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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: 4N88N

Calculation Name: 3B66-A-MD59-10700ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[(1r,2s)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

ligand 3-letter code: B66

PDB ID: 3B66

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 B66=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12821453.868187
FMO2-HF: Nuclear repulsion 12581710.214324
FMO2-HF: Total energy -239743.653863
FMO2-MP2: Total energy -240383.546431


3D Structure
Snapshot
 
Ligand structure

B66

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.
-137.238-84.88481.013-39.269-94.103-0.056


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B66 )


Summations of interaction energy for fragment #2032(B:2703:B66 )
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.
-137.238-84.88481.013-39.269-94.1030.056
Interaction energy analysis for fragmet #2032(B:2703:B66 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : -0.014
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 00.0550.00626.771-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.033-0.01520.5020.0560.0560.0000.0000.0000.000
3A674LEU 00.004-0.00220.3290.0860.0860.0000.0000.0000.000
4A675ASN 00.0170.03121.0840.1090.1090.0000.0000.0000.000
5A676VAL 00.0160.01420.8930.0050.0050.0000.0000.0000.000
6A677LEU 00.000-0.00117.2200.0530.0530.0000.0000.0000.000
7A678GLU -1-0.727-0.80216.6921.2371.2370.0000.0000.0000.000
8A679ALA 00.0040.02317.5330.0340.0340.0000.0000.0000.000
9A680ILE 00.0140.02416.022-0.063-0.0630.0000.0000.0000.000
10A681GLU -1-0.697-0.78710.5123.1153.1150.0000.0000.0000.000
11A682PRO 0-0.0160.0129.553-0.239-0.2390.0000.0000.0000.000
12A683GLY 00.0400.04111.2130.3530.3530.0000.0000.0000.000
13A684VAL 0-0.0220.00410.0480.3560.3560.0000.0000.0000.000
14A685VAL 0-0.0470.0026.765-0.507-0.5070.0000.0000.0000.000
15A686CYS 00.0180.0157.7980.6310.6310.0000.0000.0000.000
16A687ALA 00.004-0.0156.730-0.623-0.6230.0000.0000.0000.000
17A688GLY 00.0210.0337.876-0.490-0.4900.0000.0000.0000.000
18A689HIS 10.8140.9189.4212.6832.6830.0000.0000.0000.000
19A690ASP -1-0.720-0.78611.387-0.982-0.9820.0000.0000.0000.000
20A691ASN 0-0.031-0.03212.759-0.154-0.1540.0000.0000.0000.000
21A692ASN 00.0050.02416.1830.2720.2720.0000.0000.0000.000
22A693GLN 00.0350.06416.9240.0970.0970.0000.0000.0000.000
23A694PRO 00.0340.02317.210-0.070-0.0700.0000.0000.0000.000
24A695ASP -1-0.788-0.83013.086-1.388-1.3880.0000.0000.0000.000
25A696SER 00.0090.00512.7370.0520.0520.0000.0000.0000.000
26A697PHE 00.0430.0217.426-0.388-0.3880.0000.0000.0000.000
27A698ALA 00.0330.0158.204-0.820-0.8200.0000.0000.0000.000
28A699ALA 00.0430.0398.737-0.969-0.9690.0000.0000.0000.000
29A700LEU 0-0.025-0.0077.615-0.299-0.2990.0000.0000.0000.000
30A701LEU 0-0.011-0.0092.699-1.663-1.0720.358-0.122-0.8270.000
31A702SER 0-0.028-0.0103.869-3.637-3.4480.001-0.059-0.1320.000
32A703SER 00.0400.0146.080-0.320-0.3200.0000.0000.0000.000
33A704LEU 0-0.026-0.0012.315-4.213-0.8022.632-1.393-4.6500.013
34A705ASN 00.0110.0221.682-35.620-37.93219.661-8.611-8.739-0.070
35A706GLU -1-0.696-0.7683.098-2.543-2.6550.1080.554-0.5500.001
36A707LEU 00.0060.0052.482-0.4511.1700.408-0.366-1.6630.000
37A708GLY 00.0390.0122.646-1.3970.6430.877-1.171-1.747-0.003
38A709GLU -1-0.717-0.8093.012-0.786-1.1550.1840.796-0.6110.001
39A710ARG 10.7830.8746.4954.4034.4030.0000.0000.0000.000
40A711GLN 00.0170.0022.329-8.224-5.7882.751-1.898-3.289-0.005
41A712LEU 0-0.0090.0185.8541.3881.3880.0000.0000.0000.000
42A713VAL 00.0060.0087.8780.8230.8230.0000.0000.0000.000
43A714HIS 10.8320.9059.0730.3290.3290.0000.0000.0000.000
44A715VAL 00.0020.0087.4570.3410.3410.0000.0000.0000.000
45A716VAL 00.0140.00310.1070.2420.2420.0000.0000.0000.000
46A717LYS 10.8200.90012.1330.2130.2130.0000.0000.0000.000
47A718TRP 0-0.020-0.01111.4260.1620.1620.0000.0000.0000.000
48A719ALA 00.0240.00812.436-0.007-0.0070.0000.0000.0000.000
49A720LYS 10.8300.91014.555-0.718-0.7180.0000.0000.0000.000
50A721ALA 00.0070.02517.192-0.073-0.0730.0000.0000.0000.000
51A722LEU 00.0220.03715.377-0.030-0.0300.0000.0000.0000.000
52A723PRO 00.0100.01218.978-0.072-0.0720.0000.0000.0000.000
53A724GLY 00.0260.01720.8980.0880.0880.0000.0000.0000.000
54A725PHE 00.0120.00913.100-0.020-0.0200.0000.0000.0000.000
55A726ARG 10.7910.87718.810-0.597-0.5970.0000.0000.0000.000
56A727ASN 0-0.0050.01820.970-0.026-0.0260.0000.0000.0000.000
57A728LEU 0-0.0080.01415.860-0.016-0.0160.0000.0000.0000.000
58A729HIS 10.8800.95018.811-0.760-0.7600.0000.0000.0000.000
59A730VAL 00.0340.01617.4530.1260.1260.0000.0000.0000.000
60A731ASP -1-0.755-0.84215.5370.7270.7270.0000.0000.0000.000
61A732ASP -1-0.709-0.82413.8361.3341.3340.0000.0000.0000.000
62A733GLN 00.0010.00913.0500.1900.1900.0000.0000.0000.000
63A734MET 0-0.0150.01510.5010.1290.1290.0000.0000.0000.000
64A735ALA 0-0.0080.0019.2530.4570.4570.0000.0000.0000.000
65A736VAL 0-0.006-0.0038.3240.8210.8210.0000.0000.0000.000
66A737ILE 00.0130.0227.6120.4790.4790.0000.0000.0000.000
67A738GLN 00.0170.0184.9240.8330.915-0.001-0.005-0.0760.000
68A739TYR 00.006-0.0053.4434.7995.5070.072-0.223-0.5570.000
69A740SER 00.009-0.0075.4510.1860.249-0.001-0.003-0.0600.000
70A741TRP 0-0.0120.0032.504-10.565-3.7174.795-2.169-9.474-0.001
71A742MET 0-0.028-0.0022.535-10.454-4.7155.539-2.694-8.5840.015
72A743GLY 00.0250.0113.3601.5531.8360.0440.058-0.3840.000
73A744LEU 0-0.036-0.0176.2270.2410.2410.0000.0000.0000.000
74A745MET 0-0.0660.0042.260-5.424-1.9655.544-1.911-7.0930.015
75A746VAL 00.0310.0132.6771.8155.0881.436-1.656-3.0540.009
76A747PHE 0-0.002-0.0103.436-0.562-0.4110.0630.081-0.2950.002
77A748ALA 00.016-0.0025.366-0.852-0.833-0.001-0.006-0.0110.000
78A749MET 0-0.0240.0212.531-5.679-3.3922.996-1.506-3.7770.016
79A750GLY 00.0530.0264.451-2.911-2.7320.003-0.050-0.1310.000
80A751TRP 00.0100.0007.291-0.985-0.9850.0000.0000.0000.000
81A752ARG 10.7960.9072.284-17.326-18.4943.560-0.805-1.5870.013
82A753SER 00.010-0.0086.957-1.124-1.1240.0000.0000.0000.000
83A754PHE 0-0.0400.0119.657-0.652-0.6520.0000.0000.0000.000
84A755THR 00.005-0.00611.392-0.407-0.4070.0000.0000.0000.000
85A756ASN 00.0160.0299.953-0.786-0.7860.0000.0000.0000.000
86A757VAL 00.0230.02811.639-0.298-0.2980.0000.0000.0000.000
87A758ASN 00.0520.04314.400-0.026-0.0260.0000.0000.0000.000
88A759SER 00.013-0.01111.829-0.012-0.0120.0000.0000.0000.000
89A760ARG 10.7830.90812.903-0.718-0.7180.0000.0000.0000.000
90A761MET 00.0000.03511.633-0.351-0.3510.0000.0000.0000.000
91A762LEU 0-0.024-0.0055.8540.2900.2900.0000.0000.0000.000
92A763TYR 00.028-0.0057.292-0.997-0.9970.0000.0000.0000.000
93A764PHE 00.0170.0072.789-1.7752.1362.440-1.480-4.8720.011
94A765ALA 00.0360.0214.2401.5911.9260.003-0.053-0.2850.000
95A766PRO 00.0440.0317.058-0.210-0.2100.0000.0000.0000.000
96A767ASP -1-0.740-0.8209.376-1.522-1.5220.0000.0000.0000.000
97A768LEU 0-0.023-0.0105.529-0.690-0.6900.0000.0000.0000.000
98A769VAL 00.0340.0258.1750.7600.7600.0000.0000.0000.000
99A770PHE 00.026-0.0057.141-0.512-0.5120.0000.0000.0000.000
100A771ASN 0-0.0090.01310.3700.3110.3110.0000.0000.0000.000
101A772GLU -1-0.702-0.80112.7650.3380.3380.0000.0000.0000.000
102A773TYR 0-0.0130.00614.455-0.110-0.1100.0000.0000.0000.000
103A774ARG 10.8080.89210.8340.5930.5930.0000.0000.0000.000
104A775MET 0-0.020-0.0049.229-0.364-0.3640.0000.0000.0000.000
105A776HIS 10.8180.92910.3100.5260.5260.0000.0000.0000.000
106A777LYS 10.7920.89911.7591.3591.3590.0000.0000.0000.000
107A778SER 00.0310.0016.043-0.259-0.2590.0000.0000.0000.000
108A779ARG 10.7260.8506.8882.1392.1390.0000.0000.0000.000
109A780MET 00.0300.0442.997-2.440-0.9570.394-0.517-1.3600.005
110A781TYR 00.009-0.0017.8920.8760.8760.0000.0000.0000.000
111A782SER 0-0.016-0.01810.6040.4290.4290.0000.0000.0000.000
112A783GLN 00.0620.0326.1890.1240.1240.0000.0000.0000.000
113A784CYS 0-0.063-0.0186.6360.7800.7800.0000.0000.0000.000
114A785VAL 00.0340.0187.5900.3670.3670.0000.0000.0000.000
115A786ARG 10.7900.8929.045-1.555-1.5550.0000.0000.0000.000
116A787MET 0-0.0050.0032.910-1.0090.8480.803-0.988-1.6710.011
117A788ARG 10.7990.8867.507-0.997-0.9970.0000.0000.0000.000
118A789HIS 10.8190.89910.264-1.763-1.7630.0000.0000.0000.000
119A790LEU 00.0170.0107.117-0.103-0.1030.0000.0000.0000.000
120A791SER 00.016-0.0199.0870.0780.0780.0000.0000.0000.000
121A792GLN 00.0240.03010.719-0.407-0.4070.0000.0000.0000.000
122A793GLU -1-0.689-0.79413.8281.3531.3530.0000.0000.0000.000
123A794PHE 00.0140.0119.332-0.226-0.2260.0000.0000.0000.000
124A795GLY 00.0420.04114.729-0.159-0.1590.0000.0000.0000.000
125A796TRP 0-0.035-0.02117.139-0.111-0.1110.0000.0000.0000.000
126A797LEU 0-0.031-0.00317.151-0.151-0.1510.0000.0000.0000.000
127A798GLN 00.0290.03819.834-0.042-0.0420.0000.0000.0000.000
128A799ILE 0-0.0420.00715.647-0.060-0.0600.0000.0000.0000.000
129A800THR 00.0440.01517.6600.0570.0570.0000.0000.0000.000
130A801PRO 00.0250.00316.0540.1480.1480.0000.0000.0000.000
131A802GLN 00.0300.01216.4520.1710.1710.0000.0000.0000.000
132A803GLU -1-0.751-0.81718.6031.4271.4270.0000.0000.0000.000
133A804PHE 00.0260.0169.1310.0880.0880.0000.0000.0000.000
134A805LEU 0-0.0040.00813.5990.2070.2070.0000.0000.0000.000
135A806CYS 00.0330.02414.9850.0120.0120.0000.0000.0000.000
136A807MET 0-0.059-0.00614.3290.0040.0040.0000.0000.0000.000
137A808LYS 10.8060.8868.746-3.206-3.2060.0000.0000.0000.000
138A809ALA 0-0.0080.00012.6070.0780.0780.0000.0000.0000.000
139A810LEU 00.002-0.01115.333-0.028-0.0280.0000.0000.0000.000
140A811LEU 00.0070.0199.2350.0040.0040.0000.0000.0000.000
141A812LEU 00.0090.03410.1190.2440.2440.0000.0000.0000.000
142A813PHE 0-0.0080.00311.7460.0480.0480.0000.0000.0000.000
143A814SER 0-0.007-0.00412.540-0.298-0.2980.0000.0000.0000.000
144A815ILE 0-0.0250.0057.604-0.027-0.0270.0000.0000.0000.000
145A816ILE 00.0260.04311.4730.0830.0830.0000.0000.0000.000
146A817PRO 00.0350.02313.022-0.016-0.0160.0000.0000.0000.000
147A818VAL 0-0.0010.02114.579-0.118-0.1180.0000.0000.0000.000
148A819ASP -1-0.770-0.79717.6050.6400.6400.0000.0000.0000.000
149A820GLY 00.0500.04518.081-0.085-0.0850.0000.0000.0000.000
150A821LEU 0-0.0260.00113.9740.0060.0060.0000.0000.0000.000
151A822LYS 10.7930.88517.614-0.854-0.8540.0000.0000.0000.000
152A823ASN 0-0.062-0.01719.816-0.098-0.0980.0000.0000.0000.000
153A824GLN 00.0330.01618.0010.0990.0990.0000.0000.0000.000
154A825LYS 10.8190.91720.903-0.543-0.5430.0000.0000.0000.000
155A826PHE 00.0760.02721.6820.0170.0170.0000.0000.0000.000
156A827PHE 00.0510.03814.2710.0030.0030.0000.0000.0000.000
157A828ASP -1-0.711-0.80119.3981.1481.1480.0000.0000.0000.000
158A829GLU -1-0.699-0.78021.5970.7780.7780.0000.0000.0000.000
159A830LEU 0-0.0350.01318.187-0.001-0.0010.0000.0000.0000.000
160A831ARG 10.8360.89216.722-1.652-1.6520.0000.0000.0000.000
161A832MET 0-0.0610.01019.8380.0020.0020.0000.0000.0000.000
162A833ASN 00.012-0.00223.250-0.015-0.0150.0000.0000.0000.000
163A834TYR 00.027-0.01419.3530.0240.0240.0000.0000.0000.000
164A835ILE 0-0.0200.00821.1860.0490.0490.0000.0000.0000.000
165A836LYS 10.7520.89222.918-0.996-0.9960.0000.0000.0000.000
166A837GLU -1-0.667-0.78223.0060.9070.9070.0000.0000.0000.000
167A838LEU 00.0550.02519.234-0.011-0.0110.0000.0000.0000.000
168A839ASP -1-0.723-0.78822.7190.9880.9880.0000.0000.0000.000
169A840ARG 10.7470.88526.113-0.879-0.8790.0000.0000.0000.000
170A841ILE 00.0080.01221.213-0.048-0.0480.0000.0000.0000.000
171A842ILE 0-0.0050.01522.704-0.025-0.0250.0000.0000.0000.000
172A843ALA 00.025-0.00325.880-0.042-0.0420.0000.0000.0000.000
173A844CYS 0-0.0580.00727.524-0.073-0.0730.0000.0000.0000.000
174A845LYS 10.7860.90328.702-0.672-0.6720.0000.0000.0000.000
175A846ARG 10.8320.90925.279-1.003-1.0030.0000.0000.0000.000
176A847LYS 10.8460.94231.941-0.473-0.4730.0000.0000.0000.000
177A848ASN 0-0.0080.00334.825-0.008-0.0080.0000.0000.0000.000
178A849PRO 00.0460.02133.1840.0420.0420.0000.0000.0000.000
179A850THR 0-0.016-0.00232.2040.0370.0370.0000.0000.0000.000
180A851SER 00.0070.01230.5270.0560.0560.0000.0000.0000.000
181A852CYS 0-0.0270.01128.4380.0590.0590.0000.0000.0000.000
182A853SER 00.0340.02427.3560.0750.0750.0000.0000.0000.000
183A854ARG 10.8340.93426.673-0.720-0.7200.0000.0000.0000.000
184A855ARG 10.7710.87620.974-1.269-1.2690.0000.0000.0000.000
185A856PHE 00.0590.02922.4740.1030.1030.0000.0000.0000.000
186A857TYR 0-0.0320.00722.4140.0830.0830.0000.0000.0000.000
187A858GLN 00.0110.01421.1360.0930.0930.0000.0000.0000.000
188A859LEU 00.0430.02718.2990.1410.1410.0000.0000.0000.000
189A860THR 00.016-0.00717.2470.1560.1560.0000.0000.0000.000
190A861LYS 10.7890.91217.728-1.065-1.0650.0000.0000.0000.000
191A862LEU 00.0260.02313.5040.0480.0480.0000.0000.0000.000
192A863LEU 00.0010.02413.0370.2450.2450.0000.0000.0000.000
193A864ASP -1-0.696-0.81712.9921.8901.8900.0000.0000.0000.000
194A865SER 0-0.088-0.03112.9920.0730.0730.0000.0000.0000.000
195A866VAL 00.0580.0347.3870.0800.0800.0000.0000.0000.000
196A867GLN 00.0240.0268.7840.6540.6540.0000.0000.0000.000
197A868PRO 0-0.032-0.01310.7600.0940.0940.0000.0000.0000.000
198A869ILE 0-0.0140.0055.497-0.188-0.1880.0000.0000.0000.000
199A870ALA 00.0410.0126.4550.1200.1200.0000.0000.0000.000
200A871ARG 10.7900.9157.415-1.611-1.6110.0000.0000.0000.000
201A872GLU -1-0.693-0.7889.2900.6330.6330.0000.0000.0000.000
202A873LEU 00.0220.0162.747-3.064-1.2480.451-0.628-1.6380.005
203A874HIS 0-0.0030.0153.609-1.5020.2780.136-0.413-1.5040.001
204A875GLN 00.0110.0126.432-1.764-1.7640.0000.0000.0000.000
205A876PHE 0-0.044-0.0083.109-1.054-0.3240.073-0.130-0.6720.000
206A877THR 00.025-0.0192.222-8.712-6.4634.441-1.963-4.728-0.011
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