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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: 3N8VL

Calculation Name: 3RLJ-A-MD59-10800ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-3-(4-cyanophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

ligand 3-letter code: RLJ

PDB ID: 3RLJ

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 RLJ=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12790069.417771
FMO2-HF: Nuclear repulsion 12550437.197287
FMO2-HF: Total energy -239632.220483
FMO2-MP2: Total energy -240271.734674


3D Structure
Snapshot
 
Ligand structure

RLJ

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.
-120.568-70.10077.862-35.912-92.415-0.007


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


Summations of interaction energy for fragment #2032(B:2703:RLJ )
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.
-120.568-70.177.862-35.912-92.4150.007
Interaction energy analysis for fragmet #2032(B:2703:RLJ )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.034
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 10.7190.85926.879-0.708-0.7080.0000.0000.0000.000
2A673PHE 00.0840.01720.2700.0190.0190.0000.0000.0000.000
3A674LEU 00.0250.00820.4040.0630.0630.0000.0000.0000.000
4A675ASN 00.0400.03021.0630.0940.0940.0000.0000.0000.000
5A676VAL 0-0.0030.02820.516-0.001-0.0010.0000.0000.0000.000
6A677LEU 0-0.0020.00817.0190.0300.0300.0000.0000.0000.000
7A678GLU -1-0.688-0.78116.6561.1931.1930.0000.0000.0000.000
8A679ALA 00.0370.04117.8850.0250.0250.0000.0000.0000.000
9A680ILE 0-0.0140.00916.088-0.037-0.0370.0000.0000.0000.000
10A681GLU -1-0.692-0.76610.6552.9492.9490.0000.0000.0000.000
11A682PRO 0-0.0210.0289.473-0.213-0.2130.0000.0000.0000.000
12A683GLY 00.0090.03311.0160.4000.4000.0000.0000.0000.000
13A684VAL 00.0060.0179.5200.4380.4380.0000.0000.0000.000
14A685VAL 0-0.047-0.0036.682-0.578-0.5780.0000.0000.0000.000
15A686CYS 0-0.018-0.0067.2080.6270.6270.0000.0000.0000.000
16A687ALA 00.0220.0006.191-0.581-0.5810.0000.0000.0000.000
17A688GLY 00.0490.0467.358-0.562-0.5620.0000.0000.0000.000
18A689HIS 10.8000.9109.3732.3052.3050.0000.0000.0000.000
19A690ASP -1-0.727-0.80911.285-0.807-0.8070.0000.0000.0000.000
20A691ASN 0-0.009-0.03912.394-0.039-0.0390.0000.0000.0000.000
21A692ASN 00.0390.06215.9210.2260.2260.0000.0000.0000.000
22A693GLN 00.0330.06816.4910.1860.1860.0000.0000.0000.000
23A694PRO 0-0.0070.01217.3270.0200.0200.0000.0000.0000.000
24A695ASP -1-0.721-0.79913.225-1.099-1.0990.0000.0000.0000.000
25A696SER 0-0.011-0.01812.7820.0730.0730.0000.0000.0000.000
26A697PHE 00.000-0.0087.231-0.290-0.2900.0000.0000.0000.000
27A698ALA 00.0200.0068.198-0.758-0.7580.0000.0000.0000.000
28A699ALA 00.0250.0288.908-0.830-0.8300.0000.0000.0000.000
29A700LEU 0-0.043-0.0237.437-0.365-0.3650.0000.0000.0000.000
30A701LEU 0-0.016-0.0052.634-1.248-0.6560.415-0.138-0.869-0.001
31A702SER 0-0.012-0.0124.069-4.020-3.8850.000-0.036-0.0980.000
32A703SER 00.025-0.0016.180-0.154-0.1540.0000.0000.0000.000
33A704LEU 0-0.0190.0002.717-4.851-0.6361.711-1.358-4.5670.009
34A705ASN 00.0220.0181.711-34.029-34.90717.944-8.369-8.697-0.071
35A706GLU -1-0.711-0.7783.049-2.085-2.6320.1180.934-0.5040.001
36A707LEU 0-0.021-0.0072.215-0.9280.7241.291-0.603-2.3400.000
37A708GLY 00.0400.0102.598-1.1610.8510.955-1.081-1.885-0.004
38A709GLU -1-0.713-0.8353.065-0.636-0.9810.1930.802-0.6500.001
39A710ARG 10.7640.8586.4944.2094.2090.0000.0000.0000.000
40A711GLN 0-0.029-0.0322.198-8.615-7.2575.221-2.387-4.191-0.006
41A712LEU 00.0130.0225.8151.2181.2180.0000.0000.0000.000
42A713VAL 00.0270.0218.0560.7080.7080.0000.0000.0000.000
43A714HIS 10.8290.9079.1510.2090.2090.0000.0000.0000.000
44A715VAL 00.0110.0097.5440.3270.3270.0000.0000.0000.000
45A716VAL 00.0110.00610.1510.2230.2230.0000.0000.0000.000
46A717LYS 10.8050.89812.2400.3240.3240.0000.0000.0000.000
47A718TRP 0-0.0180.00511.3990.1180.1180.0000.0000.0000.000
48A719ALA 00.0330.00612.419-0.004-0.0040.0000.0000.0000.000
49A720LYS 10.8480.90814.476-0.436-0.4360.0000.0000.0000.000
50A721ALA 0-0.0020.02317.324-0.062-0.0620.0000.0000.0000.000
51A722LEU 0-0.0010.02215.370-0.012-0.0120.0000.0000.0000.000
52A723PRO 0-0.012-0.00118.960-0.076-0.0760.0000.0000.0000.000
53A724GLY 00.0450.02821.2980.0660.0660.0000.0000.0000.000
54A725PHE 00.0240.01513.443-0.012-0.0120.0000.0000.0000.000
55A726ARG 10.8010.88818.802-0.442-0.4420.0000.0000.0000.000
56A727ASN 00.0330.02721.065-0.023-0.0230.0000.0000.0000.000
57A728LEU 00.0190.03715.756-0.015-0.0150.0000.0000.0000.000
58A729HIS 10.8850.95918.285-0.594-0.5940.0000.0000.0000.000
59A730VAL 00.0530.02617.1840.1020.1020.0000.0000.0000.000
60A731ASP -1-0.737-0.84714.9730.5460.5460.0000.0000.0000.000
61A732ASP -1-0.727-0.82313.3401.0611.0610.0000.0000.0000.000
62A733GLN 0-0.0030.01512.7430.1490.1490.0000.0000.0000.000
63A734MET 0-0.0140.0219.8210.0440.0440.0000.0000.0000.000
64A735ALA 00.0030.0008.7680.3530.3530.0000.0000.0000.000
65A736VAL 00.0110.0097.9800.7120.7120.0000.0000.0000.000
66A737ILE 0-0.0030.0067.8930.2990.2990.0000.0000.0000.000
67A738GLN 00.006-0.0024.8990.1930.317-0.001-0.008-0.1150.000
68A739TYR 00.008-0.0103.3074.3165.1750.260-0.288-0.831-0.001
69A740SER 00.0170.0065.479-0.149-0.056-0.001-0.001-0.0910.000
70A741TRP 0-0.025-0.0022.903-8.111-2.8655.584-1.876-8.953-0.003
71A742MET 0-0.0060.0032.488-7.168-3.2716.534-2.248-8.1840.003
72A743GLY 00.0300.0103.2152.8502.9240.0780.203-0.3540.000
73A744LEU 0-0.024-0.0116.0330.8610.8610.0000.0000.0000.000
74A745MET 0-0.0640.0132.351-4.557-0.5724.274-1.852-6.4070.017
75A746VAL 00.0260.0222.6112.3675.3883.052-2.083-3.9900.016
76A747PHE 00.011-0.0063.265-0.067-0.2220.1260.409-0.3800.003
77A748ALA 00.0120.0015.370-0.707-0.692-0.001-0.006-0.0090.000
78A749MET 0-0.0240.0212.600-5.921-3.3422.554-1.495-3.6380.016
79A750GLY 00.0540.0284.539-2.787-2.6220.002-0.040-0.1280.000
80A751TRP 00.0330.0117.299-0.979-0.9790.0000.0000.0000.000
81A752ARG 10.8050.9102.342-17.500-18.2312.959-0.721-1.5080.013
82A753SER 0-0.019-0.0236.896-1.081-1.0810.0000.0000.0000.000
83A754PHE 0-0.0560.0089.595-0.751-0.7510.0000.0000.0000.000
84A755THR 0-0.004-0.02011.388-0.392-0.3920.0000.0000.0000.000
85A756ASN 00.0130.0339.779-0.760-0.7600.0000.0000.0000.000
86A757VAL 00.0030.01511.782-0.331-0.3310.0000.0000.0000.000
87A758ASN 00.0250.03514.515-0.019-0.0190.0000.0000.0000.000
88A759SER 00.020-0.00311.952-0.053-0.0530.0000.0000.0000.000
89A760ARG 10.7870.91512.920-0.800-0.8000.0000.0000.0000.000
90A761MET 0-0.0210.00911.626-0.336-0.3360.0000.0000.0000.000
91A762LEU 0-0.0180.0006.0900.2680.2680.0000.0000.0000.000
92A763TYR 00.0290.0017.223-0.940-0.9400.0000.0000.0000.000
93A764PHE 00.0270.0082.646-1.9531.9523.309-1.735-5.4780.013
94A765ALA 00.0370.0293.9191.5922.1140.022-0.130-0.4140.000
95A766PRO 00.0030.0196.766-0.248-0.2480.0000.0000.0000.000
96A767ASP -1-0.716-0.8278.991-1.416-1.4160.0000.0000.0000.000
97A768LEU 0-0.012-0.0085.288-0.645-0.6450.0000.0000.0000.000
98A769VAL 00.0310.0267.8390.8620.8620.0000.0000.0000.000
99A770PHE 00.023-0.0056.772-0.536-0.5360.0000.0000.0000.000
100A771ASN 00.0330.01710.5340.3410.3410.0000.0000.0000.000
101A772GLU -1-0.669-0.79313.0530.5870.5870.0000.0000.0000.000
102A773TYR 0-0.0070.00414.758-0.110-0.1100.0000.0000.0000.000
103A774ARG 10.7850.89611.0860.2520.2520.0000.0000.0000.000
104A775MET 0-0.0240.0129.811-0.284-0.2840.0000.0000.0000.000
105A776HIS 10.8180.92110.7020.2780.2780.0000.0000.0000.000
106A777LYS 10.8180.92111.9811.0771.0770.0000.0000.0000.000
107A778SER 00.008-0.0216.395-0.252-0.2520.0000.0000.0000.000
108A779ARG 10.7870.8796.9821.7181.7180.0000.0000.0000.000
109A780MET 00.0590.0452.912-2.796-1.4220.328-0.499-1.2040.005
110A781TYR 00.0100.0068.0410.8290.8290.0000.0000.0000.000
111A782SER 0-0.016-0.02011.0020.4070.4070.0000.0000.0000.000
112A783GLN 00.0470.0296.4580.1320.1320.0000.0000.0000.000
113A784CYS 0-0.047-0.0267.0640.7480.7480.0000.0000.0000.000
114A785VAL 00.0150.0078.0160.3040.3040.0000.0000.0000.000
115A786ARG 10.7850.8959.245-1.607-1.6070.0000.0000.0000.000
116A787MET 0-0.0090.0033.564-0.4900.8450.270-0.581-1.0240.005
117A788ARG 10.8120.8857.664-1.177-1.1770.0000.0000.0000.000
118A789HIS 10.7990.90010.463-1.775-1.7750.0000.0000.0000.000
119A790LEU 00.0070.0047.260-0.119-0.1190.0000.0000.0000.000
120A791SER 00.027-0.0139.2350.0670.0670.0000.0000.0000.000
121A792GLN 0-0.0140.00210.813-0.401-0.4010.0000.0000.0000.000
122A793GLU -1-0.727-0.81013.8121.3501.3500.0000.0000.0000.000
123A794PHE 00.0210.0149.521-0.238-0.2380.0000.0000.0000.000
124A795GLY 00.0300.03514.954-0.168-0.1680.0000.0000.0000.000
125A796TRP 0-0.011-0.01916.748-0.118-0.1180.0000.0000.0000.000
126A797LEU 0-0.0060.01817.176-0.149-0.1490.0000.0000.0000.000
127A798GLN 00.0140.02519.934-0.071-0.0710.0000.0000.0000.000
128A799ILE 0-0.0230.01715.695-0.063-0.0630.0000.0000.0000.000
129A800THR 00.0440.03318.2160.0810.0810.0000.0000.0000.000
130A801PRO 00.0530.02216.1900.1590.1590.0000.0000.0000.000
131A802GLN 00.0220.01616.6200.1430.1430.0000.0000.0000.000
132A803GLU -1-0.707-0.81518.7011.3311.3310.0000.0000.0000.000
133A804PHE 00.0100.0089.1460.0830.0830.0000.0000.0000.000
134A805LEU 0-0.0050.00413.4750.1470.1470.0000.0000.0000.000
135A806CYS 0-0.0500.01815.224-0.026-0.0260.0000.0000.0000.000
136A807MET 00.0050.00614.225-0.012-0.0120.0000.0000.0000.000
137A808LYS 10.7850.8788.818-2.922-2.9220.0000.0000.0000.000
138A809ALA 0-0.004-0.00212.441-0.001-0.0010.0000.0000.0000.000
139A810LEU 00.0190.00615.182-0.064-0.0640.0000.0000.0000.000
140A811LEU 0-0.0190.0129.040-0.015-0.0150.0000.0000.0000.000
141A812LEU 00.0140.02710.4150.0920.0920.0000.0000.0000.000
142A813PHE 0-0.0140.00012.012-0.014-0.0140.0000.0000.0000.000
143A814SER 00.0090.00612.738-0.175-0.1750.0000.0000.0000.000
144A815ILE 0-0.055-0.0157.552-0.018-0.0180.0000.0000.0000.000
145A816ILE 00.0150.02511.2980.0660.0660.0000.0000.0000.000
146A817PRO 00.0300.01812.3460.0490.0490.0000.0000.0000.000
147A818VAL 00.0200.03513.778-0.082-0.0820.0000.0000.0000.000
148A819ASP -1-0.692-0.77116.8760.5240.5240.0000.0000.0000.000
149A820GLY 00.0440.05017.234-0.080-0.0800.0000.0000.0000.000
150A821LEU 00.0090.00513.1100.0180.0180.0000.0000.0000.000
151A822LYS 10.8050.90516.608-0.660-0.6600.0000.0000.0000.000
152A823ASN 0-0.0350.00019.247-0.082-0.0820.0000.0000.0000.000
153A824GLN 00.0170.01417.8090.0860.0860.0000.0000.0000.000
154A825LYS 10.8420.91620.579-0.430-0.4300.0000.0000.0000.000
155A826PHE 0-0.032-0.01521.5770.0090.0090.0000.0000.0000.000
156A827PHE 00.0260.01714.2460.0170.0170.0000.0000.0000.000
157A828ASP -1-0.730-0.81919.4150.8890.8890.0000.0000.0000.000
158A829GLU -1-0.719-0.80221.7900.6370.6370.0000.0000.0000.000
159A830LEU 0-0.0110.02718.5110.0130.0130.0000.0000.0000.000
160A831ARG 10.8270.87917.048-1.298-1.2980.0000.0000.0000.000
161A832MET 0-0.0400.02420.1420.0170.0170.0000.0000.0000.000
162A833ASN 00.0340.02823.797-0.018-0.0180.0000.0000.0000.000
163A834TYR 00.008-0.02619.0840.0240.0240.0000.0000.0000.000
164A835ILE 00.0060.01421.3030.0490.0490.0000.0000.0000.000
165A836LYS 10.7910.89122.784-0.832-0.8320.0000.0000.0000.000
166A837GLU -1-0.696-0.78422.5750.7950.7950.0000.0000.0000.000
167A838LEU 00.019-0.00218.8040.0070.0070.0000.0000.0000.000
168A839ASP -1-0.693-0.80922.4540.8630.8630.0000.0000.0000.000
169A840ARG 10.8140.91526.016-0.748-0.7480.0000.0000.0000.000
170A841ILE 00.0160.01121.554-0.049-0.0490.0000.0000.0000.000
171A842ILE 0-0.0340.01322.7540.0060.0060.0000.0000.0000.000
172A843ALA 00.0140.00326.006-0.039-0.0390.0000.0000.0000.000
173A844CYS 0-0.073-0.00227.636-0.060-0.0600.0000.0000.0000.000
174A845LYS 10.8450.93728.905-0.640-0.6400.0000.0000.0000.000
175A846ARG 10.8560.91625.655-0.897-0.8970.0000.0000.0000.000
176A847LYS 10.8010.92132.288-0.440-0.4400.0000.0000.0000.000
177A848ASN 00.0150.01234.578-0.009-0.0090.0000.0000.0000.000
178A849PRO 00.0520.02533.2210.0410.0410.0000.0000.0000.000
179A850THR 0-0.0080.00032.1350.0380.0380.0000.0000.0000.000
180A851SER 0-0.0200.00330.5930.0540.0540.0000.0000.0000.000
181A852CYS 0-0.013-0.01328.3850.0580.0580.0000.0000.0000.000
182A853SER 0-0.0160.00227.3580.0520.0520.0000.0000.0000.000
183A854ARG 10.8490.92326.502-0.688-0.6880.0000.0000.0000.000
184A855ARG 10.7590.86821.110-1.165-1.1650.0000.0000.0000.000
185A856PHE 00.0310.02222.8310.1040.1040.0000.0000.0000.000
186A857TYR 0-0.064-0.00922.3620.0660.0660.0000.0000.0000.000
187A858GLN 00.0120.00021.3310.0970.0970.0000.0000.0000.000
188A859LEU 00.0180.00318.2940.1240.1240.0000.0000.0000.000
189A860THR 00.007-0.01217.2770.1200.1200.0000.0000.0000.000
190A861LYS 10.7730.90817.805-0.953-0.9530.0000.0000.0000.000
191A862LEU 00.0290.02713.2950.0590.0590.0000.0000.0000.000
192A863LEU 00.0540.02712.5830.2040.2040.0000.0000.0000.000
193A864ASP -1-0.701-0.81312.9601.5761.5760.0000.0000.0000.000
194A865SER 0-0.047-0.02113.6700.0970.0970.0000.0000.0000.000
195A866VAL 00.0320.0257.5190.1540.1540.0000.0000.0000.000
196A867GLN 00.0600.0489.1290.3510.3510.0000.0000.0000.000
197A868PRO 0-0.028-0.01310.8640.0130.0130.0000.0000.0000.000
198A869ILE 0-0.0250.0015.600-0.129-0.1290.0000.0000.0000.000
199A870ALA 00.0160.0146.6290.1320.1320.0000.0000.0000.000
200A871ARG 10.8130.9237.561-1.233-1.2330.0000.0000.0000.000
201A872GLU -1-0.710-0.8089.3960.7430.7430.0000.0000.0000.000
202A873LEU 00.0120.0063.025-2.368-0.8400.129-0.412-1.2450.003
203A874HIS 00.0240.0173.555-2.144-0.3400.421-0.463-1.7620.000
204A875GLN 00.0260.0306.383-1.429-1.4290.0000.0000.0000.000
205A876PHE 0-0.029-0.0102.718-1.490-0.7650.182-0.131-0.7760.000
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