH2 0.001765 0.46737 3.46821
18 1GP6 SIN 0.001765 0.46737 3.46821
19 1GP6 QUE 0.00189 0.46737 3.46821
20 5LY2 OGA 0.004137 0.42133 3.46821
21 3L0E G58 0.01736 0.42105 3.46821
22 5FWE OGA 0.005065 0.41652 3.46821
23 3OPT AKG 0.003425 0.41621 3.46821
24 4BG1 IVL 0.01803 0.41468 3.46821
25 4XCB HY0 0.02572 0.40997 3.46821
26 2OS2 OGA 0.007539 0.40941 3.46821
27 2YBP 2HG 0.009208 0.405 3.46821
28 5FAG PPI 0.004896 0.43306 4.04624
29 4LUT DCS 0.005594 0.42915 4.04624
30 4RFR RHN 0.007623 0.42828 4.04624
31 2GQR ADP 0.009814 0.41888 4.04624
32 4BXF AKG 0.009768 0.40387 4.04624
33 3WUD GLC GAL 0.0204 0.40405 4.41176
34 1A78 TDG 0.002933 0.40332 4.47761
35 5D48 L96 0.03433 0.40164 4.60526
36 1H2K OGA 0.00000756 0.55497 4.62428
37 4B7E OGA 0.000004724 0.54796 4.62428
38 1H2M OGA 0.00001012 0.54738 4.62428
39 3P3N AKG 0.00001634 0.53655 4.62428
40 5HV0 AKG 0.00005796 0.53432 4.62428
41 2Y0I AKG 0.00001227 0.52806 4.62428
42 2JIG PD2 0.0001587 0.4992 4.62428
43 3AVS OGA 0.0004199 0.47967 4.62428
44 4XAC AKG 0.001071 0.45072 4.62428
45 2WA4 069 0.00009424 0.44959 4.62428
46 1DRY AKG 0.01769 0.41749 4.62428
47 1DRY AAG 0.01769 0.41749 4.62428
48 1OIJ AKG 0.002798 0.41597 4.62428
49 4LIT AKG 0.005814 0.41552 4.62428
50 4Q0L V14 0.02143 0.41298 4.62428
51 2Y88 2ER 0.0476 0.4038 4.62428
52 4WVW SLT 0.003011 0.42612 4.86111
53 5JSP DQY 0.0004864 0.46833 5.20231
54 5FLJ QUE 0.001382 0.46817 5.20231
55 4IGQ THR M3L GLN 0.002169 0.45729 5.20231
56 1J3R 6PG 0.004079 0.42847 5.20231
57 4IGQ OGA 0.0009681 0.4261 5.20231
58 4QJP V1F 0.01618 0.42096 5.20231
59 4Y0X ADP 0.01516 0.40209 5.33333
60 1Y9Q MED 0.001716 0.43823 5.72917
61 5HA0 LTD 0.01524 0.4181 5.76923
62 5I8T LAC 0.01164 0.40849 5.78035
63 4PAB THG 0.02367 0.40202 5.78035
64 4WN5 MVC 0.004263 0.44311 6.08696
65 1QY1 PRZ 0.009463 0.42706 6.32184
66 4GJY OGA 0.000004073 0.57094 6.35838
67 3KV5 OGA 0.0001393 0.50242 6.35838
68 3N9Q OGA 0.0004978 0.47026 6.35838
69 3N9O OGA 0.000576 0.46655 6.35838
70 3N9P OGA 0.0005906 0.46604 6.35838
71 3PUR 2HG 0.0008466 0.44537 6.35838
72 3O9L LPN 0.0439 0.41316 6.35838
73 5B2E MQG 0.01694 0.40721 6.35838
74 5M06 ADP 0.01588 0.40538 6.35838
75 2FVK DUC 0.006787 0.40175 6.35838
76 5OO5 UUA 0.001046 0.47006 6.45161
77 2IUW AKG 0.000137 0.50498 6.93642
78 5LUN OGA 0.0003994 0.47748 6.93642
79 5LUN ARG 0.001606 0.47489 6.93642
80 5F3I 5UJ 0.007169 0.46318 6.93642
81 2QF7 AGS 0.004596 0.45529 6.93642
82 1GQG DCD 0.003178 0.44903 6.93642
83 5FI4 5XV 0.009632 0.43451 6.93642
84 2P5B OGA 0.005474 0.42686 6.93642
85 2Q8E OGA 0.005661 0.41624 6.93642
86 2Q8C AKG 0.005702 0.41284 6.93642
87 4M26 SIN 0.03501 0.4019 6.93642
88 1LRH NLA 0.00005558 0.53151 7.36196
89 4UF0 MMK 0.002603 0.44598 7.51445
90 2WSA 646 0.03329 0.43945 7.51445
91 2WSA MYA 0.03329 0.43945 7.51445
92 5H2D ERG 0.02264 0.40481 8.09249
93 1ODM ASV 0.004296 0.45301 8.67052
94 5V1B 8UY 0.002669 0.44184 8.67052
95 5C5T AKG 0.0017 0.41276 8.67052
96 3NNF AKG 0.007601 0.40778 8.67052
97 5KR7 6X9 0.001665 0.45281 9.24856
98 3PUA OGA 0.000568 0.45117 9.24856
99 4OCT AKG 0.0003014 0.43359 9.24856
100 4A4X JUP 0.007307 0.4391 9.82659
101 5FP3 3JI 0.00095 0.47978 10.4046
102 4QXB OGA 0.0005352 0.47898 10.4046
103 5VZ0 ADP 0.01404 0.40908 10.4046
104 3SCH TB6 0.0013 0.44133 11.5607
105 4NPL AKG 0.00009712 0.50449 12.1387
106 1ZZ7 S0H 0.0003319 0.45183 12.1387
107 4J25 OGA 0.002041 0.42646 12.6638
108 5TFZ 7BC 0.000004056 0.58208 12.6667
109 3KV4 OGA 0.0007043 0.44859 12.7168
110 5A3T MMK 0.004088 0.45702 13.2948
111 1DMY AZM 0.004759 0.42896 13.2948
112 1E6E FAD 0.04472 0.40742 13.2948
113 4P7X AKG 0.0003131 0.49995 13.8728
114 4P7X YCP 0.0003131 0.49995 13.8728
115 5FWJ MMK 0.0008956 0.46207 13.8728
116 5UQD AKG 0.0009924 0.45715 16.185
117 2ET1 GLV 0.0001136 0.48313 16.763
118 4Y3O OGA 0.009991 0.40025 16.763
119 4XBT 3ZQ 0.01927 0.40253 17.341
120 1BAI 0Q4 0.02597 0.41031 18.5484
121 3NKT 1HN 0.002038 0.41799 19.6532
122 3H9A PPY 0.005796 0.41542 21.3873
123 3AVR OGA 0.0002825 0.46593 22.7273
124 3H7J PPY 0.0007441 0.40878 23.1214
125 5K2M ADP 0.03411 0.40193 32.0755
Pocket No.: 2; Query (leader) PDB : 4QM9; Ligand: CYS; Similar sites found: 69
This union binding pocket(no: 2) in the query (biounit: 4qm9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RYA GDP 0.005588 0.44549 None
2 5ML3 DL3 0.0114 0.4424 None
3 4AZP A9M 0.01839 0.41472 None
4 5IXH OTP 0.0492 0.40832 None
5 3ZW2 NAG GAL FUC 0.01681 0.40123 None
6 1ERB ETR 0.04007 0.40095 1.7341
7 1FDQ HXA 0.0268 0.40622 2.29008
8 3HQR OGA 0.0003713 0.43523 2.31214
9 5L9V OGA 0.001412 0.42058 2.31214
10 4JZR 4JR 0.002299 0.41918 2.31214
11 5L9B AKG 0.001753 0.417 2.31214
12 4BQY FNT 0.0001802 0.40908 2.31214
13 4RKC PMP 0.01423 0.40779 2.31214
14 3G6K FAD 0.03617 0.41045 2.89017
15 4K38 SAM 0.02434 0.40144 2.89017
16 4OPC FDA 0.03477 0.44618 3.46821
17 5C3R AKG 0.0008587 0.40483 3.46821
18 5C3R HMU 0.0008587 0.40483 3.46821
19 2IXC TRH 0.0283 0.40188 3.46821
20 1HG4 LPP 0.04012 0.40112 3.46821
21 4XCB AKG 0.01432 0.40027 3.46821
22 4MNS 2AX 0.03132 0.42524 3.77358
23 1MDC PLM 0.01791 0.41397 3.78788
24 2GQS ADP 0.00444 0.43725 4.04624
25 3RFA SAM 0.009325 0.42164 4.04624
26 3UDZ ADP 0.01423 0.41481 4.04624
27 5C03 AGS 0.01997 0.4041 4.04624
28 5MW8 ATP 0.0319 0.40123 4.04624
29 1DMH MCT 0.001609 0.44943 4.62428
30 2VPQ ANP 0.009492 0.4284 4.62428
31 3AMN CBI 0.0185 0.41438 4.62428
32 3AMN CBK 0.0185 0.41438 4.62428
33 1KQR MNA 0.01239 0.40986 4.62428
34 3B1Q NOS 0.04991 0.40783 4.62428
35 1EPB REA 0.0003998 0.41162 4.87805
36 3HX3 RET 0.006693 0.42984 5.20231
37 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.0434 0.42108 5.20231
38 2JDR L20 0.0434 0.42108 5.20231
39 5APJ 76E 0.02547 0.41421 5.20231
40 5MY8 RXZ 0.02044 0.41376 5.20231
41 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0002792 0.41652 5.30973
42 2NNQ T4B 0.004972 0.46055 5.34351
43 3VPD ANP 0.01656 0.41448 5.78035
44 2IGA XX3 0.02062 0.40478 5.78035
45 2IGA XX2 0.01994 0.40291 5.78035
46 4WW7 AMP 0.03118 0.40076 5.78035
47 2YNE NHW 0.024 0.44433 6.25
48 2YNE YNE 0.024 0.44433 6.25
49 1ZTH ADP 0.01842 0.40187 6.35838
50 4OMJ 2TX 0.01484 0.43017 6.93642
51 2A1X AKG 0.0007946 0.41829 6.93642
52 1OLM VTQ 0.0364 0.4016 6.93642
53 1T27 PCW 0.00514 0.46643 7.38007
54 1XE7 GUN 0.0004544 0.45043 7.51445
55 3AI7 TPP 0.01584 0.42157 7.51445
56 4UAL 3FV 0.01584 0.40988 7.51445
57 4ANW O92 0.03993 0.40584 8.09249
58 5CXI 5TW 0.0201 0.40243 8.09249
59 4I4B NAD 0.01307 0.45456 9.24856
60 3JRS A8S 0.00439 0.44564 9.24856
61 3PQB VGP 0.03287 0.40028 10.4046
62 3BRN SRO 0.009334 0.40625 10.828
63 4TWL ASC 0.01014 0.40716 12.1387
64 1C5C TK4 0.0101 0.4047 12.1387
65 3WVR AMP 0.01517 0.40799 12.7168
66 3VQ2 LP4 LP5 MYR DAO 0.03384 0.4197 13.1944
67 2GC0 PAN 0.0001005 0.43754 14.8936
68 4BJ8 BTN 0.0158 0.40734 15.0794
69 4XBT FLC 0.01105 0.41789 17.341
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