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FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: Z21KN

Calculation Name: 3B67-A-MD59-10100ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide

ligand 3-letter code: B67

PDB ID: 3B67

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization Other
Restraint OptH
Protonation Other
Complement No
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge B67=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12814301.313868
FMO2-HF: Nuclear repulsion 12574155.251934
FMO2-HF: Total energy -240146.061934
FMO2-MP2: Total energy -240786.321634


3D Structure
Snapshot
 
Ligand structure

B67

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
"
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-138.590-82.85379.926-43.074-92.590-0.084


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B67 )


Summations of interaction energy for fragment #2032(B:2703:B67 )
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-138.59-82.85379.926-43.074-92.590.084
Interaction energy analysis for fragmet #2032(B:2703:B67 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : -0.010
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
1A672ILE 00.0480.01226.527-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.087-0.02619.9910.0810.0810.0000.0000.0000.000
3A674LEU 0-0.018-0.01820.3250.0990.0990.0000.0000.0000.000
4A675ASN 00.0280.02321.0260.1550.1550.0000.0000.0000.000
5A676VAL 00.0210.01620.6390.0400.0400.0000.0000.0000.000
6A677LEU 00.004-0.00216.7800.0750.0750.0000.0000.0000.000
7A678GLU -1-0.688-0.79116.6771.3871.3870.0000.0000.0000.000
8A679ALA 0-0.0050.03117.8150.0780.0780.0000.0000.0000.000
9A680ILE 00.0180.02015.697-0.001-0.0010.0000.0000.0000.000
10A681GLU -1-0.708-0.78611.0163.6883.6880.0000.0000.0000.000
11A682PRO 00.0270.0329.947-0.279-0.2790.0000.0000.0000.000
12A683GLY 00.0120.03911.6400.3110.3110.0000.0000.0000.000
13A684VAL 0-0.0170.0059.8290.5850.5850.0000.0000.0000.000
14A685VAL 0-0.0010.0146.894-0.620-0.6200.0000.0000.0000.000
15A686CYS 0-0.052-0.0257.1620.9840.9840.0000.0000.0000.000
16A687ALA 00.000-0.0056.143-0.535-0.5350.0000.0000.0000.000
17A688GLY 00.0390.0307.483-0.801-0.8010.0000.0000.0000.000
18A689HIS 10.7980.9119.1731.5421.5420.0000.0000.0000.000
19A690ASP -1-0.689-0.78711.130-0.329-0.3290.0000.0000.0000.000
20A691ASN 0-0.043-0.04012.136-0.096-0.0960.0000.0000.0000.000
21A692ASN 00.0630.05815.6400.1910.1910.0000.0000.0000.000
22A693GLN 00.0120.06516.9110.1040.1040.0000.0000.0000.000
23A694PRO 0-0.0030.01417.3020.0030.0030.0000.0000.0000.000
24A695ASP -1-0.745-0.80913.318-0.724-0.7240.0000.0000.0000.000
25A696SER 00.020-0.01012.7420.1510.1510.0000.0000.0000.000
26A697PHE 00.0330.0106.963-0.337-0.3370.0000.0000.0000.000
27A698ALA 00.0360.0158.232-0.757-0.7570.0000.0000.0000.000
28A699ALA 00.0110.0128.777-0.764-0.7640.0000.0000.0000.000
29A700LEU 0-0.067-0.0267.8340.0870.0870.0000.0000.0000.000
30A701LEU 0-0.003-0.0052.620-1.330-0.8050.578-0.143-0.9600.000
31A702SER 0-0.011-0.0013.981-3.808-3.6520.000-0.045-0.1120.000
32A703SER 00.0380.0226.208-0.086-0.0860.0000.0000.0000.000
33A704LEU 0-0.017-0.0012.696-4.576-0.4961.863-1.310-4.6330.011
34A705ASN 00.0040.0111.603-36.772-41.99126.169-11.529-9.420-0.086
35A706GLU -1-0.712-0.7923.065-0.947-1.3950.1180.877-0.5470.001
36A707LEU 0-0.044-0.0112.320-1.5350.3321.325-0.533-2.6590.002
37A708GLY 00.0200.0043.0270.2301.9970.161-0.691-1.236-0.002
38A709GLU -1-0.723-0.8483.684-1.908-1.4330.027-0.037-0.4650.000
39A710ARG 10.7740.8736.9132.6922.6920.0000.0000.0000.000
40A711GLN 00.0390.0082.0660.0600.4724.189-1.620-2.9830.010
41A712LEU 0-0.0010.0195.9760.9420.9420.0000.0000.0000.000
42A713VAL 00.0300.0157.5520.4640.4640.0000.0000.0000.000
43A714HIS 10.8180.8979.697-0.916-0.9160.0000.0000.0000.000
44A715VAL 00.0140.0136.2220.1880.1880.0000.0000.0000.000
45A716VAL 00.0170.0019.550-0.016-0.0160.0000.0000.0000.000
46A717LYS 10.8070.89811.905-0.165-0.1650.0000.0000.0000.000
47A718TRP 0-0.029-0.01410.8490.0770.0770.0000.0000.0000.000
48A719ALA 00.0170.00111.978-0.060-0.0600.0000.0000.0000.000
49A720LYS 10.8260.90214.003-0.205-0.2050.0000.0000.0000.000
50A721ALA 00.0050.01916.933-0.088-0.0880.0000.0000.0000.000
51A722LEU 0-0.0100.02514.8740.0030.0030.0000.0000.0000.000
52A723PRO 00.0080.00818.436-0.123-0.1230.0000.0000.0000.000
53A724GLY 00.0370.03121.1980.0480.0480.0000.0000.0000.000
54A725PHE 00.0120.01213.876-0.051-0.0510.0000.0000.0000.000
55A726ARG 10.8490.90619.177-0.403-0.4030.0000.0000.0000.000
56A727ASN 0-0.0060.00821.317-0.017-0.0170.0000.0000.0000.000
57A728LEU 0-0.0270.00516.250-0.033-0.0330.0000.0000.0000.000
58A729HIS 10.8620.95020.171-0.077-0.0770.0000.0000.0000.000
59A730VAL 00.0090.00718.5120.0190.0190.0000.0000.0000.000
60A731ASP -1-0.710-0.82616.914-0.135-0.1350.0000.0000.0000.000
61A732ASP -1-0.731-0.83515.1620.1280.1280.0000.0000.0000.000
62A733GLN 0-0.031-0.00514.0510.1160.1160.0000.0000.0000.000
63A734MET 00.0010.00310.7710.1570.1570.0000.0000.0000.000
64A735ALA 0-0.0120.00610.233-0.045-0.0450.0000.0000.0000.000
65A736VAL 0-0.0030.0029.5860.0820.0820.0000.0000.0000.000
66A737ILE 00.0190.0307.9180.2620.2620.0000.0000.0000.000
67A738GLN 00.0070.0045.7440.3750.3750.0000.0000.0000.000
68A739TYR 0-0.009-0.0204.7870.1540.211-0.001-0.002-0.0550.000
69A740SER 0-0.030-0.0226.3100.2960.2960.0000.0000.0000.000
70A741TRP 00.0010.0012.864-13.532-5.6937.938-3.482-12.295-0.006
71A742MET 0-0.0080.0112.498-5.9670.2195.959-3.617-8.5270.019
72A743GLY 00.0180.0033.4211.6532.0130.0850.080-0.5250.003
73A744LEU 0-0.016-0.0076.0820.7600.7600.0000.0000.0000.000
74A745MET 0-0.059-0.0062.452-4.6090.1665.987-2.771-7.9910.027
75A746VAL 00.0160.0022.9510.5723.8201.696-1.442-3.5030.006
76A747PHE 0-0.001-0.0113.592-0.820-0.6140.0330.009-0.2490.001
77A748ALA 00.0140.0104.799-1.116-1.070-0.001-0.008-0.0370.000
78A749MET 0-0.0350.0112.612-7.118-3.2242.675-2.021-4.5480.018
79A750GLY 00.0580.0324.713-2.545-2.3760.000-0.020-0.1490.000
80A751TRP 00.0250.0107.151-0.990-0.9900.0000.0000.0000.000
81A752ARG 10.7890.9042.601-19.673-17.8020.945-1.027-1.7880.012
82A753SER 00.011-0.0097.095-1.005-1.0050.0000.0000.0000.000
83A754PHE 0-0.0430.0039.746-0.688-0.6880.0000.0000.0000.000
84A755THR 00.0300.00911.882-0.381-0.3810.0000.0000.0000.000
85A756ASN 0-0.0180.00610.467-0.742-0.7420.0000.0000.0000.000
86A757VAL 00.0160.02011.445-0.320-0.3200.0000.0000.0000.000
87A758ASN 00.0640.04114.280-0.094-0.0940.0000.0000.0000.000
88A759SER 0-0.007-0.02311.986-0.034-0.0340.0000.0000.0000.000
89A760ARG 10.7610.89813.005-1.026-1.0260.0000.0000.0000.000
90A761MET 0-0.0080.00811.906-0.338-0.3380.0000.0000.0000.000
91A762LEU 0-0.0060.0075.9190.2370.2370.0000.0000.0000.000
92A763TYR 0-0.002-0.0206.953-0.779-0.7790.0000.0000.0000.000
93A764PHE 00.0260.0042.635-3.3061.2273.362-2.015-5.8800.015
94A765ALA 00.0250.0203.3792.4083.1860.084-0.115-0.746-0.001
95A766PRO 00.0420.0306.197-0.499-0.4990.0000.0000.0000.000
96A767ASP -1-0.734-0.8259.1360.0250.0250.0000.0000.0000.000
97A768LEU 00.006-0.0034.941-0.760-0.7600.0000.0000.0000.000
98A769VAL 00.0260.0287.1701.1031.1030.0000.0000.0000.000
99A770PHE 00.023-0.0047.133-0.587-0.5870.0000.0000.0000.000
100A771ASN 00.0330.03110.5430.2310.2310.0000.0000.0000.000
101A772GLU -1-0.670-0.77213.2900.7260.7260.0000.0000.0000.000
102A773TYR 0-0.0130.00114.911-0.119-0.1190.0000.0000.0000.000
103A774ARG 10.7910.89211.108-0.345-0.3450.0000.0000.0000.000
104A775MET 0-0.031-0.0059.789-0.333-0.3330.0000.0000.0000.000
105A776HIS 10.8060.90610.9080.1610.1610.0000.0000.0000.000
106A777LYS 10.8260.92212.2340.9250.9250.0000.0000.0000.000
107A778SER 00.022-0.0026.664-0.284-0.2840.0000.0000.0000.000
108A779ARG 10.7800.8877.1331.6751.6750.0000.0000.0000.000
109A780MET 00.0480.0452.769-2.873-1.4470.405-0.563-1.2680.007
110A781TYR 0-0.008-0.0218.1250.8060.8060.0000.0000.0000.000
111A782SER 0-0.037-0.01510.9310.2490.2490.0000.0000.0000.000
112A783GLN 00.0880.0566.1790.1740.1740.0000.0000.0000.000
113A784CYS 0-0.029-0.0167.0180.8230.8230.0000.0000.0000.000
114A785VAL 00.0160.0107.9610.3090.3090.0000.0000.0000.000
115A786ARG 10.7500.8649.236-1.237-1.2370.0000.0000.0000.000
116A787MET 00.0230.0223.317-0.8210.7900.441-0.765-1.2870.007
117A788ARG 10.8560.8977.589-1.415-1.4150.0000.0000.0000.000
118A789HIS 10.7950.90210.313-1.831-1.8310.0000.0000.0000.000
119A790LEU 00.0140.0047.470-0.132-0.1320.0000.0000.0000.000
120A791SER 00.017-0.0179.1400.1240.1240.0000.0000.0000.000
121A792GLN 00.0120.01810.746-0.426-0.4260.0000.0000.0000.000
122A793GLU -1-0.720-0.80813.8381.3701.3700.0000.0000.0000.000
123A794PHE 00.0110.0159.439-0.236-0.2360.0000.0000.0000.000
124A795GLY 00.0290.03114.986-0.154-0.1540.0000.0000.0000.000
125A796TRP 0-0.044-0.03016.494-0.117-0.1170.0000.0000.0000.000
126A797LEU 0-0.016-0.00217.103-0.159-0.1590.0000.0000.0000.000
127A798GLN 00.0240.03619.962-0.071-0.0710.0000.0000.0000.000
128A799ILE 0-0.0330.01115.625-0.071-0.0710.0000.0000.0000.000
129A800THR 00.0370.01718.2850.1140.1140.0000.0000.0000.000
130A801PRO 00.0440.01716.2970.1720.1720.0000.0000.0000.000
131A802GLN 00.0120.01016.5930.1420.1420.0000.0000.0000.000
132A803GLU -1-0.671-0.79018.4401.4161.4160.0000.0000.0000.000
133A804PHE 0-0.022-0.0039.4140.0870.0870.0000.0000.0000.000
134A805LEU 00.0000.00513.6860.1960.1960.0000.0000.0000.000
135A806CYS 0-0.0230.01214.952-0.031-0.0310.0000.0000.0000.000
136A807MET 0-0.0070.00414.135-0.027-0.0270.0000.0000.0000.000
137A808LYS 10.7870.8718.394-3.699-3.6990.0000.0000.0000.000
138A809ALA 00.009-0.00211.9950.0160.0160.0000.0000.0000.000
139A810LEU 00.0100.00614.645-0.196-0.1960.0000.0000.0000.000
140A811LEU 0-0.0370.0049.195-0.164-0.1640.0000.0000.0000.000
141A812LEU 00.0110.03310.455-0.039-0.0390.0000.0000.0000.000
142A813PHE 00.0210.01111.515-0.250-0.2500.0000.0000.0000.000
143A814SER 00.020-0.00312.446-0.129-0.1290.0000.0000.0000.000
144A815ILE 0-0.0240.0028.307-0.009-0.0090.0000.0000.0000.000
145A816ILE 0-0.0120.03111.699-0.015-0.0150.0000.0000.0000.000
146A817PRO 00.0180.01613.839-0.023-0.0230.0000.0000.0000.000
147A818VAL 0-0.0020.02715.4780.0550.0550.0000.0000.0000.000
148A819ASP -1-0.679-0.75918.543-0.054-0.0540.0000.0000.0000.000
149A820GLY 00.0260.03818.973-0.004-0.0040.0000.0000.0000.000
150A821LEU 0-0.017-0.01214.632-0.053-0.0530.0000.0000.0000.000
151A822LYS 10.7660.88418.6390.0840.0840.0000.0000.0000.000
152A823ASN 0-0.047-0.01520.838-0.032-0.0320.0000.0000.0000.000
153A824GLN 00.0220.02218.4580.0110.0110.0000.0000.0000.000
154A825LYS 10.8250.91721.625-0.157-0.1570.0000.0000.0000.000
155A826PHE 00.0620.03022.5010.0350.0350.0000.0000.0000.000
156A827PHE 00.0450.02614.5270.0440.0440.0000.0000.0000.000
157A828ASP -1-0.727-0.80919.9000.5160.5160.0000.0000.0000.000
158A829GLU -1-0.684-0.77922.0760.5080.5080.0000.0000.0000.000
159A830LEU 00.0070.03018.0950.0390.0390.0000.0000.0000.000
160A831ARG 10.8400.89216.745-0.962-0.9620.0000.0000.0000.000
161A832MET 0-0.0660.00419.8320.0500.0500.0000.0000.0000.000
162A833ASN 00.0450.01523.4660.0110.0110.0000.0000.0000.000
163A834TYR 00.042-0.00718.2790.0690.0690.0000.0000.0000.000
164A835ILE 0-0.0060.01320.9480.0880.0880.0000.0000.0000.000
165A836LYS 10.8390.91622.639-0.659-0.6590.0000.0000.0000.000
166A837GLU -1-0.745-0.81522.1050.8490.8490.0000.0000.0000.000
167A838LEU 0-0.0060.01118.7610.0340.0340.0000.0000.0000.000
168A839ASP -1-0.741-0.82122.3740.7960.7960.0000.0000.0000.000
169A840ARG 10.8000.90726.005-0.732-0.7320.0000.0000.0000.000
170A841ILE 00.0130.01121.272-0.038-0.0380.0000.0000.0000.000
171A842ILE 0-0.0140.01022.567-0.015-0.0150.0000.0000.0000.000
172A843ALA 0-0.0050.00025.939-0.042-0.0420.0000.0000.0000.000
173A844CYS 0-0.0340.00027.469-0.060-0.0600.0000.0000.0000.000
174A845LYS 10.8470.92628.828-0.704-0.7040.0000.0000.0000.000
175A846ARG 10.8100.89025.185-0.942-0.9420.0000.0000.0000.000
176A847LYS 10.8290.93832.251-0.446-0.4460.0000.0000.0000.000
177A848ASN 0-0.018-0.02034.615-0.032-0.0320.0000.0000.0000.000
178A849PRO 00.0850.04233.4540.0430.0430.0000.0000.0000.000
179A850THR 0-0.006-0.00432.2920.0300.0300.0000.0000.0000.000
180A851SER 0-0.027-0.01330.5240.0520.0520.0000.0000.0000.000
181A852CYS 00.0240.03128.5340.0650.0650.0000.0000.0000.000
182A853SER 00.021-0.00227.4910.0590.0590.0000.0000.0000.000
183A854ARG 10.8110.90726.814-0.709-0.7090.0000.0000.0000.000
184A855ARG 10.7750.87121.132-1.246-1.2460.0000.0000.0000.000
185A856PHE 00.0590.03223.0160.1050.1050.0000.0000.0000.000
186A857TYR 0-0.037-0.00422.6550.0360.0360.0000.0000.0000.000
187A858GLN 00.001-0.00821.0720.1010.1010.0000.0000.0000.000
188A859LEU 00.0210.00918.3370.1250.1250.0000.0000.0000.000
189A860THR 00.0300.00617.5050.1070.1070.0000.0000.0000.000
190A861LYS 10.7310.88418.069-0.859-0.8590.0000.0000.0000.000
191A862LEU 00.0530.03513.6030.0310.0310.0000.0000.0000.000
192A863LEU 00.0410.03613.3610.2160.2160.0000.0000.0000.000
193A864ASP -1-0.682-0.80713.2741.2701.2700.0000.0000.0000.000
194A865SER 0-0.075-0.02613.7880.0250.0250.0000.0000.0000.000
195A866VAL 00.0330.0217.7120.1420.1420.0000.0000.0000.000
196A867GLN 00.0040.0018.9370.1570.1570.0000.0000.0000.000
197A868PRO 0-0.024-0.00710.646-0.120-0.1200.0000.0000.0000.000
198A869ILE 0-0.0010.0075.727-0.236-0.2360.0000.0000.0000.000
199A870ALA 00.0550.0156.343-0.013-0.0130.0000.0000.0000.000
200A871ARG 10.8380.9407.152-0.792-0.7920.0000.0000.0000.000
201A872GLU -1-0.716-0.8159.0450.2150.2150.0000.0000.0000.000
202A873LEU 00.0050.0022.748-2.375-0.7380.334-0.556-1.4140.005
203A874HIS 00.0210.0183.728-3.146-2.2020.008-0.150-0.8010.000
204A875GLN 0-0.043-0.0056.224-1.169-1.1690.0000.0000.0000.000
205A876PHE 00.0050.0022.743-1.160-0.3250.257-0.165-0.9270.001
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