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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: Z215N

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

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 -12813296.14336
FMO2-HF: Nuclear repulsion 12573663.363793
FMO2-HF: Total energy -239632.779567
FMO2-MP2: Total energy -240272.353186


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.
-124.148-70.44074.104-35.436-92.374-0.013


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.
-124.148-70.4474.104-35.436-92.3740.013
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 : 0.012 / q_NPA : -0.033
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 10.7480.88027.051-0.728-0.7280.0000.0000.0000.000
2A673PHE 00.0800.02120.2980.0210.0210.0000.0000.0000.000
3A674LEU 00.0220.01520.2430.0600.0600.0000.0000.0000.000
4A675ASN 00.0070.01121.1190.0970.0970.0000.0000.0000.000
5A676VAL 0-0.0020.02020.824-0.018-0.0180.0000.0000.0000.000
6A677LEU 00.0180.01517.1380.0250.0250.0000.0000.0000.000
7A678GLU -1-0.693-0.78716.7811.1661.1660.0000.0000.0000.000
8A679ALA 0-0.0010.03218.239-0.005-0.0050.0000.0000.0000.000
9A680ILE 0-0.012-0.00416.182-0.038-0.0380.0000.0000.0000.000
10A681GLU -1-0.701-0.77310.7672.8652.8650.0000.0000.0000.000
11A682PRO 0-0.0180.0219.573-0.215-0.2150.0000.0000.0000.000
12A683GLY 00.0540.04411.1380.3940.3940.0000.0000.0000.000
13A684VAL 0-0.0250.0189.7470.3960.3960.0000.0000.0000.000
14A685VAL 0-0.0260.0166.704-0.507-0.5070.0000.0000.0000.000
15A686CYS 0-0.0030.0167.7680.6790.6790.0000.0000.0000.000
16A687ALA 0-0.005-0.0166.285-0.627-0.6270.0000.0000.0000.000
17A688GLY 00.0560.0527.513-0.641-0.6410.0000.0000.0000.000
18A689HIS 10.7980.9139.3472.4722.4720.0000.0000.0000.000
19A690ASP -1-0.719-0.80011.318-0.849-0.8490.0000.0000.0000.000
20A691ASN 0-0.021-0.04112.390-0.150-0.1500.0000.0000.0000.000
21A692ASN 00.0560.06615.9200.2320.2320.0000.0000.0000.000
22A693GLN 00.0500.05716.5630.1780.1780.0000.0000.0000.000
23A694PRO 0-0.0120.01517.250-0.009-0.0090.0000.0000.0000.000
24A695ASP -1-0.793-0.84713.295-1.191-1.1910.0000.0000.0000.000
25A696SER 00.001-0.01712.8790.0390.0390.0000.0000.0000.000
26A697PHE 00.0500.0157.202-0.443-0.4430.0000.0000.0000.000
27A698ALA 00.0520.0168.235-0.876-0.8760.0000.0000.0000.000
28A699ALA 00.0150.0249.084-0.813-0.8130.0000.0000.0000.000
29A700LEU 0-0.025-0.0097.498-0.370-0.3700.0000.0000.0000.000
30A701LEU 0-0.031-0.0152.571-1.902-1.3420.462-0.136-0.8850.000
31A702SER 0-0.050-0.0314.028-3.961-3.8230.000-0.039-0.0990.000
32A703SER 00.0600.0256.183-0.170-0.1700.0000.0000.0000.000
33A704LEU 0-0.023-0.0042.605-5.020-0.8992.073-1.371-4.8230.010
34A705ASN 00.0080.0161.717-34.219-35.00417.322-8.066-8.472-0.068
35A706GLU -1-0.707-0.7763.101-2.310-2.6230.0960.717-0.5000.001
36A707LEU 0-0.007-0.0012.243-1.1120.5661.332-0.599-2.4110.000
37A708GLY 00.0310.0052.596-1.4450.7000.972-1.119-1.998-0.004
38A709GLU -1-0.744-0.8583.062-0.637-0.9420.1890.785-0.6680.001
39A710ARG 10.7230.8386.4064.1294.1290.0000.0000.0000.000
40A711GLN 00.008-0.0062.323-7.270-5.1153.269-1.915-3.509-0.003
41A712LEU 00.0040.0215.7821.2871.2870.0000.0000.0000.000
42A713VAL 00.0320.0197.9120.7490.7490.0000.0000.0000.000
43A714HIS 10.8140.8969.0000.2810.2810.0000.0000.0000.000
44A715VAL 00.0080.0097.5680.3080.3080.0000.0000.0000.000
45A716VAL 00.010-0.00110.0870.2350.2350.0000.0000.0000.000
46A717LYS 10.8130.90412.1470.3250.3250.0000.0000.0000.000
47A718TRP 00.0030.00011.2880.1260.1260.0000.0000.0000.000
48A719ALA 00.0180.00412.3800.0020.0020.0000.0000.0000.000
49A720LYS 10.8370.90814.476-0.508-0.5080.0000.0000.0000.000
50A721ALA 0-0.0210.01717.300-0.061-0.0610.0000.0000.0000.000
51A722LEU 00.0460.03915.458-0.022-0.0220.0000.0000.0000.000
52A723PRO 0-0.009-0.00519.059-0.070-0.0700.0000.0000.0000.000
53A724GLY 00.0600.05121.7180.0590.0590.0000.0000.0000.000
54A725PHE 00.0120.01513.512-0.007-0.0070.0000.0000.0000.000
55A726ARG 10.8140.87719.042-0.480-0.4800.0000.0000.0000.000
56A727ASN 0-0.0020.01421.174-0.020-0.0200.0000.0000.0000.000
57A728LEU 00.0010.02415.988-0.009-0.0090.0000.0000.0000.000
58A729HIS 10.9200.98418.213-0.661-0.6610.0000.0000.0000.000
59A730VAL 00.0160.01617.2200.1100.1100.0000.0000.0000.000
60A731ASP -1-0.740-0.84114.9940.6160.6160.0000.0000.0000.000
61A732ASP -1-0.755-0.84813.3881.1681.1680.0000.0000.0000.000
62A733GLN 0-0.0040.01812.9170.1530.1530.0000.0000.0000.000
63A734MET 0-0.0090.0199.9940.0420.0420.0000.0000.0000.000
64A735ALA 0-0.010-0.0039.0080.3860.3860.0000.0000.0000.000
65A736VAL 00.0150.0138.0470.7590.7590.0000.0000.0000.000
66A737ILE 00.0010.0107.8540.3570.3570.0000.0000.0000.000
67A738GLN 00.011-0.0134.9170.2600.371-0.001-0.007-0.1030.000
68A739TYR 00.002-0.0083.3264.5355.3820.241-0.282-0.806-0.001
69A740SER 00.012-0.0015.482-0.197-0.110-0.001-0.001-0.0860.000
70A741TRP 0-0.018-0.0053.007-8.203-2.7446.007-1.928-9.538-0.006
71A742MET 00.0030.0132.514-7.330-2.6365.354-2.321-7.7260.007
72A743GLY 00.0250.0113.2512.6872.8390.0650.157-0.3740.000
73A744LEU 0-0.033-0.0155.9520.7430.7430.0000.0000.0000.000
74A745MET 0-0.0550.0212.365-5.002-1.1665.318-2.033-7.1210.019
75A746VAL 00.0090.0152.6221.8274.7733.237-2.119-4.0640.017
76A747PHE 0-0.001-0.0123.266-0.234-0.3940.1240.416-0.3810.003
77A748ALA 00.0140.0045.448-0.705-0.7050.0000.0000.0000.000
78A749MET 0-0.0090.0272.532-5.653-3.2072.568-1.464-3.5490.015
79A750GLY 00.0460.0254.461-2.875-2.6880.003-0.049-0.1410.000
80A751TRP 00.026-0.0017.295-1.031-1.0310.0000.0000.0000.000
81A752ARG 10.8120.9152.425-17.033-17.1482.061-0.597-1.3500.011
82A753SER 0-0.014-0.0236.936-1.050-1.0500.0000.0000.0000.000
83A754PHE 0-0.0690.0069.577-0.735-0.7350.0000.0000.0000.000
84A755THR 00.0360.00711.444-0.384-0.3840.0000.0000.0000.000
85A756ASN 00.0170.0329.863-0.589-0.5890.0000.0000.0000.000
86A757VAL 00.0050.02611.712-0.315-0.3150.0000.0000.0000.000
87A758ASN 00.0450.04714.444-0.039-0.0390.0000.0000.0000.000
88A759SER 00.014-0.01212.091-0.043-0.0430.0000.0000.0000.000
89A760ARG 10.8040.92112.997-0.805-0.8050.0000.0000.0000.000
90A761MET 0-0.063-0.01011.755-0.332-0.3320.0000.0000.0000.000
91A762LEU 00.0130.0076.1220.2920.2920.0000.0000.0000.000
92A763TYR 00.018-0.0037.276-0.826-0.8260.0000.0000.0000.000
93A764PHE 00.0100.0002.653-1.5692.2142.973-1.548-5.2070.010
94A765ALA 00.0370.0263.9341.6532.1370.018-0.105-0.3980.000
95A766PRO 00.0110.0126.749-0.225-0.2250.0000.0000.0000.000
96A767ASP -1-0.719-0.8239.232-1.318-1.3180.0000.0000.0000.000
97A768LEU 0-0.025-0.0135.208-0.718-0.7180.0000.0000.0000.000
98A769VAL 00.0160.0237.6730.9210.9210.0000.0000.0000.000
99A770PHE 00.017-0.0046.754-0.509-0.5090.0000.0000.0000.000
100A771ASN 00.0330.02710.5310.3040.3040.0000.0000.0000.000
101A772GLU -1-0.662-0.78712.9210.5080.5080.0000.0000.0000.000
102A773TYR 0-0.066-0.02314.572-0.101-0.1010.0000.0000.0000.000
103A774ARG 10.8220.90311.0300.4070.4070.0000.0000.0000.000
104A775MET 0-0.0260.0149.744-0.335-0.3350.0000.0000.0000.000
105A776HIS 10.8080.90310.5110.3960.3960.0000.0000.0000.000
106A777LYS 10.8090.91611.8771.1741.1740.0000.0000.0000.000
107A778SER 00.011-0.0176.373-0.253-0.2530.0000.0000.0000.000
108A779ARG 10.8050.8856.9211.9071.9070.0000.0000.0000.000
109A780MET 00.0280.0343.088-2.523-1.2100.196-0.447-1.0620.003
110A781TYR 00.0280.0048.0450.8760.8760.0000.0000.0000.000
111A782SER 0-0.011-0.01211.1310.3510.3510.0000.0000.0000.000
112A783GLN 00.0430.0316.5110.2100.2100.0000.0000.0000.000
113A784CYS 0-0.043-0.0207.1530.8620.8620.0000.0000.0000.000
114A785VAL 00.0190.0108.1000.3450.3450.0000.0000.0000.000
115A786ARG 10.7920.9039.348-1.556-1.5560.0000.0000.0000.000
116A787MET 0-0.0100.0013.665-0.3191.0000.239-0.567-0.9910.005
117A788ARG 10.8210.8877.650-1.155-1.1550.0000.0000.0000.000
118A789HIS 10.7950.90210.396-1.780-1.7800.0000.0000.0000.000
119A790LEU 00.0040.0017.296-0.145-0.1450.0000.0000.0000.000
120A791SER 00.034-0.0099.2820.0180.0180.0000.0000.0000.000
121A792GLN 00.0140.01610.830-0.404-0.4040.0000.0000.0000.000
122A793GLU -1-0.687-0.76813.9511.3431.3430.0000.0000.0000.000
123A794PHE 00.0160.0149.511-0.239-0.2390.0000.0000.0000.000
124A795GLY 00.0430.03714.967-0.163-0.1630.0000.0000.0000.000
125A796TRP 0-0.052-0.02016.779-0.104-0.1040.0000.0000.0000.000
126A797LEU 0-0.0090.01217.080-0.157-0.1570.0000.0000.0000.000
127A798GLN 00.0430.03620.050-0.079-0.0790.0000.0000.0000.000
128A799ILE 0-0.0320.02215.741-0.071-0.0710.0000.0000.0000.000
129A800THR 00.0540.02118.2440.0820.0820.0000.0000.0000.000
130A801PRO 00.0310.01316.2940.1510.1510.0000.0000.0000.000
131A802GLN 00.0330.02516.6600.1730.1730.0000.0000.0000.000
132A803GLU -1-0.693-0.78918.7311.3671.3670.0000.0000.0000.000
133A804PHE 00.0090.0069.3550.0590.0590.0000.0000.0000.000
134A805LEU 0-0.0240.00113.5260.1630.1630.0000.0000.0000.000
135A806CYS 0-0.0500.03015.260-0.005-0.0050.0000.0000.0000.000
136A807MET 0-0.0050.00714.2560.0020.0020.0000.0000.0000.000
137A808LYS 10.7870.8879.043-2.882-2.8820.0000.0000.0000.000
138A809ALA 0-0.015-0.00512.4580.0290.0290.0000.0000.0000.000
139A810LEU 00.0210.00515.123-0.041-0.0410.0000.0000.0000.000
140A811LEU 0-0.0140.0139.088-0.005-0.0050.0000.0000.0000.000
141A812LEU 00.0140.03010.4950.1480.1480.0000.0000.0000.000
142A813PHE 0-0.0090.00312.0480.0100.0100.0000.0000.0000.000
143A814SER 00.0100.00212.889-0.207-0.2070.0000.0000.0000.000
144A815ILE 0-0.034-0.0077.728-0.017-0.0170.0000.0000.0000.000
145A816ILE 00.0150.03111.1040.1170.1170.0000.0000.0000.000
146A817PRO 00.0390.01112.3180.0380.0380.0000.0000.0000.000
147A818VAL 00.0090.01013.862-0.103-0.1030.0000.0000.0000.000
148A819ASP -1-0.698-0.76816.9510.6000.6000.0000.0000.0000.000
149A820GLY 00.0340.04817.503-0.084-0.0840.0000.0000.0000.000
150A821LEU 0-0.0340.00213.2130.0480.0480.0000.0000.0000.000
151A822LYS 10.7860.90016.823-0.739-0.7390.0000.0000.0000.000
152A823ASN 0-0.0270.00619.335-0.084-0.0840.0000.0000.0000.000
153A824GLN 00.0240.01117.9160.0940.0940.0000.0000.0000.000
154A825LYS 10.8710.93720.754-0.467-0.4670.0000.0000.0000.000
155A826PHE 00.0110.00521.6300.0090.0090.0000.0000.0000.000
156A827PHE 00.0510.02914.2470.0220.0220.0000.0000.0000.000
157A828ASP -1-0.725-0.81019.4450.9390.9390.0000.0000.0000.000
158A829GLU -1-0.762-0.81721.8250.6710.6710.0000.0000.0000.000
159A830LEU 0-0.0120.02418.6130.0130.0130.0000.0000.0000.000
160A831ARG 10.8310.88117.128-1.392-1.3920.0000.0000.0000.000
161A832MET 0-0.0370.00620.2310.0140.0140.0000.0000.0000.000
162A833ASN 00.0280.02223.896-0.022-0.0220.0000.0000.0000.000
163A834TYR 00.035-0.01019.2190.0200.0200.0000.0000.0000.000
164A835ILE 0-0.0060.00921.2890.0390.0390.0000.0000.0000.000
165A836LYS 10.7900.90522.793-0.859-0.8590.0000.0000.0000.000
166A837GLU -1-0.725-0.80622.6430.8220.8220.0000.0000.0000.000
167A838LEU 00.015-0.00818.7500.0080.0080.0000.0000.0000.000
168A839ASP -1-0.679-0.80022.3920.9110.9110.0000.0000.0000.000
169A840ARG 10.8200.91825.920-0.778-0.7780.0000.0000.0000.000
170A841ILE 0-0.018-0.00421.433-0.034-0.0340.0000.0000.0000.000
171A842ILE 0-0.056-0.00922.733-0.001-0.0010.0000.0000.0000.000
172A843ALA 00.0430.01525.959-0.035-0.0350.0000.0000.0000.000
173A844CYS 0-0.090-0.00127.582-0.053-0.0530.0000.0000.0000.000
174A845LYS 10.7840.89428.884-0.636-0.6360.0000.0000.0000.000
175A846ARG 10.8120.89725.605-0.919-0.9190.0000.0000.0000.000
176A847LYS 10.8480.93532.229-0.449-0.4490.0000.0000.0000.000
177A848ASN 00.0180.00634.447-0.017-0.0170.0000.0000.0000.000
178A849PRO 00.0760.03733.1100.0390.0390.0000.0000.0000.000
179A850THR 0-0.0280.00032.0560.0370.0370.0000.0000.0000.000
180A851SER 0-0.0210.00430.4780.0490.0490.0000.0000.0000.000
181A852CYS 00.0140.00528.2590.0590.0590.0000.0000.0000.000
182A853SER 00.0060.00127.2580.0580.0580.0000.0000.0000.000
183A854ARG 10.7710.88826.472-0.707-0.7070.0000.0000.0000.000
184A855ARG 10.7710.85721.150-1.187-1.1870.0000.0000.0000.000
185A856PHE 00.0540.02222.7740.1050.1050.0000.0000.0000.000
186A857TYR 0-0.0210.00122.3660.0790.0790.0000.0000.0000.000
187A858GLN 0-0.009-0.01221.2830.0870.0870.0000.0000.0000.000
188A859LEU 00.0330.01318.2660.1330.1330.0000.0000.0000.000
189A860THR 00.012-0.00417.2900.1390.1390.0000.0000.0000.000
190A861LYS 10.7680.89717.845-0.992-0.9920.0000.0000.0000.000
191A862LEU 00.0360.03213.4120.0550.0550.0000.0000.0000.000
192A863LEU 00.0460.02612.7610.2220.2220.0000.0000.0000.000
193A864ASP -1-0.722-0.83213.1141.6531.6530.0000.0000.0000.000
194A865SER 0-0.076-0.04513.6660.0690.0690.0000.0000.0000.000
195A866VAL 00.0350.0247.5460.1560.1560.0000.0000.0000.000
196A867GLN 00.0400.0399.0860.5010.5010.0000.0000.0000.000
197A868PRO 0-0.023-0.01210.6550.0550.0550.0000.0000.0000.000
198A869ILE 00.0000.0175.629-0.238-0.2380.0000.0000.0000.000
199A870ALA 00.0740.0336.439-0.034-0.0340.0000.0000.0000.000
200A871ARG 10.7960.8967.434-1.475-1.4750.0000.0000.0000.000
201A872GLU -1-0.744-0.8199.3410.5180.5180.0000.0000.0000.000
202A873LEU 00.0450.0272.830-2.826-1.1850.263-0.496-1.4080.004
203A874HIS 00.0210.0153.517-1.840-0.0240.431-0.459-1.7880.001
204A875GLN 0-0.0200.0036.314-1.601-1.6010.0000.0000.0000.000
205A876PHE 00.0150.0112.790-1.194-0.4430.184-0.127-0.8070.001
206A877THR 00.044-0.0032.237-7.424-5.4544.370-1.846-4.494-0.011
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