FMODB

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

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: Q8JGY

Calculation Name: 3B68-A-MD59-10900ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: B68

PDB ID: 3B68

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 B68=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12854247.843575
FMO2-HF: Nuclear repulsion 12614388.886872
FMO2-HF: Total energy -239858.956703
FMO2-MP2: Total energy -240499.195349


3D Structure
Snapshot
 
Ligand structure

B68

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.
-142.530-83.40487.452-42.388-104.187-0.007


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B68 )


Summations of interaction energy for fragment #2032(B:2703:B68 )
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.
-142.53-83.40487.452-42.388-104.1870.007
Interaction energy analysis for fragmet #2032(B:2703:B68 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.041
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 00.031-0.00226.673-0.006-0.0060.0000.0000.0000.000
2A673PHE 0-0.027-0.00720.0560.0390.0390.0000.0000.0000.000
3A674LEU 0-0.011-0.00720.3280.0450.0450.0000.0000.0000.000
4A675ASN 00.0290.03020.8090.1160.1160.0000.0000.0000.000
5A676VAL 00.0230.02520.4620.0290.0290.0000.0000.0000.000
6A677LEU 0-0.011-0.00216.9540.0330.0330.0000.0000.0000.000
7A678GLU -1-0.704-0.79016.5690.9310.9310.0000.0000.0000.000
8A679ALA 0-0.0020.02018.0440.0650.0650.0000.0000.0000.000
9A680ILE 0-0.049-0.00615.828-0.021-0.0210.0000.0000.0000.000
10A681GLU -1-0.718-0.78310.4472.2652.2650.0000.0000.0000.000
11A682PRO 00.0070.0179.780-0.101-0.1010.0000.0000.0000.000
12A683GLY 00.0640.05711.3820.3510.3510.0000.0000.0000.000
13A684VAL 0-0.038-0.0069.7530.4320.4320.0000.0000.0000.000
14A685VAL 0-0.0210.0096.642-0.536-0.5360.0000.0000.0000.000
15A686CYS 0-0.035-0.0077.0660.7760.7760.0000.0000.0000.000
16A687ALA 00.005-0.0076.174-0.598-0.5980.0000.0000.0000.000
17A688GLY 00.0190.0187.378-0.619-0.6190.0000.0000.0000.000
18A689HIS 10.7940.9089.1960.8420.8420.0000.0000.0000.000
19A690ASP -1-0.673-0.77911.190-0.020-0.0200.0000.0000.0000.000
20A691ASN 0-0.030-0.04212.3090.0200.0200.0000.0000.0000.000
21A692ASN 0-0.0350.01315.8700.0690.0690.0000.0000.0000.000
22A693GLN 0-0.0260.02716.8760.0570.0570.0000.0000.0000.000
23A694PRO 00.0010.01117.2010.0280.0280.0000.0000.0000.000
24A695ASP -1-0.754-0.82613.572-0.008-0.0080.0000.0000.0000.000
25A696SER 00.0040.01012.819-0.037-0.0370.0000.0000.0000.000
26A697PHE 00.019-0.0067.497-0.205-0.2050.0000.0000.0000.000
27A698ALA 00.0300.0168.303-0.469-0.4690.0000.0000.0000.000
28A699ALA 00.0490.0338.776-0.622-0.6220.0000.0000.0000.000
29A700LEU 0-0.034-0.0127.770-0.179-0.1790.0000.0000.0000.000
30A701LEU 0-0.024-0.0042.738-0.969-0.4230.178-0.120-0.605-0.001
31A702SER 0-0.017-0.0054.142-3.001-2.8570.000-0.028-0.1160.000
32A703SER 00.0180.0056.200-0.246-0.2460.0000.0000.0000.000
33A704LEU 0-0.0070.0092.673-5.250-1.1223.026-1.549-5.6050.011
34A705ASN 0-0.0110.0101.724-32.765-33.81217.924-8.097-8.780-0.065
35A706GLU -1-0.667-0.7773.096-0.636-1.1610.1150.922-0.5120.001
36A707LEU 0-0.020-0.0042.234-2.214-0.2321.641-0.712-2.9110.000
37A708GLY 00.0340.0072.738-1.7350.2610.677-0.970-1.702-0.004
38A709GLU -1-0.693-0.8163.1560.8730.8580.1430.479-0.6070.001
39A710ARG 10.7990.8706.5562.0622.0620.0000.0000.0000.000
40A711GLN 00.000-0.0232.173-2.240-0.4823.969-1.871-3.8560.001
41A712LEU 0-0.0260.0146.2790.5620.5620.0000.0000.0000.000
42A713VAL 00.0080.0068.3820.2050.2050.0000.0000.0000.000
43A714HIS 10.8340.9159.261-0.186-0.1860.0000.0000.0000.000
44A715VAL 00.0220.0127.5740.1450.1450.0000.0000.0000.000
45A716VAL 0-0.018-0.0139.878-0.066-0.0660.0000.0000.0000.000
46A717LYS 10.8350.92212.1440.2750.2750.0000.0000.0000.000
47A718TRP 0-0.0250.00311.5500.0440.0440.0000.0000.0000.000
48A719ALA 00.0240.00712.413-0.002-0.0020.0000.0000.0000.000
49A720LYS 10.8650.92313.3720.6510.6510.0000.0000.0000.000
50A721ALA 00.0010.02016.5880.0190.0190.0000.0000.0000.000
51A722LEU 00.0380.04415.6200.0960.0960.0000.0000.0000.000
52A723PRO 00.0490.02619.113-0.102-0.1020.0000.0000.0000.000
53A724GLY 00.0690.04921.009-0.015-0.0150.0000.0000.0000.000
54A725PHE 0-0.0070.00912.012-0.058-0.0580.0000.0000.0000.000
55A726ARG 10.7820.87617.6760.1760.1760.0000.0000.0000.000
56A727ASN 0-0.0140.00519.7860.0240.0240.0000.0000.0000.000
57A728LEU 00.0240.03414.349-0.014-0.0140.0000.0000.0000.000
58A729HIS 10.8770.95116.6320.4930.4930.0000.0000.0000.000
59A730VAL 0-0.0150.00015.332-0.095-0.0950.0000.0000.0000.000
60A731ASP -1-0.678-0.80612.924-0.651-0.6510.0000.0000.0000.000
61A732ASP -1-0.714-0.82011.325-0.911-0.9110.0000.0000.0000.000
62A733GLN 0-0.016-0.01111.130-0.141-0.1410.0000.0000.0000.000
63A734MET 0-0.0240.0097.800-0.111-0.1110.0000.0000.0000.000
64A735ALA 0-0.008-0.0027.016-0.542-0.5420.0000.0000.0000.000
65A736VAL 0-0.0100.0026.415-0.890-0.8900.0000.0000.0000.000
66A737ILE 00.0120.0296.892-0.439-0.4390.0000.0000.0000.000
67A738GLN 00.0260.0042.912-1.477-0.9050.065-0.086-0.5520.000
68A739TYR 0-0.005-0.0162.471-8.579-7.4751.989-1.236-1.858-0.017
69A740SER 0-0.012-0.0184.414-1.244-1.083-0.001-0.007-0.1540.000
70A741TRP 00.0160.0073.028-5.3531.0083.912-1.782-8.491-0.002
71A742MET 0-0.0030.0112.269-0.6822.2156.928-2.330-7.4940.007
72A743GLY 00.0370.0103.3135.0325.2220.0560.099-0.3460.000
73A744LEU 0-0.026-0.0136.2411.7771.7770.0000.0000.0000.000
74A745MET 0-0.0680.0092.406-4.677-0.9716.481-2.419-7.7680.024
75A746VAL 00.0230.0082.7001.4964.9571.925-1.721-3.6650.009
76A747PHE 00.0170.0053.434-0.512-0.3750.0650.086-0.2870.002
77A748ALA 00.0260.0095.066-0.586-0.593-0.001-0.0060.0130.000
78A749MET 0-0.0230.0212.526-6.742-3.0342.745-1.968-4.4860.018
79A750GLY 00.0570.0304.626-2.161-1.9980.000-0.023-0.1400.000
80A751TRP 00.0160.0037.298-0.832-0.8320.0000.0000.0000.000
81A752ARG 10.8070.9132.864-15.693-13.8490.456-0.828-1.4720.008
82A753SER 0-0.019-0.0286.960-0.748-0.7480.0000.0000.0000.000
83A754PHE 0-0.0290.0099.660-0.624-0.6240.0000.0000.0000.000
84A755THR 00.012-0.00112.080-0.311-0.3110.0000.0000.0000.000
85A756ASN 00.0050.02011.150-0.053-0.0530.0000.0000.0000.000
86A757VAL 00.0220.02511.191-0.282-0.2820.0000.0000.0000.000
87A758ASN 00.0460.05413.996-0.036-0.0360.0000.0000.0000.000
88A759SER 00.006-0.01012.018-0.064-0.0640.0000.0000.0000.000
89A760ARG 10.8100.91213.084-1.045-1.0450.0000.0000.0000.000
90A761MET 0-0.0250.04311.436-0.311-0.3110.0000.0000.0000.000
91A762LEU 0-0.0020.0066.0660.1900.1900.0000.0000.0000.000
92A763TYR 00.018-0.0076.778-0.635-0.6350.0000.0000.0000.000
93A764PHE 00.005-0.0022.614-4.1680.5584.953-2.683-6.9950.021
94A765ALA 00.0370.0243.2031.6152.0840.1890.317-0.975-0.002
95A766PRO 00.0170.0205.928-0.386-0.3860.0000.0000.0000.000
96A767ASP -1-0.735-0.8319.1260.1000.1000.0000.0000.0000.000
97A768LEU 0-0.017-0.0135.168-0.652-0.6520.0000.0000.0000.000
98A769VAL 00.0310.0246.7431.1431.1430.0000.0000.0000.000
99A770PHE 00.020-0.0097.440-0.452-0.4520.0000.0000.0000.000
100A771ASN 00.0290.01510.1820.2140.2140.0000.0000.0000.000
101A772GLU -1-0.673-0.77312.8791.1461.1460.0000.0000.0000.000
102A773TYR 0-0.044-0.00814.420-0.058-0.0580.0000.0000.0000.000
103A774ARG 10.8080.89510.977-0.896-0.8960.0000.0000.0000.000
104A775MET 0-0.0370.0019.484-0.158-0.1580.0000.0000.0000.000
105A776HIS 10.8290.92210.716-0.330-0.3300.0000.0000.0000.000
106A777LYS 10.8130.93511.6180.0590.0590.0000.0000.0000.000
107A778SER 00.026-0.0156.249-0.397-0.3970.0000.0000.0000.000
108A779ARG 10.7870.8857.0100.7290.7290.0000.0000.0000.000
109A780MET 00.0260.0662.869-2.462-1.1760.282-0.462-1.1060.005
110A781TYR 00.0120.0068.2410.6180.6180.0000.0000.0000.000
111A782SER 0-0.046-0.03210.8960.2680.2680.0000.0000.0000.000
112A783GLN 00.0430.0196.0990.1130.1130.0000.0000.0000.000
113A784CYS 0-0.026-0.0196.9300.7720.7720.0000.0000.0000.000
114A785VAL 00.0320.0257.8420.1280.1280.0000.0000.0000.000
115A786ARG 10.7570.8649.221-1.044-1.0440.0000.0000.0000.000
116A787MET 00.0060.0083.345-0.8390.6180.391-0.678-1.1700.006
117A788ARG 10.8460.9187.576-1.473-1.4730.0000.0000.0000.000
118A789HIS 10.8190.91010.270-1.587-1.5870.0000.0000.0000.000
119A790LEU 0-0.020-0.0077.647-0.176-0.1760.0000.0000.0000.000
120A791SER 00.042-0.0089.0840.0500.0500.0000.0000.0000.000
121A792GLN 00.0100.01210.652-0.414-0.4140.0000.0000.0000.000
122A793GLU -1-0.706-0.79313.7750.9310.9310.0000.0000.0000.000
123A794PHE 00.0300.0259.349-0.265-0.2650.0000.0000.0000.000
124A795GLY 00.0420.04814.847-0.170-0.1700.0000.0000.0000.000
125A796TRP 0-0.027-0.03517.271-0.144-0.1440.0000.0000.0000.000
126A797LEU 0-0.0240.00216.965-0.143-0.1430.0000.0000.0000.000
127A798GLN 00.0040.02119.872-0.089-0.0890.0000.0000.0000.000
128A799ILE 0-0.0500.00315.527-0.076-0.0760.0000.0000.0000.000
129A800THR 00.0310.01318.2140.1020.1020.0000.0000.0000.000
130A801PRO 00.0480.01916.2760.1080.1080.0000.0000.0000.000
131A802GLN 00.0280.02016.6570.0730.0730.0000.0000.0000.000
132A803GLU -1-0.706-0.80518.5620.8420.8420.0000.0000.0000.000
133A804PHE 00.0140.0039.318-0.030-0.0300.0000.0000.0000.000
134A805LEU 00.0050.01213.4980.0750.0750.0000.0000.0000.000
135A806CYS 0-0.0080.01814.953-0.115-0.1150.0000.0000.0000.000
136A807MET 0-0.0240.01214.397-0.132-0.1320.0000.0000.0000.000
137A808LYS 10.7900.8728.325-2.240-2.2400.0000.0000.0000.000
138A809ALA 00.0060.00412.404-0.223-0.2230.0000.0000.0000.000
139A810LEU 00.010-0.00215.082-0.240-0.2400.0000.0000.0000.000
140A811LEU 0-0.0140.0109.045-0.220-0.2200.0000.0000.0000.000
141A812LEU 0-0.0010.03410.221-0.507-0.5070.0000.0000.0000.000
142A813PHE 0-0.0020.00511.402-0.443-0.4430.0000.0000.0000.000
143A814SER 00.0210.00412.1730.2540.2540.0000.0000.0000.000
144A815ILE 0-0.0150.0086.4590.0190.0190.0000.0000.0000.000
145A816ILE 00.0110.03210.190-0.193-0.1930.0000.0000.0000.000
146A817PRO 00.0440.02910.7860.0200.0200.0000.0000.0000.000
147A818VAL 00.0060.02512.4310.1140.1140.0000.0000.0000.000
148A819ASP -1-0.714-0.78815.263-0.453-0.4530.0000.0000.0000.000
149A820GLY 00.0170.03815.9220.0580.0580.0000.0000.0000.000
150A821LEU 0-0.025-0.00611.640-0.041-0.0410.0000.0000.0000.000
151A822LYS 10.8200.90915.3340.6360.6360.0000.0000.0000.000
152A823ASN 00.0070.00817.6060.0910.0910.0000.0000.0000.000
153A824GLN 00.0180.00916.430-0.074-0.0740.0000.0000.0000.000
154A825LYS 10.8370.92318.9780.2090.2090.0000.0000.0000.000
155A826PHE 0-0.0050.00820.2820.0310.0310.0000.0000.0000.000
156A827PHE 00.0420.02613.0330.0240.0240.0000.0000.0000.000
157A828ASP -1-0.738-0.82518.108-0.321-0.3210.0000.0000.0000.000
158A829GLU -1-0.692-0.79520.536-0.021-0.0210.0000.0000.0000.000
159A830LEU 0-0.0080.02217.2100.0480.0480.0000.0000.0000.000
160A831ARG 10.8160.87416.3820.2220.2220.0000.0000.0000.000
161A832MET 0-0.0150.01819.3530.0790.0790.0000.0000.0000.000
162A833ASN 00.0330.02023.0520.0250.0250.0000.0000.0000.000
163A834TYR 00.012-0.02019.2360.0980.0980.0000.0000.0000.000
164A835ILE 0-0.019-0.00420.5290.0950.0950.0000.0000.0000.000
165A836LYS 10.8030.91622.719-0.073-0.0730.0000.0000.0000.000
166A837GLU -1-0.692-0.77622.4990.2910.2910.0000.0000.0000.000
167A838LEU 00.0440.01418.8950.0520.0520.0000.0000.0000.000
168A839ASP -1-0.727-0.81222.5870.3000.3000.0000.0000.0000.000
169A840ARG 10.8050.91326.075-0.210-0.2100.0000.0000.0000.000
170A841ILE 00.0040.00520.7710.0070.0070.0000.0000.0000.000
171A842ILE 0-0.055-0.01322.6780.0300.0300.0000.0000.0000.000
172A843ALA 00.0360.01825.921-0.003-0.0030.0000.0000.0000.000
173A844CYS 0-0.0670.01527.058-0.014-0.0140.0000.0000.0000.000
174A845LYS 10.8200.91428.457-0.420-0.4200.0000.0000.0000.000
175A846ARG 10.7780.87025.368-0.549-0.5490.0000.0000.0000.000
176A847LYS 10.8200.93332.035-0.240-0.2400.0000.0000.0000.000
177A848ASN 0-0.019-0.02934.297-0.033-0.0330.0000.0000.0000.000
178A849PRO 00.0660.03533.1910.0260.0260.0000.0000.0000.000
179A850THR 00.009-0.00132.1280.0100.0100.0000.0000.0000.000
180A851SER 0-0.0180.00030.6880.0270.0270.0000.0000.0000.000
181A852CYS 00.0070.01128.5040.0440.0440.0000.0000.0000.000
182A853SER 00.009-0.00327.3260.0260.0260.0000.0000.0000.000
183A854ARG 10.7980.89026.856-0.414-0.4140.0000.0000.0000.000
184A855ARG 10.7580.85321.086-0.802-0.8020.0000.0000.0000.000
185A856PHE 00.0620.03122.8570.0680.0680.0000.0000.0000.000
186A857TYR 0-0.088-0.02222.467-0.006-0.0060.0000.0000.0000.000
187A858GLN 00.0000.00921.0720.0320.0320.0000.0000.0000.000
188A859LEU 00.0550.02118.3310.0960.0960.0000.0000.0000.000
189A860THR 00.0510.00917.3340.0500.0500.0000.0000.0000.000
190A861LYS 10.7300.87317.888-0.449-0.4490.0000.0000.0000.000
191A862LEU 00.0120.02513.8350.0060.0060.0000.0000.0000.000
192A863LEU 00.0270.03613.0500.1830.1830.0000.0000.0000.000
193A864ASP -1-0.699-0.82213.0020.2250.2250.0000.0000.0000.000
194A865SER 0-0.075-0.03613.0200.0010.0010.0000.0000.0000.000
195A866VAL 00.0380.0187.4510.2050.2050.0000.0000.0000.000
196A867GLN 00.0220.0068.820-0.275-0.2750.0000.0000.0000.000
197A868PRO 00.0040.00510.942-0.259-0.2590.0000.0000.0000.000
198A869ILE 00.0050.0095.726-0.088-0.0880.0000.0000.0000.000
199A870ALA 00.0440.0146.5880.3160.3160.0000.0000.0000.000
200A871ARG 10.7940.9147.234-0.042-0.0420.0000.0000.0000.000
201A872GLU -1-0.710-0.7989.2240.7660.7660.0000.0000.0000.000
202A873LEU 0-0.001-0.0012.949-1.894-0.3230.173-0.455-1.2880.003
203A874HIS 00.0210.0193.451-7.994-5.7830.091-0.746-1.556-0.005
204A875GLN 00.0060.0006.529-0.113-0.1130.0000.0000.0000.000
205A876PHE 00.0190.0182.870-0.7600.0540.211-0.141-0.8830.001
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