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: 598VZ

Calculation Name: 3B68-A-MD59-10600ps

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 -12837238.323926
FMO2-HF: Nuclear repulsion 12597379.061956
FMO2-HF: Total energy -239859.261969
FMO2-MP2: Total energy -240499.433165


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.
-140.970-84.80390.983-42.644-104.5130.000


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.
-140.97-84.80390.983-42.644-104.5131.7347234759768E-17
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 : 0.001 / q_NPA : -0.054
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 00.025-0.00926.614-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.064-0.02419.9950.0360.0360.0000.0000.0000.000
3A674LEU 0-0.026-0.02019.9810.0430.0430.0000.0000.0000.000
4A675ASN 00.0190.02920.8720.1250.1250.0000.0000.0000.000
5A676VAL 00.0310.03020.6560.0370.0370.0000.0000.0000.000
6A677LEU 0-0.0120.00017.0040.0350.0350.0000.0000.0000.000
7A678GLU -1-0.676-0.80216.6900.9350.9350.0000.0000.0000.000
8A679ALA 00.0160.03318.0080.0700.0700.0000.0000.0000.000
9A680ILE 0-0.033-0.00415.966-0.002-0.0020.0000.0000.0000.000
10A681GLU -1-0.711-0.78210.7652.2372.2370.0000.0000.0000.000
11A682PRO 0-0.0050.01610.254-0.067-0.0670.0000.0000.0000.000
12A683GLY 00.0200.03311.5870.3810.3810.0000.0000.0000.000
13A684VAL 0-0.0200.0039.9420.3790.3790.0000.0000.0000.000
14A685VAL 0-0.052-0.0026.737-0.572-0.5720.0000.0000.0000.000
15A686CYS 0-0.0280.0027.2600.8470.8470.0000.0000.0000.000
16A687ALA 0-0.014-0.0196.188-0.569-0.5690.0000.0000.0000.000
17A688GLY 00.0210.0247.458-0.609-0.6090.0000.0000.0000.000
18A689HIS 10.8120.9269.3150.4210.4210.0000.0000.0000.000
19A690ASP -1-0.703-0.79711.3040.0600.0600.0000.0000.0000.000
20A691ASN 0-0.014-0.01912.4940.0610.0610.0000.0000.0000.000
21A692ASN 00.0430.05215.9740.1010.1010.0000.0000.0000.000
22A693GLN 00.0020.03616.7360.0310.0310.0000.0000.0000.000
23A694PRO 00.0010.00417.1640.0420.0420.0000.0000.0000.000
24A695ASP -1-0.776-0.82713.6110.1890.1890.0000.0000.0000.000
25A696SER 0-0.009-0.00612.7180.0020.0020.0000.0000.0000.000
26A697PHE 00.013-0.0107.448-0.074-0.0740.0000.0000.0000.000
27A698ALA 00.0100.0058.384-0.369-0.3690.0000.0000.0000.000
28A699ALA 00.0220.0288.740-0.651-0.6510.0000.0000.0000.000
29A700LEU 0-0.025-0.0087.725-0.074-0.0740.0000.0000.0000.000
30A701LEU 0-0.013-0.0022.785-0.743-0.1720.210-0.116-0.665-0.001
31A702SER 0-0.0010.0024.063-3.030-2.8620.000-0.042-0.1260.000
32A703SER 00.001-0.0026.050-0.253-0.2530.0000.0000.0000.000
33A704LEU 0-0.0100.0042.894-5.010-0.7161.822-1.375-4.7410.010
34A705ASN 00.0140.0261.674-32.620-35.89421.473-9.152-9.047-0.065
35A706GLU -1-0.720-0.8043.052-0.495-1.2890.1331.208-0.5470.001
36A707LEU 0-0.016-0.0032.314-2.025-0.0031.373-0.653-2.7430.001
37A708GLY 00.0360.0072.683-1.8900.1360.813-1.039-1.800-0.004
38A709GLU -1-0.716-0.8333.0910.8880.7370.1700.620-0.6390.001
39A710ARG 10.8030.8886.4721.9711.9710.0000.0000.0000.000
40A711GLN 00.003-0.0172.458-1.8880.5372.402-1.495-3.3330.000
41A712LEU 0-0.0250.0166.0630.5430.5430.0000.0000.0000.000
42A713VAL 0-0.0050.0048.4140.1830.1830.0000.0000.0000.000
43A714HIS 10.8080.9039.267-0.193-0.1930.0000.0000.0000.000
44A715VAL 00.0120.0067.7450.1370.1370.0000.0000.0000.000
45A716VAL 00.0110.0029.947-0.062-0.0620.0000.0000.0000.000
46A717LYS 10.8030.90312.2300.2650.2650.0000.0000.0000.000
47A718TRP 00.0050.00711.5910.0320.0320.0000.0000.0000.000
48A719ALA 00.0280.01212.5540.0080.0080.0000.0000.0000.000
49A720LYS 10.8480.92613.3800.6670.6670.0000.0000.0000.000
50A721ALA 0-0.0370.00216.7040.0210.0210.0000.0000.0000.000
51A722LEU 00.0240.03615.4800.0950.0950.0000.0000.0000.000
52A723PRO 00.0240.00719.055-0.098-0.0980.0000.0000.0000.000
53A724GLY 00.0670.04220.718-0.021-0.0210.0000.0000.0000.000
54A725PHE 00.0110.01912.117-0.067-0.0670.0000.0000.0000.000
55A726ARG 10.8070.89617.7630.2020.2020.0000.0000.0000.000
56A727ASN 0-0.0040.00619.9880.0270.0270.0000.0000.0000.000
57A728LEU 00.0170.02714.178-0.016-0.0160.0000.0000.0000.000
58A729HIS 10.8630.93616.5250.5260.5260.0000.0000.0000.000
59A730VAL 00.0120.00915.384-0.097-0.0970.0000.0000.0000.000
60A731ASP -1-0.719-0.81812.892-0.701-0.7010.0000.0000.0000.000
61A732ASP -1-0.711-0.82311.318-0.963-0.9630.0000.0000.0000.000
62A733GLN 0-0.027-0.01511.114-0.141-0.1410.0000.0000.0000.000
63A734MET 0-0.0040.0198.166-0.122-0.1220.0000.0000.0000.000
64A735ALA 0-0.024-0.0067.069-0.539-0.5390.0000.0000.0000.000
65A736VAL 00.0150.0106.313-0.901-0.9010.0000.0000.0000.000
66A737ILE 00.0060.0256.953-0.503-0.5030.0000.0000.0000.000
67A738GLN 00.007-0.0103.076-1.518-0.9820.034-0.082-0.4890.000
68A739TYR 00.007-0.0062.421-8.356-7.3192.110-1.258-1.889-0.018
69A740SER 0-0.005-0.0094.375-1.097-0.939-0.001-0.004-0.1530.000
70A741TRP 00.0070.0042.881-5.2290.5076.202-2.046-9.8920.000
71A742MET 0-0.0090.0082.337-0.8782.0426.536-2.136-7.3210.003
72A743GLY 00.0370.0083.2975.0455.2060.0570.122-0.3390.000
73A744LEU 0-0.033-0.0206.3621.7351.7350.0000.0000.0000.000
74A745MET 0-0.0590.0122.372-4.456-0.9386.302-2.201-7.6180.022
75A746VAL 00.0150.0072.7092.8865.9792.694-1.693-4.0940.008
76A747PHE 00.0240.0143.287-0.218-0.3650.0990.368-0.3200.002
77A748ALA 00.0210.0085.038-0.593-0.603-0.001-0.0060.0170.000
78A749MET 0-0.0240.0212.467-6.849-3.2992.422-1.869-4.1040.016
79A750GLY 00.0640.0324.562-2.321-2.1500.000-0.028-0.1430.000
80A751TRP 00.0100.0027.434-0.928-0.9280.0000.0000.0000.000
81A752ARG 10.8020.9082.840-15.499-13.7940.383-0.764-1.3250.008
82A753SER 0-0.014-0.0237.084-0.784-0.7840.0000.0000.0000.000
83A754PHE 0-0.0130.0299.684-0.650-0.6500.0000.0000.0000.000
84A755THR 0-0.010-0.00711.993-0.368-0.3680.0000.0000.0000.000
85A756ASN 0-0.0160.01411.099-0.002-0.0020.0000.0000.0000.000
86A757VAL 00.0200.02411.246-0.276-0.2760.0000.0000.0000.000
87A758ASN 00.0170.03814.017-0.067-0.0670.0000.0000.0000.000
88A759SER 00.002-0.01811.946-0.051-0.0510.0000.0000.0000.000
89A760ARG 10.7720.89813.007-1.204-1.2040.0000.0000.0000.000
90A761MET 0-0.055-0.01311.664-0.260-0.2600.0000.0000.0000.000
91A762LEU 00.0080.0065.8490.1460.1460.0000.0000.0000.000
92A763TYR 00.024-0.0066.987-0.655-0.6550.0000.0000.0000.000
93A764PHE 0-0.005-0.0112.637-4.0520.5724.677-2.474-6.8270.020
94A765ALA 00.0490.0343.3891.2201.8730.0730.008-0.734-0.001
95A766PRO 00.0310.0186.133-0.350-0.3500.0000.0000.0000.000
96A767ASP -1-0.725-0.8279.2190.3420.3420.0000.0000.0000.000
97A768LEU 0-0.012-0.0115.367-0.634-0.6340.0000.0000.0000.000
98A769VAL 00.0250.0216.9711.1541.1540.0000.0000.0000.000
99A770PHE 00.006-0.0147.701-0.464-0.4640.0000.0000.0000.000
100A771ASN 00.0150.01110.1930.1860.1860.0000.0000.0000.000
101A772GLU -1-0.688-0.79512.5341.2921.2920.0000.0000.0000.000
102A773TYR 0-0.025-0.01814.296-0.063-0.0630.0000.0000.0000.000
103A774ARG 10.8290.91711.028-1.150-1.1500.0000.0000.0000.000
104A775MET 0-0.0220.0129.331-0.182-0.1820.0000.0000.0000.000
105A776HIS 10.8000.90410.797-0.447-0.4470.0000.0000.0000.000
106A777LYS 10.8210.92311.522-0.024-0.0240.0000.0000.0000.000
107A778SER 00.032-0.0096.363-0.463-0.4630.0000.0000.0000.000
108A779ARG 10.8090.8977.0790.7440.7440.0000.0000.0000.000
109A780MET 00.0340.0712.845-2.456-1.2180.341-0.454-1.1260.005
110A781TYR 0-0.022-0.0248.2940.6320.6320.0000.0000.0000.000
111A782SER 0-0.076-0.05011.0490.2120.2120.0000.0000.0000.000
112A783GLN 00.0620.0175.8320.1830.1830.0000.0000.0000.000
113A784CYS 0-0.024-0.0166.9600.8090.8090.0000.0000.0000.000
114A785VAL 00.0260.0177.8550.1540.1540.0000.0000.0000.000
115A786ARG 10.7540.8709.063-1.078-1.0780.0000.0000.0000.000
116A787MET 00.0070.0113.402-0.9270.6610.807-0.864-1.5320.009
117A788ARG 10.8520.9267.351-1.612-1.6120.0000.0000.0000.000
118A789HIS 10.7840.89710.086-1.681-1.6810.0000.0000.0000.000
119A790LEU 0-0.005-0.0017.753-0.159-0.1590.0000.0000.0000.000
120A791SER 00.032-0.0159.0180.0490.0490.0000.0000.0000.000
121A792GLN 00.0040.00310.626-0.404-0.4040.0000.0000.0000.000
122A793GLU -1-0.708-0.79213.7790.9490.9490.0000.0000.0000.000
123A794PHE 00.0160.0119.493-0.253-0.2530.0000.0000.0000.000
124A795GLY 00.0390.04014.961-0.154-0.1540.0000.0000.0000.000
125A796TRP 0-0.047-0.01316.943-0.140-0.1400.0000.0000.0000.000
126A797LEU 0-0.0050.00617.258-0.151-0.1510.0000.0000.0000.000
127A798GLN 00.0280.04519.957-0.102-0.1020.0000.0000.0000.000
128A799ILE 0-0.0420.00315.408-0.077-0.0770.0000.0000.0000.000
129A800THR 00.0440.02717.9250.1250.1250.0000.0000.0000.000
130A801PRO 00.005-0.00316.1640.0990.0990.0000.0000.0000.000
131A802GLN 00.0000.00516.5180.0680.0680.0000.0000.0000.000
132A803GLU -1-0.684-0.80418.3680.8670.8670.0000.0000.0000.000
133A804PHE 0-0.0100.0009.212-0.034-0.0340.0000.0000.0000.000
134A805LEU 0-0.0120.00613.5190.0620.0620.0000.0000.0000.000
135A806CYS 0-0.0070.02714.916-0.131-0.1310.0000.0000.0000.000
136A807MET 00.0120.05814.195-0.143-0.1430.0000.0000.0000.000
137A808LYS 10.8000.8778.373-2.280-2.2800.0000.0000.0000.000
138A809ALA 0-0.003-0.00412.292-0.251-0.2510.0000.0000.0000.000
139A810LEU 00.016-0.00215.112-0.243-0.2430.0000.0000.0000.000
140A811LEU 0-0.0050.0139.334-0.254-0.2540.0000.0000.0000.000
141A812LEU 0-0.0080.02910.062-0.513-0.5130.0000.0000.0000.000
142A813PHE 0-0.0120.00211.324-0.443-0.4430.0000.0000.0000.000
143A814SER 00.0110.00012.2630.2450.2450.0000.0000.0000.000
144A815ILE 0-0.0210.0056.3750.0180.0180.0000.0000.0000.000
145A816ILE 00.0210.03510.160-0.219-0.2190.0000.0000.0000.000
146A817PRO 00.0180.01710.7490.0190.0190.0000.0000.0000.000
147A818VAL 00.0080.03112.4640.1190.1190.0000.0000.0000.000
148A819ASP -1-0.720-0.79715.159-0.526-0.5260.0000.0000.0000.000
149A820GLY 00.0600.05515.7530.0720.0720.0000.0000.0000.000
150A821LEU 0-0.016-0.00111.496-0.038-0.0380.0000.0000.0000.000
151A822LYS 10.8040.89015.2230.6910.6910.0000.0000.0000.000
152A823ASN 0-0.0230.01117.5110.0960.0960.0000.0000.0000.000
153A824GLN 00.0070.00616.160-0.088-0.0880.0000.0000.0000.000
154A825LYS 10.8680.92618.8720.2420.2420.0000.0000.0000.000
155A826PHE 00.0160.00320.3100.0380.0380.0000.0000.0000.000
156A827PHE 00.0470.02413.0270.0360.0360.0000.0000.0000.000
157A828ASP -1-0.693-0.79418.020-0.376-0.3760.0000.0000.0000.000
158A829GLU -1-0.728-0.78520.380-0.039-0.0390.0000.0000.0000.000
159A830LEU 0-0.0030.01917.1630.0500.0500.0000.0000.0000.000
160A831ARG 10.8190.87316.3130.2740.2740.0000.0000.0000.000
161A832MET 0-0.0140.02319.2900.0840.0840.0000.0000.0000.000
162A833ASN 0-0.025-0.02723.0150.0360.0360.0000.0000.0000.000
163A834TYR 00.020-0.01519.2610.1040.1040.0000.0000.0000.000
164A835ILE 0-0.0210.00020.4380.1000.1000.0000.0000.0000.000
165A836LYS 10.8160.92022.684-0.048-0.0480.0000.0000.0000.000
166A837GLU -1-0.652-0.79822.5300.2940.2940.0000.0000.0000.000
167A838LEU 00.0470.00318.9190.0600.0600.0000.0000.0000.000
168A839ASP -1-0.714-0.81522.5830.2900.2900.0000.0000.0000.000
169A840ARG 10.7540.88826.055-0.211-0.2110.0000.0000.0000.000
170A841ILE 0-0.0380.00120.8610.0070.0070.0000.0000.0000.000
171A842ILE 00.0180.02222.5140.0300.0300.0000.0000.0000.000
172A843ALA 00.0410.01425.734-0.003-0.0030.0000.0000.0000.000
173A844CYS 0-0.0420.03327.156-0.015-0.0150.0000.0000.0000.000
174A845LYS 10.7840.90228.677-0.422-0.4220.0000.0000.0000.000
175A846ARG 10.8070.89525.227-0.562-0.5620.0000.0000.0000.000
176A847LYS 10.8190.93231.945-0.246-0.2460.0000.0000.0000.000
177A848ASN 0-0.007-0.00234.486-0.037-0.0370.0000.0000.0000.000
178A849PRO 00.0330.02233.1200.0260.0260.0000.0000.0000.000
179A850THR 0-0.033-0.01432.0170.0080.0080.0000.0000.0000.000
180A851SER 0-0.0130.00830.4600.0330.0330.0000.0000.0000.000
181A852CYS 00.0010.00528.3050.0430.0430.0000.0000.0000.000
182A853SER 0-0.021-0.01227.1880.0210.0210.0000.0000.0000.000
183A854ARG 10.8050.90526.731-0.436-0.4360.0000.0000.0000.000
184A855ARG 10.7570.85621.034-0.832-0.8320.0000.0000.0000.000
185A856PHE 00.0510.02722.6900.0580.0580.0000.0000.0000.000
186A857TYR 00.0020.00422.287-0.012-0.0120.0000.0000.0000.000
187A858GLN 00.0250.02220.9390.0430.0430.0000.0000.0000.000
188A859LEU 00.0420.01618.1490.1020.1020.0000.0000.0000.000
189A860THR 00.0360.01017.1250.0610.0610.0000.0000.0000.000
190A861LYS 10.7490.88317.600-0.431-0.4310.0000.0000.0000.000
191A862LEU 00.0140.02313.6520.0090.0090.0000.0000.0000.000
192A863LEU 00.0060.03412.8640.1900.1900.0000.0000.0000.000
193A864ASP -1-0.749-0.86412.8800.1830.1830.0000.0000.0000.000
194A865SER 0-0.066-0.03613.121-0.017-0.0170.0000.0000.0000.000
195A866VAL 00.0380.0217.3280.2080.2080.0000.0000.0000.000
196A867GLN 00.0210.0028.827-0.320-0.3200.0000.0000.0000.000
197A868PRO 00.0140.01310.889-0.292-0.2920.0000.0000.0000.000
198A869ILE 0-0.0070.0145.601-0.117-0.1170.0000.0000.0000.000
199A870ALA 00.0460.0186.3850.3420.3420.0000.0000.0000.000
200A871ARG 10.7590.8807.245-0.021-0.0210.0000.0000.0000.000
201A872GLU -1-0.714-0.8119.0780.7160.7160.0000.0000.0000.000
202A873LEU 0-0.011-0.0092.666-2.116-0.3570.653-0.654-1.7570.006
203A874HIS 00.0330.0273.287-8.753-6.3370.142-0.862-1.696-0.007
204A875GLN 00.0380.0406.500-0.154-0.1540.0000.0000.0000.000
205A876PHE 00.0020.0082.966-0.6910.0240.101-0.114-0.7020.001
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