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Receptor
PDB id Resolution Class Description Source Keywords
4ARF 1.77 Å EC: 3.4.24.3 CRYSTAL STRUCTURE OF THE PEPTIDASE DOMAIN OF COLLAGENASE H F CLOSTRIDIUM HISTOLYTICUM IN COMPLEX WITH THE PEPTIDIC INHIBI SOAMYLPHOSPHONYL-GLY-PRO-ALA AT 1.77 ANGSTROM RESOLUTION. CLOSTRIDIUM HISTOLYTICUM HYDROLASE-INHIBITOR COMPLEX COLLAGENOLYSIS HYDROLYSE METALLOPROTEASE HEXXH
Ref.: STRUCTURAL BASIS FOR ACTIVITY REGULATION AND SUBSTR PREFERENCE OF CLOSTRIDIAL COLLAGENASES G, H, AND T. J.BIOL.CHEM. V. 288 20184 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1722;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
CA A:1723;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
IP8 GLY PRO ALA B:1;
Valid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5O7E 1.87 Å EC: 3.4.24.3 CRYSTAL STRUCTURE OF THE PEPTIDASE DOMAIN OF COLLAGENASE H F CLOSTRIDIUM HISTOLYTICUM IN COMPLEX WITH N-ARYL MERCAPTOACEB ASED INHIBITOR HATHEWAYA HISTOLYTICA HYDROLASE-INHIBITOR COMPLEX GLUZINCIN METALLOPROTEASE COLHYDROLASE
Ref.: DISCOVERY OF A POTENT INHIBITOR CLASS WITH HIGH SEL TOWARD CLOSTRIDIAL COLLAGENASES. J. AM. CHEM. SOC. V. 139 12696 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ARF - IP8 GLY PRO ALA n/a n/a
2 5O7E ic50 = 0.017 uM 9NB C10 H11 N O2 S CC(=O)c1cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4AR8 - IP8 GLY PRO ALA n/a n/a
2 4ARF - IP8 GLY PRO ALA n/a n/a
3 5O7E ic50 = 0.017 uM 9NB C10 H11 N O2 S CC(=O)c1cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4AR8 - IP8 GLY PRO ALA n/a n/a
2 4ARF - IP8 GLY PRO ALA n/a n/a
3 5O7E ic50 = 0.017 uM 9NB C10 H11 N O2 S CC(=O)c1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IP8 GLY PRO ALA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5O7E; Ligand: 9NB; Similar sites found with APoc: 127
This union binding pocket(no: 1) in the query (biounit: 5o7e.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2VJ8 HA2 1.52672
2 2YB9 HA0 1.78117
3 4Z87 GDP 1.78117
4 5KD8 TNR 1.78117
5 5IUY BOG 1.78117
6 1FBL HTA 1.89189
7 6F5W KG1 2.16802
8 5IFK HPA 2.24359
9 5KDX GAL TNR 2.29008
10 2FV5 541 2.29885
11 1BKC INN 2.34375
12 4CA5 3EF 2.54453
13 5NM7 GLY 2.63158
14 4QHP 32Q 2.79898
15 2ZXG S23 2.79898
16 5L44 K26 2.79898
17 6DIO CIT 2.79898
18 4ZUL UN1 2.79898
19 5ZA2 NXL 2.82486
20 5JF2 SF7 2.94118
21 4EOX 0S5 2.95567
22 5XJ7 87O 2.98507
23 5EXK MET 3.02115
24 4DR9 BB2 3.125
25 3G6N MET ALA SER 3.14136
26 3FAL REA 3.30579
27 4J26 EST 3.33333
28 4J24 EST 3.33333
29 3Q2H QHF 3.367
30 5A0R ACE GLU VAL ASN PRO 3.53535
31 2OWZ CIT 3.56234
32 2BHZ MAL 3.56234
33 1G27 BB1 3.57143
34 1W7F ICT 3.58306
35 5MTE BB2 3.64964
36 1LQY BB2 3.80435
37 5ZI7 GLU 3.81679
38 4ZW3 4S9 3.81679
39 1TV5 N8E 3.83747
40 1SR9 KIV 4.03727
41 1Y79 LYS TRP 4.07125
42 3UST FAD 4.11985
43 1RM8 BAT 4.14201
44 2Y91 98J 4.15094
45 2OKL BB2 4.32432
46 3G5K BB2 4.37158
47 1HFS L04 4.375
48 2WTN FER 4.38247
49 1YP1 LYS ASN LEU 4.45545
50 1Q1Y BB2 4.71204
51 4DD8 BAT 4.80769
52 2XQ0 BES 4.83461
53 4GAA BES 4.83461
54 4BXK 1IU 4.83461
55 3HBV ALA LYS ALA SER GLN ALA ALA 4.83461
56 1KUK PCA LYS TRP 4.92611
57 1ATL 0QI 4.9505
58 4WZV E40 5
59 1WS1 BB2 5.12821
60 3UWB BB2 5.19481
61 2V57 PRL 5.26316
62 3WV1 WHH 5.26316
63 3C88 ARG ARG GLY CYS NH2 5.34351
64 1GQ2 OXL 5.34351
65 4IN9 SER TRP PHE PRO 5.42169
66 4AIG FLX 5.47264
67 1ZVX FIN 5.52147
68 3DWB RDF 5.59796
69 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 5.59796
70 1KAP GLY SER ASN SER 5.59796
71 3ZVS MLI 5.625
72 5A4W QCT 5.66038
73 3G2Y GF4 5.70342
74 3AHO 3A2 5.85242
75 1MMQ RRS 5.88235
76 5YXC CIT 6.01852
77 6A56 LAT 6.09756
78 2J83 BAT 6.10687
79 3D3X ARG ILE MET GLU NH2 6.10687
80 5TG5 JW8 6.12245
81 5DX3 EST 6.13027
82 5DXG EST 6.13027
83 5DXE EST 6.13027
84 5WGQ EST 6.13027
85 5WGD EST 6.13027
86 2QZO KN1 6.20155
87 5HYR EST 6.20155
88 4MGA 27L 6.27451
89 4MG9 27K 6.27451
90 4TUZ 36J 6.27451
91 3U6W KIV 6.32318
92 4DV8 0LX 6.36132
93 3UUD EST 6.3745
94 4TV1 36M 6.3745
95 2GBB CIT 6.41026
96 4KX8 L2O VAL VAL ASP 6.87023
97 5OCA 9QZ 6.91244
98 4K90 MLA 6.97674
99 1QJI PKF 7
100 4JE7 BB2 7.61421
101 3M6P BB2 7.77202
102 4WKI 3PW 8.08511
103 4TMN 0PK 8.22785
104 1R55 097 8.8785
105 4B2D SER 8.94161
106 4URS C2E 9.04255
107 4OJP MAL 9.16031
108 4B52 RDF 9.53947
109 1Q3A NGH 9.69697
110 5H0U HIS HIS HIS HIS HIS HIS 10
111 3E3U NVC 10.1523
112 1GG6 APL 10.3093
113 5LX9 OLB 10.9155
114 1S17 GNR 11.1111
115 2W14 WR2 11.3861
116 1M2Z BOG 12.0623
117 3KPB SAM 12.2951
118 4V3I ASP LEU THR ARG PRO 12.4514
119 3RLB VIB 13.0208
120 1JOC ITP 13.6
121 1WLJ U5P 16.4021
122 2TCL RO4 17.7515
123 4OGQ 7PH 18.9189
124 3KO0 TFP 21.7822
125 5LWY OLB 26.0504
126 1RL4 BRR 26.5957
127 5V4R MGT 27.1605
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