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Receptor
PDB id Resolution Class Description Source Keywords
5JIB 1.86 Å EC: 3.1.1.41 CRYSTAL STRUCTURE OF THE THERMOTOGA MARITIMA ACETYL ESTERASE COMPLEX WITH A SUBSTRATE ANALOG THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) HYDROLASE CARBOHYDRATE METABOLISM CEPHALOSPORIN DEACETYLASROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ACETYL EST COMPLEX WITH A SUBSTRATE ANALOG: INSIGHTS INTO THE DISTINCTIVE SUBSTRATE SPECIFICITY IN THE CE7 CARBOH ESTERASE FAMILY BIOCHEM. BIOPHYS. RES. V. 476 63 2016 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OIA C:400;
E:400;
F:400;
A:400;
B:400;
D:400;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
191.183 C10 H9 N O3 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JIB 1.86 Å EC: 3.1.1.41 CRYSTAL STRUCTURE OF THE THERMOTOGA MARITIMA ACETYL ESTERASE COMPLEX WITH A SUBSTRATE ANALOG THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) HYDROLASE CARBOHYDRATE METABOLISM CEPHALOSPORIN DEACETYLASROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ACETYL EST COMPLEX WITH A SUBSTRATE ANALOG: INSIGHTS INTO THE DISTINCTIVE SUBSTRATE SPECIFICITY IN THE CE7 CARBOH ESTERASE FAMILY BIOCHEM. BIOPHYS. RES. V. 476 63 2016 COMMUN.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OIA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OIA 1 1
2 UJ6 0.428571 0.708333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 2PX6 DH9 1.26582
3 6F9Q NAD 1.47059
4 1QY1 PRZ 1.72414
5 2ZYI STE 1.78042
6 1FDJ 2FP 1.78042
7 4EA7 COA 1.81818
8 4EA7 JB2 1.81818
9 1UWC FER 1.91571
10 2J62 GSZ 2.07715
11 4LXH C1E 2.16606
12 6G9I CXX 2.38095
13 4CIB 7UZ 2.67062
14 4WB7 ATP 2.67062
15 2WKW W22 2.7439
16 2WUF KEM 2.74914
17 1PR9 NAP 2.86885
18 1A8U BEZ 2.88809
19 3TLC 7MD 2.96736
20 5NN0 92H 2.96736
21 6GIU L69 2.96736
22 5WKC FAD 2.96736
23 1T9D FAD 2.96736
24 1C7O PPG 2.96736
25 5FB3 NDP 2.96736
26 3V4S ADP 3.10078
27 4MYD 164 3.1746
28 4JUI EGR 3.2641
29 3KJS NAP 3.2641
30 3NRR UMP 3.2641
31 3NRR D16 3.2641
32 2VJ8 HA2 3.2641
33 4GBM A3P 3.40557
34 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 3.44828
35 3ZYR NAG NAG BMA MAN MAN NAG NAG 3.44828
36 5MY8 RXZ 3.56083
37 1GT6 OLA 3.71747
38 5WM2 SAL 3.7234
39 1Y7I SAL 3.73134
40 1WM1 PTB 3.78549
41 5DXV NAP 3.84615
42 1K0D GSH 3.84615
43 1I06 TZL 3.88889
44 1Q8V MAN MAN MAN 3.96825
45 2PHW MAN MAN MAN BMA MAN MAN MAN 3.96825
46 2AR6 NAG MAN MAN MAN NAG 3.96825
47 2PHX MAN MAN MAN MAN 3.96825
48 2PHT MAN MAN MAN BMA MAN 3.96825
49 2PHF MAN MAN BMA MAN 3.96825
50 2PHR MAN MAN BMA MAN 3.96825
51 2PHU MAN MAN MAN BMA MAN 3.96825
52 5CXX FER 4
53 3FUU ADN 4.05904
54 1E19 ADP 4.14013
55 1ZB6 GST 4.23453
56 4UHF BUA 4.25532
57 4FBL SPD 4.27046
58 3EQ9 X97 4.3662
59 5H68 AGS 4.45104
60 4XQA 423 4.63918
61 2YAJ 4HP 4.65116
62 1GEG NAD 4.6875
63 2ZRU FMN 4.74777
64 1PHP ADP 4.82234
65 1AIQ CB3 4.92424
66 5LP1 71H 5.04451
67 1MDB AMP DBH 5.04451
68 2HU5 GLY PHE 5.04451
69 5A8Y VBM 5.04587
70 3DJF BC3 5.22648
71 1LLF F23 5.34125
72 4INB 1F6 5.47945
73 5SYN 71T 5.62771
74 5T2U NAP 5.64516
75 1GT4 UNA 5.66038
76 1A8S PPI 5.86081
77 3IVM ZPR 5.93472
78 3MZS HC9 5.93472
79 2IHK CSF 6.01504
80 3HSS MLA 6.14334
81 4OB6 S2T 6.23145
82 5VN0 FAD 6.23145
83 3WV1 WHH 6.43275
84 5EHZ 5NZ 6.52819
85 2BSA FAD 6.60066
86 3QM1 ZYC 6.79245
87 5ECP MET 7.12166
88 5DQ8 FLF 7.91667
89 1FFU CDP 8.01394
90 1JT2 FER 8.58209
91 2OCI TYC 8.66142
92 1IUP ALQ 8.86525
93 1XRO LEU 8.87372
94 1LBT T80 8.90208
95 2BKL ZAH 9.19881
96 1N62 MCN 9.19881
97 2H7C COA 9.22509
98 4ZXF 4S7 9.41177
99 5XH2 NPO 9.92366
100 2KCE D16 10.6061
101 4G9E C4L 10.7527
102 6EOP SER LEU ARG PHE LEU TYR GLU GLY 10.9792
103 1XJD STU 10.9792
104 5ZUN 9JX 11.4754
105 4HJY NAG NAG NAG 11.6505
106 1DL5 SAH 12.3028
107 2RHW C0E 12.7208
108 5HC0 NPO 13.0564
109 5AOA PPI 13.986
110 5ZRR 9J3 15.0943
111 5YAS FAC 20.6226
112 2WTN FER 22.7092
113 6IKG MET ALA ALA 32.9377
Pocket No.: 2; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: 25
This union binding pocket(no: 2) in the query (biounit: 5jib.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5B4T NAD 2.30769
2 5B4T 3HR 2.30769
3 1UBY DMA 2.37389
4 2GKS ADP 2.67062
5 2HJ4 PNZ 2.67062
6 5YSQ INS 2.7972
7 3O84 HTJ 2.96736
8 2X61 CH 3.10078
9 6BQK Z1E 3.19635
10 3KJS DQ1 3.2641
11 1F06 2NP 3.4375
12 1F06 NDP 3.4375
13 3WQT ANP 4.45104
14 3HU3 AGS 4.74777
15 3B96 MYA 5.04451
16 4R57 ACO 5.11364
17 3RJ5 NAD 5.11811
18 2CHN NGT 5.34125
19 5F1H 5U6 6.50407
20 3K56 IS3 6.76692
21 2BES RES 7.55814
22 4UCI SAM 8.01187
23 5O9X G16 9.79228
24 3IA4 NDP 11.1111
25 1WHT BZS 13.0719
Pocket No.: 3; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: 27
This union binding pocket(no: 3) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4IDT T28 2.07715
2 1YKD CMP 2.96736
3 3QVP FAD 3.2641
4 2Q8Z NUP 3.56083
5 3GD4 FAD 3.85757
6 1D4D FAD 4.37063
7 3T5M AMP 4.46429
8 5Z2L NDP 4.4898
9 1Q1R FAD 4.74777
10 4XF6 ADP 4.7619
11 4XF6 LIP 4.7619
12 4XF6 INS 4.7619
13 1EB9 HBA 4.96183
14 1PVN MZP 5.04451
15 3UYK 0CX 5.04451
16 1EC9 XYH 5.63798
17 5ZQS BXP 5.63798
18 1U3G THF 5.82011
19 1EHI ADP 5.93472
20 4CQM NAP 6.13027
21 4P53 NAI 7.4184
22 3TM0 B31 7.60456
23 6F3N NAD 7.71513
24 6F3N ADN 7.71513
25 1MMQ RRS 8.82353
26 1SYN F89 10.566
27 4ISK 1JY 10.6061
Pocket No.: 4; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: 15
This union binding pocket(no: 4) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1IR3 ANP 1.30719
2 4G2R H1L 2.537
3 1ZGA HMK 2.67062
4 5WQP NAP 2.99145
5 4UAL 3FV 3.56083
6 1Q9I TEO 3.67776
7 1Q9I FAD 3.67776
8 2ZGY GDP 4.0625
9 3MKN DNB 4.11392
10 5BYK A3P 4.2471
11 5BYK OAQ 4.2471
12 3OND NAD 4.74777
13 3OND ADN 4.74777
14 1P4A PCP 5.26316
15 1TDU CB3 10.566
Pocket No.: 5; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: 35
This union binding pocket(no: 5) in the query (biounit: 5jib.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1WKR IVA VAL VAL STA ALA STA 0.593472
2 3EMY IVA VAL VAL STA ALA STA 1.21581
3 3RG9 WRA 2.08333
4 3RG9 NDP 2.08333
5 3KRU FMN 2.67062
6 3ITJ FAD 2.96736
7 1QFY FAD 3.24675
8 1QFY NAP 3.24675
9 4WOP CTP 3.55556
10 1SC6 NAD 3.85757
11 2R5N RP5 3.85757
12 2R5N R5P 3.85757
13 2ZYJ PGU 4.1543
14 1G63 FMN 4.41989
15 5EYG NAP 4.5283
16 5JR6 01B PRO PRO ALA NH2 4.74777
17 1Q0R AKT 5.03356
18 3TN7 NJP 5.04451
19 4HWS 1B3 5.34125
20 2OZ5 7XY 5.40541
21 2QZT PLM 6.30631
22 3LGS ADE 6.36704
23 3LGS SAH 6.36704
24 3W68 VIV 6.52819
25 4Z87 5GP 6.82493
26 1T8U A3P 6.82493
27 5LTJ ADP 7.4184
28 5OGX FAD 7.44048
29 1IY8 NAD 8.61423
30 6E2O S0L 10.5085
31 1NCE CB3 10.6061
32 1DNA CB3 10.6061
33 3WGT FAD 11.5727
34 5DEP UD1 13.1783
35 4H2W 5GP 18.4466
Pocket No.: 6; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: 13
This union binding pocket(no: 6) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZJ1 ARJ 1.78042
2 2ZJ1 NAD 1.78042
3 1XG5 NAP 2.15054
4 5C1P ADP 2.28758
5 3OIX FMN 2.37389
6 3KA2 2NC 2.46305
7 1H5T DAU 5.11945
8 2BW7 ECS 5.47945
9 1PBK RAP 6.03448
10 5ECP JAA 7.12166
11 5ECP ATP 7.12166
12 3F7Z 34O 8.60534
13 1B7A OPE 9.13978
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