Receptor
PDB id Resolution Class Description Source Keywords
4M2G 2.39 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF NON-HEME IRON OXYGENASE ORFP IN COMPLEX SUCCINATE, AND (3R,4R)-DIHYDROXY-L-ARG STREPTOMYCES LAVENDULAE HYDROXYLASE FE BINDING OXIDOREDUCTASE
Ref.: BIOSYNTHESIS OF STREPTOLIDINE INVOLVED TWO UNEXPECT INTERMEDIATES PRODUCED BY A DIHYDROXYLASE AND A CYC THROUGH UNUSUAL MECHANISMS. ANGEW.CHEM.INT.ED.ENGL. V. 53 1943 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIN B:402;
C:403;
A:402;
D:403;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
116.072 C4 H6 O4 O=C([...
2OR D:402;
C:402;
Valid;
Valid;
none;
none;
submit data
207.208 C6 H15 N4 O4 C([C@...
FE D:401;
A:401;
C:401;
B:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M26 2.02 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF NON-HEME IRON OXYGENASE ORFP IN COMPLEX SUCCINATE, AND (3S)-HYDROXY-L-ARG STREPTOMYCES LAVENDULAE HYDROXYLASE FE BINDING OXIDOREDUCTASE
Ref.: BIOSYNTHESIS OF STREPTOLIDINE INVOLVED TWO UNEXPECT INTERMEDIATES PRODUCED BY A DIHYDROXYLASE AND A CYC THROUGH UNUSUAL MECHANISMS. ANGEW.CHEM.INT.ED.ENGL. V. 53 1943 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4M2G - 2OR C6 H15 N4 O4 C([C@H]([C....
2 4M26 - ZZU C6 H14 N4 O3 C(CNC(=N)N....
3 4M2E - HRG C7 H16 N4 O2 C(CCNC(=N)....
4 4M2C - DAR C6 H15 N4 O2 C(C[C@H](C....
5 4M25 - AKG C5 H6 O5 C(CC(=O)O)....
6 4M2F - GGB C5 H12 N4 O3 [H]/N=C(N)....
7 4M27 - ARG C6 H15 N4 O2 C(C[C@@H](....
8 4NE0 - SIN C4 H6 O4 O=C([O-])C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4M2G - 2OR C6 H15 N4 O4 C([C@H]([C....
2 4M26 - ZZU C6 H14 N4 O3 C(CNC(=N)N....
3 4M2E - HRG C7 H16 N4 O2 C(CCNC(=N)....
4 4M2C - DAR C6 H15 N4 O2 C(C[C@H](C....
5 4M25 - AKG C5 H6 O5 C(CC(=O)O)....
6 4M2F - GGB C5 H12 N4 O3 [H]/N=C(N)....
7 4M27 - ARG C6 H15 N4 O2 C(C[C@@H](....
8 4NE0 - SIN C4 H6 O4 O=C([O-])C....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2WBO - TLA C4 H6 O6 [C@@H]([C@....
2 6ALP - SIN C4 H6 O4 O=C([O-])C....
3 2WBP - SIN C4 H6 O4 O=C([O-])C....
4 6ALO - OKG C4 H5 O5 C(CC(=O)O[....
5 6ALM - AKG C5 H6 O5 C(CC(=O)O)....
6 6ALN - AKG C5 H6 O5 C(CC(=O)O)....
7 6ALQ - SIN C4 H6 O4 O=C([O-])C....
8 6ALR - SIN C4 H6 O4 O=C([O-])C....
9 2WBQ - ZZU C6 H14 N4 O3 C(CNC(=N)N....
10 4M2G - 2OR C6 H15 N4 O4 C([C@H]([C....
11 4M26 - ZZU C6 H14 N4 O3 C(CNC(=N)N....
12 4M2E - HRG C7 H16 N4 O2 C(CCNC(=N)....
13 4M2C - DAR C6 H15 N4 O2 C(C[C@H](C....
14 4M25 - AKG C5 H6 O5 C(CC(=O)O)....
15 4M2F - GGB C5 H12 N4 O3 [H]/N=C(N)....
16 4M27 - ARG C6 H15 N4 O2 C(C[C@@H](....
17 4NE0 - SIN C4 H6 O4 O=C([O-])C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 MLI 0.5 0.785714
Ligand no: 2; Ligand: 2OR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2OR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M26; Ligand: AKG; Similar sites found: 145
This union binding pocket(no: 1) in the query (biounit: 4m26.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZW2 NAG GAL FUC 0.01484 0.40865 None
2 3ZW2 GAL FUC 0.01472 0.40653 None
3 4U0I 0LI 0.01305 0.43198 0.952381
4 3M2W L8I 0.01388 0.40597 1.00334
5 2FCU AKG 0.001417 0.44518 1.27796
6 2XN3 ID8 0.003167 0.41721 1.45773
7 1PZO CBT 0.01314 0.44043 1.52091
8 5V1B 8UY 0.0005776 0.45477 1.66667
9 5TV6 PML 0.004863 0.42735 1.66667
10 3AVS OGA 0.002522 0.44026 1.69492
11 3AVR OGA 0.002155 0.43761 1.69492
12 4UF0 MMK 0.003926 0.43605 1.88285
13 3PUA OGA 0.002278 0.43471 1.92308
14 4IGH 1EA 0.04119 0.42881 1.92308
15 4IGH FMN 0.04119 0.42881 1.92308
16 4IGH ORO 0.04119 0.42881 1.92308
17 1UUO ORO 0.03544 0.42703 1.92308
18 1UUO BRF 0.03734 0.42703 1.92308
19 5HES 032 0.02716 0.4055 1.92308
20 4CYI ATP 0.02565 0.40319 1.92308
21 1L7E NAI 0.03547 0.40218 1.92308
22 5MJA 7O3 0.01172 0.41383 1.96721
23 3NNF AKG 0.00002999 0.51087 2.03488
24 5M0T AKG 0.000007251 0.55546 2.04082
25 2WEI VGG 0.02058 0.40188 2.09059
26 2HK5 1BM 0.009938 0.42584 2.22222
27 5T8U LPA 0.008939 0.41854 2.22222
28 3P3N AKG 0.008903 0.40597 2.29226
29 2XUM OGA 0.007051 0.40136 2.29226
30 4USF 6UI 0.02125 0.41214 2.30263
31 4JZR 4JR 0.003596 0.43306 2.31481
32 4ORM 2V6 0.01854 0.44958 2.47253
33 4ORM ORO 0.01854 0.44958 2.47253
34 4ORM FMN 0.01854 0.44958 2.47253
35 2ZYF AKG 0.008236 0.41471 2.47253
36 5I0U DCY 0.00674 0.42121 2.5
37 2B4G FMN 0.02923 0.40883 2.52366
38 4EN4 GT0 0.02525 0.42393 2.5641
39 4EN4 ATP 0.02525 0.42393 2.5641
40 4EN4 GT1 0.02525 0.42393 2.5641
41 2WPX ACO 0.006403 0.43094 2.65487
42 1GQG DCD 0.01338 0.42126 2.85714
43 2X2M X2M 0.01698 0.41437 2.86624
44 5EPA AKG 0.0001177 0.50258 2.86738
45 1RHC F42 ACN 0.006298 0.44807 3.02198
46 1GTE FMN 0.02157 0.42427 3.02198
47 4BXF AKG 0.004697 0.41845 3.02198
48 4V3C C 0.01055 0.41806 3.02198
49 3RUU 37G 0.03821 0.40335 3.05677
50 3G6K POP 0.01964 0.42153 3.24675
51 3G6K FAD 0.02165 0.42153 3.24675
52 1ZOA 140 0.047 0.40667 3.2967
53 4CJN QNZ 0.01357 0.40075 3.2967
54 1GP6 QUE 0.01547 0.42181 3.65169
55 1GP6 SIN 0.01454 0.42181 3.65169
56 4IEN GDP 0.02306 0.40101 3.68098
57 3SAO NKN 0.02075 0.4013 3.75
58 3BXO UPP 0.01291 0.41389 3.76569
59 4BG1 IVL 0.000003774 0.60529 3.84615
60 2NVA PL2 0.03603 0.40046 3.84615
61 5I8T LAC 0.004256 0.42624 3.91061
62 4P7X AKG 0.001543 0.46036 4.10959
63 3PUR 2HG 0.001297 0.44923 4.12088
64 3N9O OGA 0.003498 0.41653 4.12088
65 3N9Q OGA 0.003979 0.41382 4.12088
66 2B9H ADP 0.02117 0.40574 4.12088
67 1NX4 AKG 0.000000001909 0.73464 4.3956
68 4Y3O OGA 0.0006029 0.46182 4.3956
69 5LUN OGA 0.0004556 0.4591 4.3956
70 4CCK OGA 0.0007672 0.44498 4.3956
71 4CCO OGA 0.001619 0.44492 4.3956
72 3KV5 OGA 0.003546 0.41926 4.3956
73 1Q8Y ADP 0.01904 0.41002 4.3956
74 4RFR RHN 0.0008555 0.4783 4.4335
75 4QRH 0O2 0.02322 0.40465 4.7619
76 2Q8C AKG 0.01196 0.40087 4.82955
77 3EWK FAD 0.02288 0.4042 4.84582
78 2A1X AKG 0.000143 0.44691 4.87013
79 4YG6 GAL NAG 0.01958 0.40057 4.90798
80 4B2Z P5S 0.0472 0.40748 4.94506
81 4FG8 ATP 0.02971 0.40236 4.94506
82 4OAG ADP 0.01672 0.40531 5.07463
83 4XAC AKG 0.00002367 0.53238 5.15873
84 5ML3 DL3 0.03036 0.41841 5.36913
85 2I8T GDD 0.02128 0.4148 5.38922
86 4OCT AKG 0.0006935 0.46938 5.40541
87 3NVD OAN 0.0181 0.41039 5.49451
88 5IXH OTP 0.04595 0.41158 5.59006
89 1RYA GDP 0.03717 0.40136 5.625
90 4WAS NAP 0.01844 0.42972 5.76923
91 1ND2 MYR 0.008455 0.41974 5.88235
92 1OS7 TAU 0.00008515 0.53089 6.00707
93 1OS7 AKG 0.00008515 0.42405 6.00707
94 4D4U FUC NDG GAL FUC 0.005024 0.42237 6.03175
95 5X1M THG 0.02009 0.42323 6.04396
96 5X1M DHB 0.02223 0.41974 6.04396
97 4WNK 453 0.04083 0.40318 6.04396
98 2ARC ARA 0.01126 0.40712 6.09756
99 4RLT FSE 0.01593 0.4041 6.12245
100 2J7T 274 0.03785 0.40703 6.29139
101 3EPO MP5 0.02421 0.40268 6.59341
102 3GQI ACP 0.01221 0.41727 6.74847
103 1KUV CA5 0.02428 0.41802 6.76329
104 4LIT AKG 0.001727 0.44187 6.86813
105 3MJY IJZ 0.04208 0.4064 6.93642
106 3MJY FMN 0.04208 0.4064 6.93642
107 3KV4 OGA 0.007685 0.40904 7.14286
108 1U7Z PMT 0.04895 0.40321 7.52212
109 4GCZ FMN 0.02161 0.40466 7.69231
110 3E8T UQ8 0.04092 0.42352 7.72727
111 4OJ8 AKG 0.00000001457 0.52905 7.84983
112 4OJ8 2TQ 0.00000001919 0.50354 7.84983
113 2IXC TRH 0.02329 0.4084 8.24176
114 3VHE 42Q 0.00861 0.44054 8.35655
115 4ASE AV9 0.00996 0.43535 8.49858
116 4N02 FNR 0.02518 0.41072 8.68347
117 3MTX PGT 0.04644 0.40278 9.27152
118 1HDC CBO 0.02701 0.40252 9.44882
119 1NYW DAU 0.009284 0.42514 9.64467
120 5C5T AKG 0.0001156 0.47561 9.64912
121 4D52 GIV 0.001547 0.42126 10.1587
122 4J25 OGA 0.0003954 0.47182 10.4803
123 4BQY FNT 0.0001248 0.41245 10.7143
124 1VJY 460 0.04147 0.40505 10.7143
125 5FLJ QUE 0.005415 0.44047 10.7527
126 5L9V OGA 0.0003507 0.44668 11.1111
127 5L9B AKG 0.0003607 0.44629 11.1111
128 2GJ5 VD3 0.03174 0.41658 11.1111
129 4BJ8 BTN 0.01598 0.40816 11.1111
130 1ODM ASV 0.00005034 0.55394 11.1782
131 3HQR OGA 0.0004678 0.48094 11.3821
132 2IUW AKG 0.0004164 0.47795 12.1849
133 4ZA2 NAD 0.03927 0.40479 12.253
134 3ACL 3F1 0.01503 0.40894 12.5
135 4QXB OGA 0.0008782 0.46351 13.2353
136 4TW7 37K 0.03648 0.40232 14.8438
137 5UQD AKG 0.002171 0.43632 15.3846
138 2YKL NLD 0.01179 0.41051 15.7407
139 1H2M OGA 0.007064 0.41101 17.3077
140 4CCN OGA 0.000932 0.45077 20
141 3IS2 FAD 0.03871 0.40293 20.1299
142 3N9P OGA 0.003012 0.41951 21.875
143 4NPL AKG 0.0003255 0.4772 22.4
144 1DRY AAG 0.000000002314 0.79039 37.3457
145 1DRY AKG 0.000000002314 0.48587 37.3457
Pocket No.: 2; Query (leader) PDB : 4M26; Ligand: AKG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4m26.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4M26; Ligand: SIN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4m26.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4M26; Ligand: SIN; Similar sites found: 63
This union binding pocket(no: 4) in the query (biounit: 4m26.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5V1B 8UY 0.003234 0.45642 1.66667
2 3AVR OGA 0.002206 0.46664 1.69492
3 5M0T AKG 0.00001645 0.57977 2.04082
4 1VAY AZA 0.01447 0.42261 2.09059
5 4JZR 4JR 0.01481 0.41736 2.31481
6 1J6X MET 0.0228 0.41324 2.5
7 4RQL SNE 0.02037 0.41025 2.74725
8 1IGW PYR 0.03499 0.40018 2.74725
9 5IQT 6CU 0.005288 0.40292 2.85714
10 4BXF AKG 0.004788 0.44812 3.02198
11 1CBK ROI 0.01132 0.43003 3.75
12 4GJY OGA 0.002089 0.4656 3.82979
13 4ZS4 ATP 0.01087 0.40171 3.90879
14 4P7X YCP 0.002747 0.43212 4.10959
15 4P7X AKG 0.002747 0.43212 4.10959
16 3PUR 2HG 0.001999 0.47092 4.12088
17 3OPT AKG 0.01625 0.42149 4.12088
18 4Y3O OGA 0.0008898 0.48461 4.3956
19 5LUN OGA 0.002036 0.46693 4.3956
20 3KV5 OGA 0.02179 0.41288 4.3956
21 5LUN ARG 0.003414 0.40482 4.3956
22 1WEI ADE 0.04052 0.4048 4.44444
23 5FWE OGA 0.01552 0.42154 4.46194
24 5LY2 OGA 0.01743 0.41824 4.46194
25 2YBP 2HG 0.02419 0.4122 4.46194
26 2OS2 OGA 0.02574 0.41051 4.46194
27 4XZ3 ACP 0.01825 0.41701 4.67033
28 2Q8C AKG 0.01154 0.42897 4.82955
29 2Q8E OGA 0.01985 0.41669 4.82955
30 5LPG 71V 0.02795 0.40318 4.87805
31 4YRD 3IT 0.009637 0.42014 4.94506
32 4XAC AKG 0.0001301 0.53168 5.15873
33 4OCT AKG 0.0006449 0.4809 5.40541
34 1INN MET 0.009271 0.43516 5.42169
35 1F8I GLV 0.01601 0.41781 5.49451
36 4YSX E23 0.03449 0.4024 5.49451
37 4CZG ADP 0.005175 0.40827 5.74713
38 1OS7 TAU 0.0001577 0.4786 6.00707
39 1OS7 AKG 0.0001577 0.4786 6.00707
40 4HNN LYS 0.02553 0.414 6.93642
41 4QM9 CYS 0.03501 0.4019 6.93642
42 2FKA BEF 0.005712 0.44911 6.97674
43 2BWN SIN 0.0285 0.40798 6.98254
44 3KV4 OGA 0.002463 0.46495 7.14286
45 4JGT PYR 0.02007 0.41003 7.35786
46 3MPB FRU 0.0138 0.40709 7.72358
47 4DSU BZI 0.02674 0.41094 7.93651
48 1L7N ALF 0.02645 0.40249 8.05687
49 1BHX ASP PHE GLU GLU ILE 0.01844 0.40845 8.16327
50 3H7J PPY 0.008515 0.41708 8.51648
51 2QX0 PH2 0.004494 0.44893 8.80503
52 5C5T AKG 0.00047 0.49374 9.64912
53 3LLZ GAL NGA 0.01069 0.41913 9.77444
54 4J25 OGA 0.0008964 0.48723 10.4803
55 5L9V OGA 0.006035 0.43265 11.1111
56 5L9B AKG 0.007823 0.42704 11.1111
57 1ODM ASV 0.001271 0.41743 11.1782
58 3HQR OGA 0.01354 0.41121 11.3821
59 4QXB OGA 0.005063 0.44118 13.2353
60 5UQD AKG 0.008077 0.43752 15.3846
61 5TFZ 7BC 0.002142 0.46022 18
62 1DRY AAG 0.00000000007285 0.69375 37.3457
63 1DRY AKG 0.00000000007285 0.69375 37.3457
Pocket No.: 5; Query (leader) PDB : 4M26; Ligand: ZZU; Similar sites found: 46
This union binding pocket(no: 5) in the query (biounit: 4m26.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5V1B 8UY 0.003234 0.45642 1.66667
2 3AVR OGA 0.002206 0.46664 1.69492
3 5M0T AKG 0.00001645 0.57977 2.04082
4 3P3N AKG 0.006384 0.4399 2.29226
5 2WA4 069 0.005339 0.43087 2.29226
6 4B7E OGA 0.01243 0.42621 2.29226
7 4RQL SNE 0.02037 0.41025 2.74725
8 5IQT 6CU 0.005288 0.40292 2.85714
9 4BG1 IVL 0.000002986 0.50257 3.84615
10 4ZS4 ATP 0.01087 0.40171 3.90879
11 4P7X YCP 0.002747 0.43212 4.10959
12 3PUR 2HG 0.001999 0.47092 4.12088
13 3OPT AKG 0.01625 0.42149 4.12088
14 4Y3O OGA 0.0008898 0.48461 4.3956
15 1NX4 AKG 0.0000000252 0.47354 4.3956
16 5LUN OGA 0.002036 0.46693 4.3956
17 3KV5 OGA 0.02179 0.41288 4.3956
18 5LUN ARG 0.003414 0.40482 4.3956
19 5FWE OGA 0.01552 0.42154 4.46194
20 5LY2 OGA 0.01743 0.41824 4.46194
21 4XZ3 ACP 0.01825 0.41701 4.67033
22 2Q8C AKG 0.01154 0.42897 4.82955
23 5LPG 71V 0.02795 0.40318 4.87805
24 4YRD 3IT 0.009637 0.42014 4.94506
25 4XAC AKG 0.0001301 0.53168 5.15873
26 1INN MET 0.009271 0.43516 5.42169
27 4YSX E23 0.03449 0.4024 5.49451
28 4CZG ADP 0.005175 0.40827 5.74713
29 1OS7 AKG 0.0001577 0.4786 6.00707
30 1OS7 TAU 0.0001577 0.43702 6.00707
31 3KV4 OGA 0.002463 0.46495 7.14286
32 4JGT PYR 0.02007 0.41003 7.35786
33 4Q3S X7A 0.0198 0.40314 7.41758
34 3MPB FRU 0.0138 0.40709 7.72358
35 4OJ8 AKG 0.000001547 0.56588 7.84983
36 4OJ8 2TQ 0.000001245 0.55753 7.84983
37 5C5T AKG 0.00047 0.49374 9.64912
38 5L9V OGA 0.006035 0.43265 11.1111
39 5L9B AKG 0.007823 0.42704 11.1111
40 1ODM ASV 0.001271 0.41743 11.1782
41 5UQD AKG 0.008077 0.43752 15.3846
42 1H2M OGA 0.005071 0.44528 17.3077
43 5TFZ 7BC 0.002142 0.46022 18
44 4CCN OGA 0.0008888 0.48485 20
45 1DRY AAG 0.00000000007285 0.71098 37.3457
46 1DRY AKG 0.00000000007285 0.69375 37.3457
Pocket No.: 6; Query (leader) PDB : 4M26; Ligand: ZZU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4m26.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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