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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: N3JGQ

Calculation Name: 3RLJ-A-MD59-11000ps

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 -12845906.560876
FMO2-HF: Nuclear repulsion 12606274.19349
FMO2-HF: Total energy -239632.367386
FMO2-MP2: Total energy -240272.070125


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.
-122.762-73.02582.080-37.449-94.3650.002


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.
-122.762-73.02582.08-37.449-94.365-0.002
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 : -0.001 / q_NPA : -0.037
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 10.7460.86826.729-0.741-0.7410.0000.0000.0000.000
2A673PHE 00.0720.01820.3190.0210.0210.0000.0000.0000.000
3A674LEU 00.0180.00420.0710.0650.0650.0000.0000.0000.000
4A675ASN 00.0460.03820.8440.0930.0930.0000.0000.0000.000
5A676VAL 0-0.0180.01920.554-0.007-0.0070.0000.0000.0000.000
6A677LEU 00.0020.00916.9710.0290.0290.0000.0000.0000.000
7A678GLU -1-0.637-0.77816.5661.1911.1910.0000.0000.0000.000
8A679ALA 0-0.0370.01617.6810.0160.0160.0000.0000.0000.000
9A680ILE 0-0.039-0.01815.883-0.054-0.0540.0000.0000.0000.000
10A681GLU -1-0.708-0.77310.5173.0153.0150.0000.0000.0000.000
11A682PRO 00.0020.0149.644-0.170-0.1700.0000.0000.0000.000
12A683GLY 00.0080.03111.0760.3580.3580.0000.0000.0000.000
13A684VAL 0-0.0020.0149.5770.4190.4190.0000.0000.0000.000
14A685VAL 0-0.062-0.0026.580-0.586-0.5860.0000.0000.0000.000
15A686CYS 0-0.017-0.0117.2760.5300.5300.0000.0000.0000.000
16A687ALA 00.008-0.0076.479-0.549-0.5490.0000.0000.0000.000
17A688GLY 00.0550.0467.664-0.591-0.5910.0000.0000.0000.000
18A689HIS 10.8100.9089.5312.5362.5360.0000.0000.0000.000
19A690ASP -1-0.669-0.79111.457-0.913-0.9130.0000.0000.0000.000
20A691ASN 0-0.041-0.05412.632-0.145-0.1450.0000.0000.0000.000
21A692ASN 00.0130.04116.0530.2660.2660.0000.0000.0000.000
22A693GLN 00.0420.06416.6640.1010.1010.0000.0000.0000.000
23A694PRO 0-0.0290.00817.447-0.005-0.0050.0000.0000.0000.000
24A695ASP -1-0.719-0.79813.225-1.357-1.3570.0000.0000.0000.000
25A696SER 0-0.009-0.00212.8790.1220.1220.0000.0000.0000.000
26A697PHE 00.0480.0217.107-0.387-0.3870.0000.0000.0000.000
27A698ALA 00.0550.0188.262-0.830-0.8300.0000.0000.0000.000
28A699ALA 0-0.0030.0159.160-0.732-0.7320.0000.0000.0000.000
29A700LEU 0-0.048-0.0217.591-0.283-0.2830.0000.0000.0000.000
30A701LEU 0-0.017-0.0072.675-1.360-0.7740.362-0.130-0.818-0.001
31A702SER 0-0.002-0.0104.092-3.585-3.4680.000-0.030-0.0860.000
32A703SER 0-0.003-0.0036.2470.0570.0570.0000.0000.0000.000
33A704LEU 0-0.0090.0032.388-4.666-0.7722.850-1.468-5.2750.012
34A705ASN 00.0280.0251.692-35.017-36.75019.247-8.698-8.816-0.074
35A706GLU -1-0.720-0.7853.087-2.101-2.4300.0970.734-0.5020.001
36A707LEU 0-0.0010.0002.391-0.6341.1320.718-0.475-2.0080.000
37A708GLY 00.0480.0202.656-1.4940.5710.883-1.101-1.848-0.004
38A709GLU -1-0.720-0.8373.050-0.475-0.7590.1750.746-0.6370.001
39A710ARG 10.7480.8606.4824.2394.2390.0000.0000.0000.000
40A711GLN 0-0.018-0.0362.109-9.093-8.4356.339-2.670-4.327-0.007
41A712LEU 0-0.0040.0175.9261.2491.2490.0000.0000.0000.000
42A713VAL 00.0140.0137.9650.7400.7400.0000.0000.0000.000
43A714HIS 10.8000.9019.0060.1870.1870.0000.0000.0000.000
44A715VAL 0-0.0080.0017.2160.3520.3520.0000.0000.0000.000
45A716VAL 0-0.006-0.00410.1440.2110.2110.0000.0000.0000.000
46A717LYS 10.8090.90812.1460.2070.2070.0000.0000.0000.000
47A718TRP 00.0030.00711.4290.1170.1170.0000.0000.0000.000
48A719ALA 00.0230.00612.414-0.015-0.0150.0000.0000.0000.000
49A720LYS 10.7930.89914.487-0.610-0.6100.0000.0000.0000.000
50A721ALA 0-0.0290.01217.302-0.070-0.0700.0000.0000.0000.000
51A722LEU 00.0130.03015.325-0.023-0.0230.0000.0000.0000.000
52A723PRO 0-0.0020.00118.957-0.077-0.0770.0000.0000.0000.000
53A724GLY 00.0490.03421.2420.0710.0710.0000.0000.0000.000
54A725PHE 00.0400.02213.448-0.016-0.0160.0000.0000.0000.000
55A726ARG 10.8210.87818.738-0.539-0.5390.0000.0000.0000.000
56A727ASN 0-0.0170.00621.047-0.022-0.0220.0000.0000.0000.000
57A728LEU 00.0100.03515.755-0.016-0.0160.0000.0000.0000.000
58A729HIS 10.8720.96118.282-0.707-0.7070.0000.0000.0000.000
59A730VAL 00.0160.00917.1120.1200.1200.0000.0000.0000.000
60A731ASP -1-0.704-0.80714.8170.6760.6760.0000.0000.0000.000
61A732ASP -1-0.717-0.82213.2201.2221.2220.0000.0000.0000.000
62A733GLN 00.0300.04212.8010.1480.1480.0000.0000.0000.000
63A734MET 0-0.0100.0219.7150.0290.0290.0000.0000.0000.000
64A735ALA 00.0020.0008.7330.4350.4350.0000.0000.0000.000
65A736VAL 0-0.0050.0048.0400.7320.7320.0000.0000.0000.000
66A737ILE 00.0030.0137.7070.3090.3090.0000.0000.0000.000
67A738GLN 00.002-0.0114.7920.2620.398-0.001-0.011-0.1240.000
68A739TYR 00.000-0.0213.2564.9215.7680.330-0.289-0.888-0.002
69A740SER 00.007-0.0035.453-0.238-0.149-0.001-0.001-0.0880.000
70A741TRP 0-0.0180.0012.953-7.979-2.6694.770-1.805-8.275-0.003
71A742MET 0-0.0010.0072.329-8.043-3.3876.677-2.606-8.7260.006
72A743GLY 00.0220.0063.2012.7462.8300.0820.214-0.3790.000
73A744LEU 0-0.039-0.0236.1730.6020.6020.0000.0000.0000.000
74A745MET 0-0.0590.0042.309-4.860-1.0774.515-1.815-6.4820.015
75A746VAL 00.0120.0102.6242.3505.5973.032-2.169-4.1100.015
76A747PHE 0-0.002-0.0073.215-0.085-0.4120.1510.567-0.3910.003
77A748ALA 00.0170.0015.233-0.742-0.722-0.001-0.008-0.0120.000
78A749MET 0-0.0270.0162.527-5.683-3.2243.062-1.608-3.9130.016
79A750GLY 00.0480.0264.404-2.993-2.7940.004-0.056-0.1460.000
80A751TRP 00.0220.0147.208-1.015-1.0150.0000.0000.0000.000
81A752ARG 10.8160.9132.354-17.250-17.5022.386-0.705-1.4290.011
82A753SER 0-0.013-0.0216.816-1.120-1.1200.0000.0000.0000.000
83A754PHE 0-0.0520.0199.523-0.703-0.7030.0000.0000.0000.000
84A755THR 00.0150.00711.420-0.381-0.3810.0000.0000.0000.000
85A756ASN 00.0250.0409.877-0.614-0.6140.0000.0000.0000.000
86A757VAL 00.0010.01411.778-0.327-0.3270.0000.0000.0000.000
87A758ASN 00.0570.04514.520-0.021-0.0210.0000.0000.0000.000
88A759SER 0-0.007-0.01411.807-0.020-0.0200.0000.0000.0000.000
89A760ARG 10.8060.93012.688-0.727-0.7270.0000.0000.0000.000
90A761MET 0-0.045-0.00311.601-0.358-0.3580.0000.0000.0000.000
91A762LEU 00.0280.0196.0770.2960.2960.0000.0000.0000.000
92A763TYR 00.0310.0027.385-0.943-0.9430.0000.0000.0000.000
93A764PHE 00.0290.0082.706-2.0681.8253.235-1.613-5.5150.012
94A765ALA 00.0370.0284.1421.3781.7750.006-0.072-0.3310.000
95A766PRO 00.0360.0246.971-0.285-0.2850.0000.0000.0000.000
96A767ASP -1-0.761-0.8379.267-1.510-1.5100.0000.0000.0000.000
97A768LEU 0-0.011-0.0075.440-0.632-0.6320.0000.0000.0000.000
98A769VAL 00.0200.0237.9680.7410.7410.0000.0000.0000.000
99A770PHE 00.019-0.0086.575-0.532-0.5320.0000.0000.0000.000
100A771ASN 00.0380.01910.3740.3370.3370.0000.0000.0000.000
101A772GLU -1-0.671-0.79812.8470.4170.4170.0000.0000.0000.000
102A773TYR 0-0.0090.01414.591-0.122-0.1220.0000.0000.0000.000
103A774ARG 10.7900.89410.9920.5630.5630.0000.0000.0000.000
104A775MET 0-0.0350.0089.523-0.350-0.3500.0000.0000.0000.000
105A776HIS 10.8400.93010.4870.5210.5210.0000.0000.0000.000
106A777LYS 10.8090.92811.7991.2211.2210.0000.0000.0000.000
107A778SER 0-0.010-0.0256.325-0.271-0.2710.0000.0000.0000.000
108A779ARG 10.7790.8706.8441.9341.9340.0000.0000.0000.000
109A780MET 00.0470.0443.236-2.551-1.1640.253-0.414-1.2260.002
110A781TYR 00.0090.0037.8300.8860.8860.0000.0000.0000.000
111A782SER 0-0.008-0.00510.7870.4070.4070.0000.0000.0000.000
112A783GLN 00.0570.0316.2960.1440.1440.0000.0000.0000.000
113A784CYS 0-0.040-0.0166.7740.8250.8250.0000.0000.0000.000
114A785VAL 0-0.0080.0027.7110.3270.3270.0000.0000.0000.000
115A786ARG 10.8130.9069.170-1.513-1.5130.0000.0000.0000.000
116A787MET 0-0.0050.0073.253-0.7450.8510.499-0.776-1.3190.008
117A788ARG 10.7830.8787.567-1.037-1.0370.0000.0000.0000.000
118A789HIS 10.8160.91510.319-1.711-1.7110.0000.0000.0000.000
119A790LEU 0-0.015-0.0077.219-0.126-0.1260.0000.0000.0000.000
120A791SER 00.039-0.0119.1130.0550.0550.0000.0000.0000.000
121A792GLN 00.0230.02710.718-0.379-0.3790.0000.0000.0000.000
122A793GLU -1-0.689-0.78213.8821.3351.3350.0000.0000.0000.000
123A794PHE 00.0190.0139.441-0.224-0.2240.0000.0000.0000.000
124A795GLY 00.0340.03214.867-0.146-0.1460.0000.0000.0000.000
125A796TRP 0-0.064-0.03316.729-0.103-0.1030.0000.0000.0000.000
126A797LEU 0-0.018-0.00517.015-0.144-0.1440.0000.0000.0000.000
127A798GLN 00.0400.04519.887-0.067-0.0670.0000.0000.0000.000
128A799ILE 0-0.0310.01315.629-0.061-0.0610.0000.0000.0000.000
129A800THR 00.0520.02918.1190.0780.0780.0000.0000.0000.000
130A801PRO 00.0340.01016.0540.1710.1710.0000.0000.0000.000
131A802GLN 0-0.0130.01116.3710.1520.1520.0000.0000.0000.000
132A803GLU -1-0.693-0.79018.4271.3871.3870.0000.0000.0000.000
133A804PHE 0-0.0020.0069.0660.0820.0820.0000.0000.0000.000
134A805LEU 0-0.0200.00413.6500.1770.1770.0000.0000.0000.000
135A806CYS 0-0.0400.02015.0810.0070.0070.0000.0000.0000.000
136A807MET 00.0100.01414.316-0.014-0.0140.0000.0000.0000.000
137A808LYS 10.7930.8798.707-3.057-3.0570.0000.0000.0000.000
138A809ALA 0-0.016-0.00812.5540.0290.0290.0000.0000.0000.000
139A810LEU 00.0190.00615.278-0.050-0.0500.0000.0000.0000.000
140A811LEU 0-0.0140.0119.228-0.020-0.0200.0000.0000.0000.000
141A812LEU 00.0140.03410.4870.1520.1520.0000.0000.0000.000
142A813PHE 0-0.0020.00611.9740.0310.0310.0000.0000.0000.000
143A814SER 00.003-0.00212.809-0.215-0.2150.0000.0000.0000.000
144A815ILE 0-0.046-0.0107.770-0.027-0.0270.0000.0000.0000.000
145A816ILE 00.0200.03011.2010.1130.1130.0000.0000.0000.000
146A817PRO 00.0450.02112.297-0.002-0.0020.0000.0000.0000.000
147A818VAL 00.0080.03113.926-0.099-0.0990.0000.0000.0000.000
148A819ASP -1-0.728-0.79417.1250.6520.6520.0000.0000.0000.000
149A820GLY 00.0300.04117.422-0.087-0.0870.0000.0000.0000.000
150A821LEU 0-0.018-0.00413.2390.0320.0320.0000.0000.0000.000
151A822LYS 10.7990.90316.812-0.760-0.7600.0000.0000.0000.000
152A823ASN 0-0.050-0.00919.246-0.083-0.0830.0000.0000.0000.000
153A824GLN 00.0250.01317.7590.0940.0940.0000.0000.0000.000
154A825LYS 10.8370.91820.644-0.486-0.4860.0000.0000.0000.000
155A826PHE 00.0340.00721.5800.0100.0100.0000.0000.0000.000
156A827PHE 00.0400.01714.2370.0160.0160.0000.0000.0000.000
157A828ASP -1-0.711-0.80719.4560.9820.9820.0000.0000.0000.000
158A829GLU -1-0.698-0.77921.8080.6920.6920.0000.0000.0000.000
159A830LEU 0-0.0120.02418.6030.0160.0160.0000.0000.0000.000
160A831ARG 10.8370.89516.979-1.444-1.4440.0000.0000.0000.000
161A832MET 0-0.0360.01820.2860.0140.0140.0000.0000.0000.000
162A833ASN 00.0040.01123.958-0.027-0.0270.0000.0000.0000.000
163A834TYR 00.034-0.01219.3450.0150.0150.0000.0000.0000.000
164A835ILE 00.0010.00421.2270.0370.0370.0000.0000.0000.000
165A836LYS 10.7650.89022.839-0.889-0.8890.0000.0000.0000.000
166A837GLU -1-0.712-0.79322.7560.8320.8320.0000.0000.0000.000
167A838LEU 00.0350.00718.8370.0070.0070.0000.0000.0000.000
168A839ASP -1-0.657-0.79022.5050.9030.9030.0000.0000.0000.000
169A840ARG 10.7920.89425.986-0.796-0.7960.0000.0000.0000.000
170A841ILE 0-0.0200.00721.241-0.045-0.0450.0000.0000.0000.000
171A842ILE 0-0.0530.00322.8300.0030.0030.0000.0000.0000.000
172A843ALA 00.0610.02826.082-0.038-0.0380.0000.0000.0000.000
173A844CYS 0-0.074-0.00927.145-0.076-0.0760.0000.0000.0000.000
174A845LYS 10.8020.90828.786-0.649-0.6490.0000.0000.0000.000
175A846ARG 10.8130.90625.379-0.923-0.9230.0000.0000.0000.000
176A847LYS 10.8090.92332.198-0.452-0.4520.0000.0000.0000.000
177A848ASN 00.017-0.00834.633-0.011-0.0110.0000.0000.0000.000
178A849PRO 00.0730.04333.1550.0420.0420.0000.0000.0000.000
179A850THR 0-0.017-0.00832.0140.0360.0360.0000.0000.0000.000
180A851SER 0-0.048-0.01830.5690.0460.0460.0000.0000.0000.000
181A852CYS 0-0.011-0.00328.3750.0620.0620.0000.0000.0000.000
182A853SER 00.0210.00227.2440.0650.0650.0000.0000.0000.000
183A854ARG 10.7850.89426.416-0.698-0.6980.0000.0000.0000.000
184A855ARG 10.7800.87721.114-1.179-1.1790.0000.0000.0000.000
185A856PHE 00.0540.02522.6890.1150.1150.0000.0000.0000.000
186A857TYR 0-0.087-0.03622.3240.0690.0690.0000.0000.0000.000
187A858GLN 0-0.020-0.01921.1290.1000.1000.0000.0000.0000.000
188A859LEU 00.0400.01818.2030.1320.1320.0000.0000.0000.000
189A860THR 00.011-0.00417.1750.1400.1400.0000.0000.0000.000
190A861LYS 10.7380.88617.739-0.966-0.9660.0000.0000.0000.000
191A862LEU 00.0390.03713.4720.0540.0540.0000.0000.0000.000
192A863LEU 00.0470.02912.7550.2200.2200.0000.0000.0000.000
193A864ASP -1-0.719-0.82613.0711.6671.6670.0000.0000.0000.000
194A865SER 0-0.049-0.02013.5510.1330.1330.0000.0000.0000.000
195A866VAL 00.0330.0297.5190.1680.1680.0000.0000.0000.000
196A867GLN 00.0530.0478.9840.4750.4750.0000.0000.0000.000
197A868PRO 0-0.021-0.01110.9060.0680.0680.0000.0000.0000.000
198A869ILE 0-0.035-0.0075.596-0.160-0.1600.0000.0000.0000.000
199A870ALA 00.0620.0286.6540.1260.1260.0000.0000.0000.000
200A871ARG 10.7880.8967.656-1.367-1.3670.0000.0000.0000.000
201A872GLU -1-0.726-0.8239.1620.6580.6580.0000.0000.0000.000
202A873LEU 00.0200.0122.867-2.740-1.0650.252-0.510-1.4170.003
203A874HIS 00.0140.0073.673-1.860-0.1360.252-0.422-1.5550.000
204A875GLN 00.0170.0326.260-1.597-1.5970.0000.0000.0000.000
205A876PHE 0-0.0140.0012.679-1.476-0.6840.321-0.150-0.9620.000
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