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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: MMJ1Z

Calculation Name: 3RLJ-A-MD59-10500ps

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 -12824892.175495
FMO2-HF: Nuclear repulsion 12585259.52089
FMO2-HF: Total energy -239632.654605
FMO2-MP2: Total energy -240272.335451


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.
-118.216-65.98875.311-34.630-92.907-0.009


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.
-118.216-65.98875.311-34.63-92.9070.009
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 : 0.005 / q_NPA : -0.030
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 10.7830.89526.950-0.672-0.6720.0000.0000.0000.000
2A673PHE 00.0900.01020.4250.0230.0230.0000.0000.0000.000
3A674LEU 0-0.005-0.00120.3710.0650.0650.0000.0000.0000.000
4A675ASN 00.0000.01221.0150.0940.0940.0000.0000.0000.000
5A676VAL 00.0170.02720.785-0.010-0.0100.0000.0000.0000.000
6A677LEU 00.0110.01016.8210.0280.0280.0000.0000.0000.000
7A678GLU -1-0.693-0.78516.5801.1341.1340.0000.0000.0000.000
8A679ALA 0-0.0180.02517.7120.0210.0210.0000.0000.0000.000
9A680ILE 00.0020.01016.101-0.040-0.0400.0000.0000.0000.000
10A681GLU -1-0.665-0.77210.4292.7942.7940.0000.0000.0000.000
11A682PRO 0-0.0100.0219.463-0.161-0.1610.0000.0000.0000.000
12A683GLY 00.0380.03310.7870.4350.4350.0000.0000.0000.000
13A684VAL 0-0.0440.0049.6370.3640.3640.0000.0000.0000.000
14A685VAL 0-0.0210.0226.585-0.561-0.5610.0000.0000.0000.000
15A686CYS 0-0.0310.0067.6610.6740.6740.0000.0000.0000.000
16A687ALA 00.007-0.0066.286-0.614-0.6140.0000.0000.0000.000
17A688GLY 00.0310.0407.503-0.549-0.5490.0000.0000.0000.000
18A689HIS 10.8400.9269.3552.3622.3620.0000.0000.0000.000
19A690ASP -1-0.707-0.80411.289-0.827-0.8270.0000.0000.0000.000
20A691ASN 0-0.029-0.03112.449-0.027-0.0270.0000.0000.0000.000
21A692ASN 00.0020.02515.9440.2480.2480.0000.0000.0000.000
22A693GLN 00.0070.05816.3860.1660.1660.0000.0000.0000.000
23A694PRO 00.0330.04317.011-0.033-0.0330.0000.0000.0000.000
24A695ASP -1-0.741-0.82013.374-1.195-1.1950.0000.0000.0000.000
25A696SER 00.009-0.00612.9720.0090.0090.0000.0000.0000.000
26A697PHE 00.010-0.0087.183-0.331-0.3310.0000.0000.0000.000
27A698ALA 00.0120.0088.171-0.732-0.7320.0000.0000.0000.000
28A699ALA 00.0400.0318.800-0.809-0.8090.0000.0000.0000.000
29A700LEU 0-0.041-0.0197.554-0.402-0.4020.0000.0000.0000.000
30A701LEU 0-0.010-0.0062.586-1.340-0.8270.648-0.166-0.995-0.001
31A702SER 0-0.031-0.0134.167-3.910-3.7860.000-0.029-0.0940.000
32A703SER 00.0330.0086.300-0.054-0.0540.0000.0000.0000.000
33A704LEU 0-0.0110.0002.600-4.815-0.6341.686-1.348-4.5190.009
34A705ASN 00.0220.0181.771-33.696-33.09616.090-7.790-8.901-0.067
35A706GLU -1-0.721-0.7753.028-1.891-2.6870.1071.193-0.5040.001
36A707LEU 0-0.012-0.0072.245-0.8910.7971.326-0.614-2.4000.001
37A708GLY 00.0450.0152.615-1.8190.3041.145-1.206-2.062-0.004
38A709GLU -1-0.726-0.8402.995-0.359-0.9040.2180.996-0.6680.001
39A710ARG 10.7760.8716.4344.2054.2050.0000.0000.0000.000
40A711GLN 00.004-0.0092.289-8.710-6.7694.242-2.141-4.041-0.008
41A712LEU 00.0220.0276.0361.2631.2630.0000.0000.0000.000
42A713VAL 0-0.0060.0068.0630.7040.7040.0000.0000.0000.000
43A714HIS 10.8160.9049.0270.4510.4510.0000.0000.0000.000
44A715VAL 00.0110.0107.2810.3070.3070.0000.0000.0000.000
45A716VAL 00.004-0.00210.1090.2370.2370.0000.0000.0000.000
46A717LYS 10.8000.90512.1970.3670.3670.0000.0000.0000.000
47A718TRP 0-0.0060.00411.2210.1280.1280.0000.0000.0000.000
48A719ALA 00.0260.00212.4450.0190.0190.0000.0000.0000.000
49A720LYS 10.8420.91414.516-0.421-0.4210.0000.0000.0000.000
50A721ALA 00.0010.02217.330-0.057-0.0570.0000.0000.0000.000
51A722LEU 0-0.0050.01515.193-0.011-0.0110.0000.0000.0000.000
52A723PRO 0-0.0080.01118.962-0.070-0.0700.0000.0000.0000.000
53A724GLY 00.0680.04721.0450.0710.0710.0000.0000.0000.000
54A725PHE 00.0100.00913.413-0.010-0.0100.0000.0000.0000.000
55A726ARG 10.7770.87518.676-0.408-0.4080.0000.0000.0000.000
56A727ASN 0-0.0310.00621.007-0.026-0.0260.0000.0000.0000.000
57A728LEU 00.0260.03315.735-0.020-0.0200.0000.0000.0000.000
58A729HIS 10.8810.95718.043-0.604-0.6040.0000.0000.0000.000
59A730VAL 00.0130.01017.0620.1020.1020.0000.0000.0000.000
60A731ASP -1-0.723-0.81314.7820.5400.5400.0000.0000.0000.000
61A732ASP -1-0.699-0.81413.1411.1001.1000.0000.0000.0000.000
62A733GLN 0-0.0090.02712.6460.1490.1490.0000.0000.0000.000
63A734MET 0-0.0150.0199.8580.0060.0060.0000.0000.0000.000
64A735ALA 0-0.018-0.0048.7710.3550.3550.0000.0000.0000.000
65A736VAL 00.0060.0057.8450.7560.7560.0000.0000.0000.000
66A737ILE 00.0020.0157.7820.2410.2410.0000.0000.0000.000
67A738GLN 00.009-0.0014.7920.1420.276-0.001-0.012-0.1210.000
68A739TYR 00.017-0.0113.1904.5025.3810.436-0.318-0.997-0.002
69A740SER 00.0220.0075.302-0.307-0.209-0.001-0.001-0.0960.000
70A741TRP 0-0.025-0.0062.964-7.574-2.2864.800-1.734-8.353-0.003
71A742MET 0-0.0050.0092.388-8.143-3.6976.476-2.394-8.5280.002
72A743GLY 00.0340.0163.0753.1353.0370.1300.412-0.4440.001
73A744LEU 0-0.033-0.0156.0240.7640.7640.0000.0000.0000.000
74A745MET 0-0.0730.0142.442-5.214-1.2725.481-2.048-7.3750.017
75A746VAL 00.0180.0172.5411.9764.8183.374-2.134-4.0820.018
76A747PHE 00.011-0.0043.296-0.065-0.1240.1310.317-0.3890.003
77A748ALA 00.0110.0015.377-0.584-0.572-0.001-0.007-0.0050.000
78A749MET 0-0.0220.0182.559-5.358-3.0252.941-1.443-3.8310.016
79A750GLY 00.0530.0304.440-2.798-2.6170.003-0.048-0.1360.000
80A751TRP 00.0200.0007.212-0.936-0.9360.0000.0000.0000.000
81A752ARG 10.7880.8992.285-17.426-18.4893.421-0.803-1.5550.013
82A753SER 0-0.001-0.0166.993-1.080-1.0800.0000.0000.0000.000
83A754PHE 0-0.0420.0189.618-0.685-0.6850.0000.0000.0000.000
84A755THR 00.0370.00411.397-0.368-0.3680.0000.0000.0000.000
85A756ASN 0-0.0030.0359.764-0.799-0.7990.0000.0000.0000.000
86A757VAL 00.0290.02911.584-0.310-0.3100.0000.0000.0000.000
87A758ASN 00.0280.04414.339-0.036-0.0360.0000.0000.0000.000
88A759SER 00.0360.00011.999-0.038-0.0380.0000.0000.0000.000
89A760ARG 10.7720.90213.028-0.806-0.8060.0000.0000.0000.000
90A761MET 0-0.0600.00111.873-0.357-0.3570.0000.0000.0000.000
91A762LEU 00.0180.0166.2910.2550.2550.0000.0000.0000.000
92A763TYR 00.020-0.0117.114-0.927-0.9270.0000.0000.0000.000
93A764PHE 00.0210.0052.738-2.0582.0002.577-1.546-5.0900.013
94A765ALA 00.0370.0233.9001.8002.3330.024-0.140-0.4170.000
95A766PRO 00.0380.0326.714-0.226-0.2260.0000.0000.0000.000
96A767ASP -1-0.721-0.8039.236-1.478-1.4780.0000.0000.0000.000
97A768LEU 0-0.011-0.0065.388-0.709-0.7090.0000.0000.0000.000
98A769VAL 00.0120.0247.8910.7930.7930.0000.0000.0000.000
99A770PHE 00.018-0.0076.863-0.511-0.5110.0000.0000.0000.000
100A771ASN 00.0350.01810.7230.3030.3030.0000.0000.0000.000
101A772GLU -1-0.686-0.81413.1300.5790.5790.0000.0000.0000.000
102A773TYR 0-0.066-0.03014.683-0.093-0.0930.0000.0000.0000.000
103A774ARG 10.7920.89411.0630.3580.3580.0000.0000.0000.000
104A775MET 0-0.0150.0199.633-0.307-0.3070.0000.0000.0000.000
105A776HIS 10.7930.89510.8120.3200.3200.0000.0000.0000.000
106A777LYS 10.8180.90512.1181.0631.0630.0000.0000.0000.000
107A778SER 00.031-0.0066.502-0.258-0.2580.0000.0000.0000.000
108A779ARG 10.7790.8817.0381.9481.9480.0000.0000.0000.000
109A780MET 00.0470.0443.189-2.334-1.1310.181-0.392-0.9920.003
110A781TYR 00.0080.0128.0270.8050.8050.0000.0000.0000.000
111A782SER 0-0.022-0.01311.0310.3790.3790.0000.0000.0000.000
112A783GLN 00.0500.0126.5110.1950.1950.0000.0000.0000.000
113A784CYS 0-0.053-0.0246.9920.7800.7800.0000.0000.0000.000
114A785VAL 00.0420.0187.9430.2720.2720.0000.0000.0000.000
115A786ARG 10.7680.8889.171-1.583-1.5830.0000.0000.0000.000
116A787MET 00.0030.0083.395-0.7090.7640.501-0.716-1.2570.007
117A788ARG 10.7820.8757.555-1.165-1.1650.0000.0000.0000.000
118A789HIS 10.8100.89810.384-1.714-1.7140.0000.0000.0000.000
119A790LEU 0-0.0100.0006.993-0.122-0.1220.0000.0000.0000.000
120A791SER 00.022-0.0169.1780.0280.0280.0000.0000.0000.000
121A792GLN 00.0140.02010.702-0.380-0.3800.0000.0000.0000.000
122A793GLU -1-0.706-0.79113.8321.3211.3210.0000.0000.0000.000
123A794PHE 0-0.0060.0009.394-0.195-0.1950.0000.0000.0000.000
124A795GLY 00.0280.02314.810-0.166-0.1660.0000.0000.0000.000
125A796TRP 0-0.057-0.03516.900-0.102-0.1020.0000.0000.0000.000
126A797LEU 00.0210.02216.915-0.142-0.1420.0000.0000.0000.000
127A798GLN 00.0050.02719.702-0.078-0.0780.0000.0000.0000.000
128A799ILE 0-0.0260.01415.563-0.080-0.0800.0000.0000.0000.000
129A800THR 0-0.0020.00817.9840.0770.0770.0000.0000.0000.000
130A801PRO 00.0470.01516.0860.1510.1510.0000.0000.0000.000
131A802GLN 00.0490.03316.5230.1360.1360.0000.0000.0000.000
132A803GLU -1-0.685-0.78718.5791.3151.3150.0000.0000.0000.000
133A804PHE 00.0190.0139.1360.0680.0680.0000.0000.0000.000
134A805LEU 0-0.030-0.00213.2940.1560.1560.0000.0000.0000.000
135A806CYS 0-0.0380.02115.109-0.028-0.0280.0000.0000.0000.000
136A807MET 00.0070.01214.339-0.023-0.0230.0000.0000.0000.000
137A808LYS 10.7940.8948.957-2.668-2.6680.0000.0000.0000.000
138A809ALA 0-0.009-0.00712.5420.0050.0050.0000.0000.0000.000
139A810LEU 00.0130.00415.089-0.047-0.0470.0000.0000.0000.000
140A811LEU 0-0.0080.0168.995-0.014-0.0140.0000.0000.0000.000
141A812LEU 00.0010.02310.3040.0970.0970.0000.0000.0000.000
142A813PHE 0-0.0040.00411.8130.0190.0190.0000.0000.0000.000
143A814SER 00.0160.00912.671-0.174-0.1740.0000.0000.0000.000
144A815ILE 0-0.044-0.0087.609-0.002-0.0020.0000.0000.0000.000
145A816ILE 0-0.0090.01911.2520.0570.0570.0000.0000.0000.000
146A817PRO 00.0390.02012.1600.0420.0420.0000.0000.0000.000
147A818VAL 00.0040.01113.705-0.086-0.0860.0000.0000.0000.000
148A819ASP -1-0.708-0.78316.9300.5790.5790.0000.0000.0000.000
149A820GLY 00.0400.04316.987-0.078-0.0780.0000.0000.0000.000
150A821LEU 0-0.027-0.02113.1980.0140.0140.0000.0000.0000.000
151A822LYS 10.8170.90616.936-0.662-0.6620.0000.0000.0000.000
152A823ASN 0-0.0020.01719.133-0.090-0.0900.0000.0000.0000.000
153A824GLN 00.0210.01817.6850.0820.0820.0000.0000.0000.000
154A825LYS 10.8090.92120.505-0.443-0.4430.0000.0000.0000.000
155A826PHE 00.0240.01421.5470.0180.0180.0000.0000.0000.000
156A827PHE 00.0190.00914.1990.0110.0110.0000.0000.0000.000
157A828ASP -1-0.737-0.80819.3660.9010.9010.0000.0000.0000.000
158A829GLU -1-0.660-0.77021.6590.6320.6320.0000.0000.0000.000
159A830LEU 0-0.0030.02718.4950.0140.0140.0000.0000.0000.000
160A831ARG 10.8300.88816.886-1.330-1.3300.0000.0000.0000.000
161A832MET 0-0.041-0.00120.0150.0180.0180.0000.0000.0000.000
162A833ASN 0-0.011-0.01523.681-0.017-0.0170.0000.0000.0000.000
163A834TYR 00.033-0.01419.0800.0130.0130.0000.0000.0000.000
164A835ILE 00.0060.00921.1320.0420.0420.0000.0000.0000.000
165A836LYS 10.7620.88422.847-0.817-0.8170.0000.0000.0000.000
166A837GLU -1-0.714-0.80422.7940.7620.7620.0000.0000.0000.000
167A838LEU 00.023-0.00218.9990.0080.0080.0000.0000.0000.000
168A839ASP -1-0.677-0.80122.6240.8430.8430.0000.0000.0000.000
169A840ARG 10.8060.90626.163-0.720-0.7200.0000.0000.0000.000
170A841ILE 00.0000.00621.379-0.036-0.0360.0000.0000.0000.000
171A842ILE 0-0.068-0.00623.0700.0070.0070.0000.0000.0000.000
172A843ALA 00.0430.01526.060-0.033-0.0330.0000.0000.0000.000
173A844CYS 0-0.0320.02627.495-0.055-0.0550.0000.0000.0000.000
174A845LYS 10.8420.91428.734-0.609-0.6090.0000.0000.0000.000
175A846ARG 10.8190.91325.414-0.879-0.8790.0000.0000.0000.000
176A847LYS 10.8180.94232.150-0.430-0.4300.0000.0000.0000.000
177A848ASN 00.0310.01934.549-0.013-0.0130.0000.0000.0000.000
178A849PRO 00.0500.02133.1980.0380.0380.0000.0000.0000.000
179A850THR 0-0.043-0.01132.1610.0250.0250.0000.0000.0000.000
180A851SER 00.0200.02530.6160.0490.0490.0000.0000.0000.000
181A852CYS 0-0.008-0.00928.4550.0600.0600.0000.0000.0000.000
182A853SER 00.0130.00427.3110.0570.0570.0000.0000.0000.000
183A854ARG 10.8210.89826.382-0.677-0.6770.0000.0000.0000.000
184A855ARG 10.7630.85920.904-1.138-1.1380.0000.0000.0000.000
185A856PHE 00.0580.01622.8010.1010.1010.0000.0000.0000.000
186A857TYR 0-0.0010.00322.3290.0670.0670.0000.0000.0000.000
187A858GLN 0-0.010-0.01021.1930.0860.0860.0000.0000.0000.000
188A859LEU 00.0240.00718.2840.1260.1260.0000.0000.0000.000
189A860THR 00.011-0.00417.2440.1340.1340.0000.0000.0000.000
190A861LYS 10.7450.90317.744-0.939-0.9390.0000.0000.0000.000
191A862LEU 00.0390.02913.3280.0680.0680.0000.0000.0000.000
192A863LEU 00.0340.02712.8440.2250.2250.0000.0000.0000.000
193A864ASP -1-0.709-0.83113.0071.5691.5690.0000.0000.0000.000
194A865SER 0-0.064-0.02813.4850.1350.1350.0000.0000.0000.000
195A866VAL 00.0510.0297.4700.1390.1390.0000.0000.0000.000
196A867GLN 00.0540.0488.9670.4230.4230.0000.0000.0000.000
197A868PRO 0-0.024-0.00710.7910.0510.0510.0000.0000.0000.000
198A869ILE 00.0110.0165.684-0.184-0.1840.0000.0000.0000.000
199A870ALA 00.0100.0126.5300.1280.1280.0000.0000.0000.000
200A871ARG 10.7730.9047.482-1.307-1.3070.0000.0000.0000.000
201A872GLU -1-0.726-0.8159.3000.7820.7820.0000.0000.0000.000
202A873LEU 00.0170.0062.972-2.392-0.8540.178-0.423-1.2930.003
203A874HIS 00.0140.0083.561-2.041-0.2050.403-0.468-1.7710.000
204A875GLN 00.0390.0406.342-1.460-1.4600.0000.0000.0000.000
205A876PHE 0-0.009-0.0022.801-1.515-0.8000.132-0.129-0.7190.000
206A877THR 00.007-0.0242.285-7.383-5.2183.478-1.713-3.929-0.008
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