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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: LL939

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

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 -12846482.307551
FMO2-HF: Nuclear repulsion 12606849.127235
FMO2-HF: Total energy -239633.180315
FMO2-MP2: Total energy -240272.967319


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.
-116.115-69.76383.976-36.355-93.9730.000


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.
-116.115-69.76383.976-36.355-93.973-1.7347234759768E-17
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 : -0.036
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 10.7430.86926.688-0.679-0.6790.0000.0000.0000.000
2A673PHE 00.0630.01120.3930.0210.0210.0000.0000.0000.000
3A674LEU 00.0140.00220.1320.0540.0540.0000.0000.0000.000
4A675ASN 0-0.0040.01521.0140.0830.0830.0000.0000.0000.000
5A676VAL 00.0370.03120.560-0.006-0.0060.0000.0000.0000.000
6A677LEU 0-0.0060.00716.9540.0250.0250.0000.0000.0000.000
7A678GLU -1-0.647-0.77316.6241.1491.1490.0000.0000.0000.000
8A679ALA 0-0.0030.02318.0300.0000.0000.0000.0000.0000.000
9A680ILE 0-0.010-0.00216.068-0.043-0.0430.0000.0000.0000.000
10A681GLU -1-0.679-0.76410.7212.6992.6990.0000.0000.0000.000
11A682PRO 0-0.0350.0129.709-0.190-0.1900.0000.0000.0000.000
12A683GLY 00.0360.04311.0860.3790.3790.0000.0000.0000.000
13A684VAL 0-0.0520.0089.7360.3760.3760.0000.0000.0000.000
14A685VAL 0-0.0330.0066.561-0.532-0.5320.0000.0000.0000.000
15A686CYS 00.0080.0207.3810.5100.5100.0000.0000.0000.000
16A687ALA 00.000-0.0086.386-0.592-0.5920.0000.0000.0000.000
17A688GLY 00.0160.0217.538-0.583-0.5830.0000.0000.0000.000
18A689HIS 10.8000.9019.5222.6252.6250.0000.0000.0000.000
19A690ASP -1-0.699-0.79711.444-0.869-0.8690.0000.0000.0000.000
20A691ASN 0-0.026-0.04012.540-0.081-0.0810.0000.0000.0000.000
21A692ASN 00.0450.05716.1180.2350.2350.0000.0000.0000.000
22A693GLN 0-0.0200.04116.2310.1600.1600.0000.0000.0000.000
23A694PRO 00.0160.03316.959-0.023-0.0230.0000.0000.0000.000
24A695ASP -1-0.712-0.81313.156-1.275-1.2750.0000.0000.0000.000
25A696SER 0-0.008-0.01412.6610.0700.0700.0000.0000.0000.000
26A697PHE 00.0560.0267.334-0.392-0.3920.0000.0000.0000.000
27A698ALA 00.0230.0088.141-0.802-0.8020.0000.0000.0000.000
28A699ALA 00.0150.0218.750-0.778-0.7780.0000.0000.0000.000
29A700LEU 0-0.043-0.0247.379-0.340-0.3400.0000.0000.0000.000
30A701LEU 0-0.019-0.0052.521-1.472-0.9150.569-0.154-0.973-0.001
31A702SER 0-0.014-0.0153.993-4.120-3.9450.001-0.056-0.1200.000
32A703SER 0-0.021-0.0106.1280.2190.2190.0000.0000.0000.000
33A704LEU 00.0010.0102.485-4.679-0.7603.247-1.597-5.5690.011
34A705ASN 00.0360.0271.709-33.804-35.35019.511-8.752-9.212-0.069
35A706GLU -1-0.714-0.7772.975-1.243-2.2620.1381.420-0.5390.001
36A707LEU 0-0.0150.0012.267-0.8420.9370.982-0.559-2.2020.001
37A708GLY 00.0430.0142.559-2.0470.0421.408-1.339-2.157-0.005
38A709GLU -1-0.720-0.8332.8900.355-0.6100.2741.354-0.6640.001
39A710ARG 10.7430.8486.2554.1714.1710.0000.0000.0000.000
40A711GLN 0-0.016-0.0342.157-9.495-8.4276.131-2.702-4.497-0.012
41A712LEU 0-0.0030.0145.9891.2251.2250.0000.0000.0000.000
42A713VAL 0-0.0040.0098.1420.7360.7360.0000.0000.0000.000
43A714HIS 10.8280.9049.0020.4530.4530.0000.0000.0000.000
44A715VAL 0-0.0010.0067.5090.3520.3520.0000.0000.0000.000
45A716VAL 00.0100.00110.3190.2440.2440.0000.0000.0000.000
46A717LYS 10.8250.90012.3690.3340.3340.0000.0000.0000.000
47A718TRP 0-0.0110.00311.4910.1230.1230.0000.0000.0000.000
48A719ALA 00.0160.00212.4990.0050.0050.0000.0000.0000.000
49A720LYS 10.8070.88214.594-0.510-0.5100.0000.0000.0000.000
50A721ALA 0-0.0200.01317.472-0.054-0.0540.0000.0000.0000.000
51A722LEU 00.0230.02715.425-0.004-0.0040.0000.0000.0000.000
52A723PRO 0-0.004-0.00119.066-0.069-0.0690.0000.0000.0000.000
53A724GLY 00.0420.02721.4730.0670.0670.0000.0000.0000.000
54A725PHE 00.0320.02313.485-0.009-0.0090.0000.0000.0000.000
55A726ARG 10.8450.89218.826-0.476-0.4760.0000.0000.0000.000
56A727ASN 0-0.0310.01721.121-0.018-0.0180.0000.0000.0000.000
57A728LEU 00.0400.04015.834-0.020-0.0200.0000.0000.0000.000
58A729HIS 10.8540.94818.302-0.664-0.6640.0000.0000.0000.000
59A730VAL 00.0490.02617.1340.1140.1140.0000.0000.0000.000
60A731ASP -1-0.703-0.82414.9770.6310.6310.0000.0000.0000.000
61A732ASP -1-0.752-0.82813.3801.1691.1690.0000.0000.0000.000
62A733GLN 0-0.0090.01612.7390.1580.1580.0000.0000.0000.000
63A734MET 00.0030.0339.9650.0340.0340.0000.0000.0000.000
64A735ALA 0-0.0040.0018.9160.4230.4230.0000.0000.0000.000
65A736VAL 00.0130.0067.9760.7500.7500.0000.0000.0000.000
66A737ILE 00.0030.0097.7650.3290.3290.0000.0000.0000.000
67A738GLN 0-0.011-0.0224.8520.2360.356-0.001-0.008-0.1120.000
68A739TYR 0-0.008-0.0183.3214.6525.5020.248-0.286-0.812-0.001
69A740SER 00.0130.0065.498-0.212-0.124-0.001-0.001-0.0860.000
70A741TRP 0-0.014-0.0022.991-7.553-2.3004.099-1.666-7.686-0.003
71A742MET 0-0.0030.0082.381-7.124-4.1598.111-2.497-8.5790.004
72A743GLY 00.0220.0083.2022.7672.8250.0750.211-0.3440.000
73A744LEU 0-0.040-0.0196.2010.7290.7290.0000.0000.0000.000
74A745MET 0-0.0550.0122.221-4.812-1.6245.722-1.944-6.9660.015
75A746VAL 00.0150.0112.6092.3825.5472.765-2.022-3.9070.014
76A747PHE 00.003-0.0073.249-0.187-0.3820.1310.431-0.3670.003
77A748ALA 00.0140.0025.340-0.662-0.647-0.001-0.007-0.0070.000
78A749MET 0-0.0220.0202.521-5.683-3.3553.162-1.632-3.8580.017
79A750GLY 00.0550.0304.428-2.839-2.6520.003-0.052-0.1380.000
80A751TRP 00.0250.0067.299-1.007-1.0070.0000.0000.0000.000
81A752ARG 10.8060.9112.376-16.476-16.7292.303-0.650-1.4000.011
82A753SER 0-0.021-0.0276.831-1.038-1.0380.0000.0000.0000.000
83A754PHE 0-0.083-0.0019.542-0.676-0.6760.0000.0000.0000.000
84A755THR 00.021-0.00711.476-0.374-0.3740.0000.0000.0000.000
85A756ASN 00.0180.0399.866-0.672-0.6720.0000.0000.0000.000
86A757VAL 00.0020.01311.689-0.288-0.2880.0000.0000.0000.000
87A758ASN 00.0440.05214.437-0.028-0.0280.0000.0000.0000.000
88A759SER 00.005-0.01211.872-0.032-0.0320.0000.0000.0000.000
89A760ARG 10.7910.92112.787-0.765-0.7650.0000.0000.0000.000
90A761MET 0-0.0390.00911.495-0.378-0.3780.0000.0000.0000.000
91A762LEU 00.0350.0245.9040.2410.2410.0000.0000.0000.000
92A763TYR 00.019-0.0087.365-0.941-0.9410.0000.0000.0000.000
93A764PHE 00.0170.0022.774-2.1021.9202.757-1.725-5.0540.015
94A765ALA 00.0440.0294.0401.1971.6420.011-0.094-0.3620.000
95A766PRO 00.0300.0276.863-0.232-0.2320.0000.0000.0000.000
96A767ASP -1-0.712-0.8159.347-1.519-1.5190.0000.0000.0000.000
97A768LEU 0-0.022-0.0155.548-0.667-0.6670.0000.0000.0000.000
98A769VAL 00.0300.0287.9270.7480.7480.0000.0000.0000.000
99A770PHE 00.026-0.0036.619-0.510-0.5100.0000.0000.0000.000
100A771ASN 00.0190.01810.2800.3240.3240.0000.0000.0000.000
101A772GLU -1-0.655-0.79512.6950.4550.4550.0000.0000.0000.000
102A773TYR 0-0.044-0.00714.451-0.100-0.1000.0000.0000.0000.000
103A774ARG 10.7930.89910.9920.4850.4850.0000.0000.0000.000
104A775MET 0-0.0340.0099.563-0.325-0.3250.0000.0000.0000.000
105A776HIS 10.8320.92310.8320.4290.4290.0000.0000.0000.000
106A777LYS 10.7920.91212.1301.1531.1530.0000.0000.0000.000
107A778SER 00.003-0.0216.453-0.227-0.2270.0000.0000.0000.000
108A779ARG 10.7940.8897.1751.8371.8370.0000.0000.0000.000
109A780MET 00.0420.0403.382-2.131-1.1030.076-0.307-0.7970.001
110A781TYR 0-0.001-0.0018.0300.8740.8740.0000.0000.0000.000
111A782SER 00.004-0.01010.8060.3790.3790.0000.0000.0000.000
112A783GLN 00.0470.0296.1950.1210.1210.0000.0000.0000.000
113A784CYS 0-0.046-0.0236.8940.8070.8070.0000.0000.0000.000
114A785VAL 00.0300.0147.8330.2890.2890.0000.0000.0000.000
115A786ARG 10.8140.9099.201-1.527-1.5270.0000.0000.0000.000
116A787MET 0-0.0030.0053.311-0.7770.7840.440-0.741-1.2590.007
117A788ARG 10.8010.8927.540-1.109-1.1090.0000.0000.0000.000
118A789HIS 10.8060.90610.288-1.706-1.7060.0000.0000.0000.000
119A790LEU 0-0.007-0.0047.354-0.125-0.1250.0000.0000.0000.000
120A791SER 00.032-0.0129.1310.0750.0750.0000.0000.0000.000
121A792GLN 00.0180.02210.713-0.390-0.3900.0000.0000.0000.000
122A793GLU -1-0.757-0.81913.7951.3031.3030.0000.0000.0000.000
123A794PHE 00.0060.0079.580-0.210-0.2100.0000.0000.0000.000
124A795GLY 00.0500.03715.011-0.162-0.1620.0000.0000.0000.000
125A796TRP 0-0.053-0.03016.776-0.134-0.1340.0000.0000.0000.000
126A797LEU 00.0030.01817.223-0.149-0.1490.0000.0000.0000.000
127A798GLN 00.0520.06519.945-0.072-0.0720.0000.0000.0000.000
128A799ILE 0-0.0040.02615.681-0.078-0.0780.0000.0000.0000.000
129A800THR 00.0320.01618.0490.0730.0730.0000.0000.0000.000
130A801PRO 00.0370.01416.0550.1500.1500.0000.0000.0000.000
131A802GLN 00.0210.02216.5650.1280.1280.0000.0000.0000.000
132A803GLU -1-0.689-0.79418.6841.2981.2980.0000.0000.0000.000
133A804PHE 00.0110.0089.1430.0580.0580.0000.0000.0000.000
134A805LEU 0-0.0090.00613.5370.1460.1460.0000.0000.0000.000
135A806CYS 0-0.0470.01915.153-0.016-0.0160.0000.0000.0000.000
136A807MET 00.0060.00814.375-0.021-0.0210.0000.0000.0000.000
137A808LYS 10.7960.8838.861-2.748-2.7480.0000.0000.0000.000
138A809ALA 0-0.014-0.00512.6490.0090.0090.0000.0000.0000.000
139A810LEU 00.0130.00415.309-0.036-0.0360.0000.0000.0000.000
140A811LEU 0-0.0100.0119.253-0.009-0.0090.0000.0000.0000.000
141A812LEU 00.0190.03210.5150.1340.1340.0000.0000.0000.000
142A813PHE 0-0.013-0.00112.0110.0310.0310.0000.0000.0000.000
143A814SER 00.0090.00412.810-0.199-0.1990.0000.0000.0000.000
144A815ILE 0-0.043-0.0077.581-0.014-0.0140.0000.0000.0000.000
145A816ILE 00.0220.03511.1440.0880.0880.0000.0000.0000.000
146A817PRO 00.0360.02112.2010.0230.0230.0000.0000.0000.000
147A818VAL 0-0.0200.01013.762-0.102-0.1020.0000.0000.0000.000
148A819ASP -1-0.701-0.77016.8690.6240.6240.0000.0000.0000.000
149A820GLY 00.0540.04617.263-0.089-0.0890.0000.0000.0000.000
150A821LEU 0-0.0050.00413.2420.0130.0130.0000.0000.0000.000
151A822LYS 10.8010.89916.795-0.740-0.7400.0000.0000.0000.000
152A823ASN 0-0.044-0.01019.210-0.093-0.0930.0000.0000.0000.000
153A824GLN 00.0320.02517.7220.0930.0930.0000.0000.0000.000
154A825LYS 10.8710.92820.578-0.467-0.4670.0000.0000.0000.000
155A826PHE 00.0010.00821.4920.0060.0060.0000.0000.0000.000
156A827PHE 00.0450.02414.2800.0060.0060.0000.0000.0000.000
157A828ASP -1-0.722-0.79819.4300.9500.9500.0000.0000.0000.000
158A829GLU -1-0.704-0.79421.7800.6520.6520.0000.0000.0000.000
159A830LEU 0-0.0080.02818.4800.0090.0090.0000.0000.0000.000
160A831ARG 10.8260.88816.984-1.364-1.3640.0000.0000.0000.000
161A832MET 0-0.0520.00020.1680.0100.0100.0000.0000.0000.000
162A833ASN 00.0170.01723.842-0.016-0.0160.0000.0000.0000.000
163A834TYR 00.016-0.02419.5110.0160.0160.0000.0000.0000.000
164A835ILE 00.0160.01221.2050.0330.0330.0000.0000.0000.000
165A836LYS 10.7800.89422.954-0.842-0.8420.0000.0000.0000.000
166A837GLU -1-0.707-0.79822.7870.7870.7870.0000.0000.0000.000
167A838LEU 0-0.012-0.02018.8350.0040.0040.0000.0000.0000.000
168A839ASP -1-0.685-0.80422.5100.8690.8690.0000.0000.0000.000
169A840ARG 10.7920.90126.030-0.743-0.7430.0000.0000.0000.000
170A841ILE 00.0150.01121.459-0.045-0.0450.0000.0000.0000.000
171A842ILE 0-0.061-0.00122.7610.0070.0070.0000.0000.0000.000
172A843ALA 00.0450.02126.078-0.037-0.0370.0000.0000.0000.000
173A844CYS 0-0.0460.02627.431-0.070-0.0700.0000.0000.0000.000
174A845LYS 10.8030.91028.744-0.610-0.6100.0000.0000.0000.000
175A846ARG 10.8200.89925.664-0.869-0.8690.0000.0000.0000.000
176A847LYS 10.8380.94332.305-0.430-0.4300.0000.0000.0000.000
177A848ASN 0-0.008-0.01234.638-0.010-0.0100.0000.0000.0000.000
178A849PRO 00.0980.05033.0870.0390.0390.0000.0000.0000.000
179A850THR 0-0.0130.01332.1270.0340.0340.0000.0000.0000.000
180A851SER 0-0.022-0.00830.6110.0490.0490.0000.0000.0000.000
181A852CYS 00.0250.01328.3880.0580.0580.0000.0000.0000.000
182A853SER 00.0080.00327.3650.0540.0540.0000.0000.0000.000
183A854ARG 10.8240.91626.499-0.671-0.6710.0000.0000.0000.000
184A855ARG 10.7590.86121.128-1.134-1.1340.0000.0000.0000.000
185A856PHE 00.0370.01122.8010.1010.1010.0000.0000.0000.000
186A857TYR 00.0010.02322.3230.0720.0720.0000.0000.0000.000
187A858GLN 00.0210.01221.3020.0810.0810.0000.0000.0000.000
188A859LEU 00.0190.00718.2570.1300.1300.0000.0000.0000.000
189A860THR 00.009-0.00917.2830.1390.1390.0000.0000.0000.000
190A861LYS 10.7590.90317.889-0.952-0.9520.0000.0000.0000.000
191A862LEU 00.0430.03413.4530.0710.0710.0000.0000.0000.000
192A863LEU 00.0280.01413.0400.2120.2120.0000.0000.0000.000
193A864ASP -1-0.719-0.82013.0911.6131.6130.0000.0000.0000.000
194A865SER 0-0.051-0.01213.6270.1140.1140.0000.0000.0000.000
195A866VAL 00.0200.0157.5850.1800.1800.0000.0000.0000.000
196A867GLN 00.0190.0379.0710.4270.4270.0000.0000.0000.000
197A868PRO 00.0320.01710.8380.0670.0670.0000.0000.0000.000
198A869ILE 00.0110.0135.810-0.166-0.1660.0000.0000.0000.000
199A870ALA 00.0620.0266.499-0.015-0.0150.0000.0000.0000.000
200A871ARG 10.8450.9357.418-1.356-1.3560.0000.0000.0000.000
201A872GLU -1-0.718-0.7869.0720.6790.6790.0000.0000.0000.000
202A873LEU 00.0170.0083.011-2.534-0.9630.139-0.430-1.2800.003
203A874HIS 00.005-0.0023.496-2.291-0.2490.542-0.519-2.0650.000
204A875GLN 00.0060.0176.273-1.535-1.5350.0000.0000.0000.000
205A876PHE 0-0.0040.0042.802-1.531-0.8300.123-0.121-0.7040.000
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