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Receptor
PDB id Resolution Class Description Source Keywords
4HK8 1.15 Å EC: 3.2.1.8 CRYSTAL STRUCTURES OF MUTANT ENDO- -1,4-XYLANASE II COMPLEXE SUBSTRATE (1.15 A) AND PRODUCTS (1.6 A) TRICHODERMA REESEI XYLANASE II XYLOHEXAOSE XYLOTRIOSE INDUCED FIT MECHANISMOXOCARBENIUM ION PALM-HAND MOTIF HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF FAMILY 11 XYLANAS MICHAELIS AND PRODUCT COMPLEXES: IMPLICATIONS FOR T CATALYTIC MECHANISM. ACTA CRYSTALLOGR.,SECT.D V. 70 11 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XYP XYP XYP XYP XYP XYP A:201;
Valid;
none;
submit data
810.705 n/a O(C1C...
GOL A:209;
A:211;
A:208;
A:207;
A:210;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CIT A:212;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HK8 1.15 Å EC: 3.2.1.8 CRYSTAL STRUCTURES OF MUTANT ENDO- -1,4-XYLANASE II COMPLEXE SUBSTRATE (1.15 A) AND PRODUCTS (1.6 A) TRICHODERMA REESEI XYLANASE II XYLOHEXAOSE XYLOTRIOSE INDUCED FIT MECHANISMOXOCARBENIUM ION PALM-HAND MOTIF HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF FAMILY 11 XYLANAS MICHAELIS AND PRODUCT COMPLEXES: IMPLICATIONS FOR T CATALYTIC MECHANISM. ACTA CRYSTALLOGR.,SECT.D V. 70 11 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3LGR - PDC C7 H5 N O4 c1cc(nc(c1....
2 4HK9 - XYP XYP XYP n/a n/a
3 4HK8 - XYP XYP XYP XYP XYP XYP n/a n/a
4 4HKW - XYP XYP TRS n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3LGR - PDC C7 H5 N O4 c1cc(nc(c1....
2 4HK9 - XYP XYP XYP n/a n/a
3 4HK8 - XYP XYP XYP XYP XYP XYP n/a n/a
4 4HKW - XYP XYP TRS n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3LGR - PDC C7 H5 N O4 c1cc(nc(c1....
2 4HK9 - XYP XYP XYP n/a n/a
3 4HK8 - XYP XYP XYP XYP XYP XYP n/a n/a
4 4HKW - XYP XYP TRS n/a n/a
5 2VGD - XYP XYP n/a n/a
6 1BCX - XYP XYP n/a n/a
7 5TZO Kd = 5.9 uM 7V7 C22 H28 N2 O CCC(=O)N(c....
8 2QZ3 - XYP XYP XYP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP XYP XYP XYP XYP XYP; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 XYS XYS XYS XYS 1 1
2 XYP XYP XYP XYP 1 1
3 XYP XYP XYS 1 1
4 XYS XYS XYS XYS XYS 1 1
5 XYP XYP XYP XYP XYP XYP 1 1
6 XYP XYP XYP XYP XYP XYP XYP 1 1
7 XYS XYP XYP 1 1
8 XYP XYP XYP 1 1
9 XYP XYP XYP XYS 1 1
10 XYP XYS XYP 1 1
11 XYP XYP XYP XYP XYP 1 1
12 BXP 0.904762 1
13 XYS XYP 0.904762 1
14 XYP XYS 0.904762 1
15 XYS XYS XYS 0.791667 0.969697
16 XYP XYP XYP AHR 0.590909 0.888889
17 XYS XYP AHR XYP 0.590909 0.888889
18 XYP AHR XYP XYP 0.590909 0.888889
19 AHR XYP XYP XYP 0.575758 0.888889
20 AHR XYS XYP XYP XYP 0.560606 0.888889
21 XYS XYS 0.511111 0.939394
22 XYP XYP TRS 0.508197 0.711111
23 XYP XYP GCV XYP 0.506494 0.888889
24 XYS XYS AZI 0.5 0.653061
25 XYP XYP XYP GCV 0.493506 0.888889
26 GCV XYP XYP XYS 0.493506 0.888889
27 GCV XYP XYP XYP 0.493506 0.888889
28 AHR XYP XYP 0.484848 0.888889
29 XYP XYP AHR 0.484848 0.888889
30 XYS XYP AHR 0.484848 0.888889
31 AHR XYS XYS 0.484848 0.888889
32 XYS XYS NPO 0.455882 0.615385
33 XYP XDN 0.438596 0.704545
34 XIF XYP 0.438596 0.659574
35 XYP XIF 0.438596 0.659574
36 XDN XYP 0.438596 0.704545
37 GCV XYP XYP 0.415584 0.888889
38 GLC GLC XYP 0.405797 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HK8; Ligand: XYP XYP XYP XYP XYP XYP; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 4hk8.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5V3D FCN 1.37931
2 2Z77 HE7 1.43885
3 5U98 1KX 1.5873
4 1Y9Q MED 2.1164
5 5EPQ OLA 2.43902
6 5T7I LAT NAG GAL 2.58065
7 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 2.6455
8 2JEN GLC GLC XYS XYS 2.6455
9 1UU6 BGC BGC BGC BGC 2.6455
10 1YKD CMP 2.6455
11 5INJ 6C7 2.6455
12 5TFZ 7BC 2.66667
13 4ZU4 4TG 2.7027
14 2HZQ STR 2.87356
15 3M3E GAL A2G NPO 3.10559
16 1HSL HIS 3.1746
17 2OVW CBI 3.1746
18 3OG9 MLT 3.1746
19 3NNF AKG 3.1746
20 3N26 ARG 3.1746
21 4A34 FUL 3.40136
22 1UMZ BGC BGC XYS BGC XYS GAL 3.7037
23 5WL1 D3D 3.7037
24 5WL1 CUY 3.7037
25 1NKI PPF 3.7037
26 6H8P OGA 3.7037
27 5Z46 GST 3.7037
28 5C9J STE 3.7037
29 4YHG CT3 3.7037
30 2ATJ BHO 3.7037
31 3ECN IBM 3.7037
32 6AYU MLI 3.7037
33 5FUI APY 3.78788
34 5BVS EIC 3.78788
35 5T48 MGP 3.80435
36 4UEC MGT 3.80435
37 1OJK GLC BGC 4.2328
38 1OJJ GLC GAL 4.2328
39 5LX6 78P 4.2328
40 3KLL MAL 4.2328
41 5AHO TLA 4.2328
42 5EO8 TFU 4.2328
43 4D06 NAR 4.2328
44 4MNS 2AX 4.40252
45 1N5S ADL 4.46429
46 2P7Q GG6 4.51128
47 1KJ1 MAN 4.58716
48 5GLT BGC GAL NAG GAL 4.7619
49 3WIR BGC 4.7619
50 2Y7I ARG 4.7619
51 2XOM GAL GAL GAL 5.26316
52 3ZXE PGZ 5.26316
53 1LSH PLD 5.29101
54 1IGW PYR 5.29101
55 4NAO AKG 5.29101
56 2FTB OLA 5.6
57 5AIG VPR 5.6
58 5OO5 UUA 5.64516
59 3WUC GLC GAL 5.83942
60 1Z0N BCD 6.25
61 2D6M LBT 6.28931
62 5N0L ILE 6.28931
63 1MFD GLA MMA ABE 6.34921
64 4CSD MFU 6.34921
65 1LEK GLU GLN TYR LYS PHE TYR SER VAL 6.34921
66 4YLZ LAT NAG GAL 6.53595
67 6CED EYA 6.54206
68 6BU0 IHP 6.87023
69 3VV1 GAL FUC 6.875
70 1IND EOT 6.87831
71 1ZZ7 S0H 6.87831
72 1QIN GIP 7.10383
73 3IT7 TLA 7.14286
74 1JIF CU BLM 7.37705
75 2BWA GLC BGC 7.40741
76 1IS3 LAT 7.40741
77 4FFG LBS 7.40741
78 5JSP DQY 7.40741
79 2AXR ABL 7.40741
80 6FOF LAT 7.40741
81 4YEF 4CQ 7.86517
82 3WV6 GAL BGC 7.93651
83 5H4R CTT 7.93651
84 5NGL NOJ BGC 7.93651
85 3ZW0 FUC 8.04598
86 5ML3 DL3 8.05369
87 3STK PLM 8.33333
88 4Y24 TD2 8.44156
89 5ABU GTG 8.57143
90 1ULE GLA GAL NAG 8.66667
91 3BRN SRO 8.9172
92 1A78 TDG 8.95522
93 2WMC MGP 8.98876
94 3NNT DQA 8.99471
95 4EE7 PIS 8.99471
96 1J3R 6PG 8.99471
97 1H8P PC 9.17431
98 3NV3 GAL NAG MAN 9.42029
99 5NBP BGC BGC BGC 9.52381
100 5MZI FYK 10.0529
101 5MZI FAD 10.0529
102 6GL0 GLC BGC BGC 10.0529
103 1EJH M7G 10.0529
104 5A7V MAN 10.0529
105 1EJ4 M7G 10.0529
106 2V8W MGO 10.0529
107 2ZFZ ARG 10.1266
108 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 10.2041
109 6GNO XDI 10.3704
110 2Z81 PCJ 10.582
111 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 10.582
112 4BJZ P3A 10.582
113 4BJZ FAD 10.582
114 5T46 MGP 10.6061
115 5H9P TD2 10.7595
116 1SWG BTN 10.9375
117 3KDM TES 11.6402
118 2ET1 GLV 12.1693
119 4JD3 COA 12.1693
120 4JD3 PLM 12.1693
121 4M8D 23J 12.1693
122 5Y72 DST 12.6984
123 6F7X MFU 13.3333
124 2GJ5 VD3 14.1975
125 1II7 DA 14.2857
126 6D61 4AA 14.8148
127 3AMN CBI 17.4603
128 3AMN CBK 17.4603
129 5FPX GLY SER SER HIS HIS HIS HIS HIS 18.5841
130 3VSV XYP 20.1058
131 1A0T SUC 20.1058
132 1OH2 SUC 20.1058
133 5BXV MGP 20.4545
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