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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: 638VZ

Calculation Name: 3RLJ-A-MD59-10200ps

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 -12826889.61215
FMO2-HF: Nuclear repulsion 12587257.049372
FMO2-HF: Total energy -239632.562778
FMO2-MP2: Total energy -240272.215404


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.
-118.511-72.55882.948-36.497-92.403-0.002


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.
-118.511-72.55882.948-36.497-92.4030.002
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 : 0.003 / q_NPA : -0.040
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 10.7410.87426.693-0.743-0.7430.0000.0000.0000.000
2A673PHE 00.0710.01720.2370.0230.0230.0000.0000.0000.000
3A674LEU 00.0250.00620.1060.0700.0700.0000.0000.0000.000
4A675ASN 0-0.0140.00220.9930.0920.0920.0000.0000.0000.000
5A676VAL 00.0420.03620.7470.0100.0100.0000.0000.0000.000
6A677LEU 00.0150.00916.7170.0340.0340.0000.0000.0000.000
7A678GLU -1-0.688-0.78416.6531.2351.2350.0000.0000.0000.000
8A679ALA 00.0000.02417.8180.0240.0240.0000.0000.0000.000
9A680ILE 0-0.030-0.00116.064-0.058-0.0580.0000.0000.0000.000
10A681GLU -1-0.728-0.79510.5113.0223.0220.0000.0000.0000.000
11A682PRO 00.0100.0269.518-0.197-0.1970.0000.0000.0000.000
12A683GLY 00.0560.04611.0610.3950.3950.0000.0000.0000.000
13A684VAL 0-0.028-0.0039.6690.3710.3710.0000.0000.0000.000
14A685VAL 0-0.0480.0056.696-0.559-0.5590.0000.0000.0000.000
15A686CYS 0-0.008-0.0017.5720.6770.6770.0000.0000.0000.000
16A687ALA 00.0220.0046.590-0.612-0.6120.0000.0000.0000.000
17A688GLY 00.0370.0307.739-0.543-0.5430.0000.0000.0000.000
18A689HIS 10.7790.8939.5632.5772.5770.0000.0000.0000.000
19A690ASP -1-0.689-0.82311.512-0.886-0.8860.0000.0000.0000.000
20A691ASN 0-0.033-0.03812.703-0.132-0.1320.0000.0000.0000.000
21A692ASN 00.0010.02416.1850.2490.2490.0000.0000.0000.000
22A693GLN 00.0530.09116.3200.1450.1450.0000.0000.0000.000
23A694PRO 00.0120.02517.197-0.012-0.0120.0000.0000.0000.000
24A695ASP -1-0.784-0.84513.155-1.407-1.4070.0000.0000.0000.000
25A696SER 0-0.007-0.00212.6080.0860.0860.0000.0000.0000.000
26A697PHE 00.0410.0257.206-0.452-0.4520.0000.0000.0000.000
27A698ALA 00.0470.0168.253-0.901-0.9010.0000.0000.0000.000
28A699ALA 00.0100.0219.082-0.785-0.7850.0000.0000.0000.000
29A700LEU 0-0.039-0.0177.434-0.450-0.4500.0000.0000.0000.000
30A701LEU 0-0.016-0.0062.692-1.625-1.0720.569-0.154-0.968-0.001
31A702SER 0-0.010-0.0094.056-3.745-3.6160.000-0.037-0.0920.000
32A703SER 00.0060.0066.2780.2790.2790.0000.0000.0000.000
33A704LEU 0-0.0080.0052.445-4.343-0.4842.049-1.315-4.5930.011
34A705ASN 00.0360.0341.653-35.178-38.92722.688-9.782-9.157-0.073
35A706GLU -1-0.729-0.7812.998-1.444-2.2180.1351.187-0.5480.001
36A707LEU 0-0.012-0.0052.323-0.6811.0490.727-0.478-1.9790.000
37A708GLY 00.0360.0112.611-2.2210.0051.363-1.405-2.184-0.005
38A709GLU -1-0.677-0.8202.9000.207-0.6470.2551.276-0.6770.001
39A710ARG 10.7080.8516.3564.2084.2080.0000.0000.0000.000
40A711GLN 00.002-0.0142.248-7.575-5.7604.049-2.108-3.756-0.005
41A712LEU 00.0010.0245.8631.2551.2550.0000.0000.0000.000
42A713VAL 00.0050.0127.9550.7170.7170.0000.0000.0000.000
43A714HIS 10.8210.8899.0090.1630.1630.0000.0000.0000.000
44A715VAL 00.0170.0117.4120.2750.2750.0000.0000.0000.000
45A716VAL 00.0130.00310.1670.2200.2200.0000.0000.0000.000
46A717LYS 10.7960.90612.2490.1780.1780.0000.0000.0000.000
47A718TRP 00.0090.00411.4650.1050.1050.0000.0000.0000.000
48A719ALA 00.0210.00312.472-0.018-0.0180.0000.0000.0000.000
49A720LYS 10.8320.90314.551-0.644-0.6440.0000.0000.0000.000
50A721ALA 0-0.0110.01717.413-0.066-0.0660.0000.0000.0000.000
51A722LEU 00.0430.03215.322-0.030-0.0300.0000.0000.0000.000
52A723PRO 0-0.0160.00519.040-0.080-0.0800.0000.0000.0000.000
53A724GLY 00.0370.02221.2230.0720.0720.0000.0000.0000.000
54A725PHE 00.0220.01613.328-0.020-0.0200.0000.0000.0000.000
55A726ARG 10.7780.88518.736-0.546-0.5460.0000.0000.0000.000
56A727ASN 00.001-0.00420.999-0.026-0.0260.0000.0000.0000.000
57A728LEU 00.0300.04015.854-0.025-0.0250.0000.0000.0000.000
58A729HIS 10.8700.96118.442-0.693-0.6930.0000.0000.0000.000
59A730VAL 00.0210.00717.1870.1110.1110.0000.0000.0000.000
60A731ASP -1-0.753-0.86114.9870.6790.6790.0000.0000.0000.000
61A732ASP -1-0.711-0.82113.2861.2261.2260.0000.0000.0000.000
62A733GLN 0-0.0220.00412.6890.1640.1640.0000.0000.0000.000
63A734MET 0-0.061-0.0059.9760.0720.0720.0000.0000.0000.000
64A735ALA 00.005-0.0028.9340.4090.4090.0000.0000.0000.000
65A736VAL 00.0240.0137.8990.7930.7930.0000.0000.0000.000
66A737ILE 0-0.0010.0157.6330.4020.4020.0000.0000.0000.000
67A738GLN 0-0.014-0.0084.7060.1620.302-0.001-0.012-0.1270.000
68A739TYR 0-0.004-0.0183.2144.9595.7900.397-0.293-0.934-0.002
69A740SER 00.0280.0095.476-0.271-0.185-0.0010.000-0.0850.000
70A741TRP 0-0.030-0.0032.983-8.039-2.4634.555-1.806-8.324-0.004
71A742MET 0-0.0050.0042.482-7.851-3.2956.053-2.469-8.1400.010
72A743GLY 00.0310.0193.3002.4182.5900.0560.113-0.3410.000
73A744LEU 0-0.033-0.0176.0580.6950.6950.0000.0000.0000.000
74A745MET 0-0.0760.0062.339-5.178-1.6976.232-2.010-7.7020.016
75A746VAL 00.0300.0232.6542.7235.7543.130-2.058-4.1020.014
76A747PHE 00.015-0.0043.2250.002-0.3050.1350.548-0.3770.002
77A748ALA 00.0100.0015.324-0.742-0.723-0.001-0.007-0.0100.000
78A749MET 0-0.0330.0082.536-5.488-3.1322.857-1.496-3.7170.016
79A750GLY 00.0470.0264.406-2.964-2.7750.004-0.056-0.1370.000
80A751TRP 00.0240.0087.387-0.967-0.9670.0000.0000.0000.000
81A752ARG 10.7940.9052.253-18.460-19.4503.464-0.885-1.5890.014
82A753SER 0-0.008-0.0176.934-1.128-1.1280.0000.0000.0000.000
83A754PHE 0-0.0430.0239.653-0.709-0.7090.0000.0000.0000.000
84A755THR 00.025-0.01111.393-0.424-0.4240.0000.0000.0000.000
85A756ASN 00.0020.0279.942-0.605-0.6050.0000.0000.0000.000
86A757VAL 0-0.032-0.00711.933-0.328-0.3280.0000.0000.0000.000
87A758ASN 00.0310.02914.680-0.007-0.0070.0000.0000.0000.000
88A759SER 00.015-0.01011.914-0.040-0.0400.0000.0000.0000.000
89A760ARG 10.8200.91612.689-0.716-0.7160.0000.0000.0000.000
90A761MET 0-0.085-0.02911.595-0.347-0.3470.0000.0000.0000.000
91A762LEU 00.0290.0235.9940.2900.2900.0000.0000.0000.000
92A763TYR 00.0230.0027.351-1.112-1.1120.0000.0000.0000.000
93A764PHE 00.0310.0122.827-1.6062.2382.234-1.422-4.6550.011
94A765ALA 00.0450.0314.1761.8312.1930.005-0.063-0.3040.000
95A766PRO 0-0.0100.0056.993-0.276-0.2760.0000.0000.0000.000
96A767ASP -1-0.759-0.8449.436-1.467-1.4670.0000.0000.0000.000
97A768LEU 00.0020.0005.624-0.699-0.6990.0000.0000.0000.000
98A769VAL 00.0050.0127.9540.8410.8410.0000.0000.0000.000
99A770PHE 00.0290.0016.620-0.478-0.4780.0000.0000.0000.000
100A771ASN 00.0270.00710.3670.3360.3360.0000.0000.0000.000
101A772GLU -1-0.689-0.79712.7420.3540.3540.0000.0000.0000.000
102A773TYR 0-0.0120.00514.428-0.111-0.1110.0000.0000.0000.000
103A774ARG 10.8050.90010.8200.5680.5680.0000.0000.0000.000
104A775MET 0-0.0260.0089.540-0.392-0.3920.0000.0000.0000.000
105A776HIS 10.8150.90210.4770.4790.4790.0000.0000.0000.000
106A777LYS 10.8290.93011.9981.3001.3000.0000.0000.0000.000
107A778SER 00.027-0.0066.319-0.245-0.2450.0000.0000.0000.000
108A779ARG 10.7960.8946.9911.9771.9770.0000.0000.0000.000
109A780MET 00.0490.0453.710-1.848-0.9710.068-0.198-0.7480.000
110A781TYR 00.014-0.0077.9700.8590.8590.0000.0000.0000.000
111A782SER 0-0.013-0.02110.9420.4320.4320.0000.0000.0000.000
112A783GLN 00.0180.0006.3490.1290.1290.0000.0000.0000.000
113A784CYS 0-0.044-0.0227.0310.8020.8020.0000.0000.0000.000
114A785VAL 00.0310.0097.9650.3710.3710.0000.0000.0000.000
115A786ARG 10.7650.8879.272-1.527-1.5270.0000.0000.0000.000
116A787MET 0-0.0060.0053.522-0.4891.0090.484-0.717-1.2640.007
117A788ARG 10.7970.8757.431-0.933-0.9330.0000.0000.0000.000
118A789HIS 10.8530.93010.224-1.675-1.6750.0000.0000.0000.000
119A790LEU 00.0060.0017.161-0.101-0.1010.0000.0000.0000.000
120A791SER 00.026-0.0119.1410.0710.0710.0000.0000.0000.000
121A792GLN 00.0080.02210.773-0.395-0.3950.0000.0000.0000.000
122A793GLU -1-0.698-0.79313.8571.3681.3680.0000.0000.0000.000
123A794PHE 00.0100.0109.583-0.206-0.2060.0000.0000.0000.000
124A795GLY 00.0300.03414.902-0.153-0.1530.0000.0000.0000.000
125A796TRP 0-0.0230.00416.782-0.107-0.1070.0000.0000.0000.000
126A797LEU 00.0200.01817.016-0.133-0.1330.0000.0000.0000.000
127A798GLN 0-0.0270.01419.975-0.089-0.0890.0000.0000.0000.000
128A799ILE 0-0.0330.01315.610-0.060-0.0600.0000.0000.0000.000
129A800THR 00.0450.01618.1160.0760.0760.0000.0000.0000.000
130A801PRO 00.0340.00716.1690.1570.1570.0000.0000.0000.000
131A802GLN 0-0.0140.00416.5470.1320.1320.0000.0000.0000.000
132A803GLU -1-0.686-0.79118.6341.3831.3830.0000.0000.0000.000
133A804PHE 00.0040.0079.1800.0890.0890.0000.0000.0000.000
134A805LEU 0-0.0160.00213.4950.1570.1570.0000.0000.0000.000
135A806CYS 0-0.0460.02815.1170.0020.0020.0000.0000.0000.000
136A807MET 00.0010.00914.2700.0060.0060.0000.0000.0000.000
137A808LYS 10.7900.8828.755-3.043-3.0430.0000.0000.0000.000
138A809ALA 0-0.008-0.00512.4920.0310.0310.0000.0000.0000.000
139A810LEU 00.0130.00215.250-0.038-0.0380.0000.0000.0000.000
140A811LEU 0-0.0130.0109.145-0.006-0.0060.0000.0000.0000.000
141A812LEU 00.0070.02610.5420.1520.1520.0000.0000.0000.000
142A813PHE 0-0.011-0.00212.0800.0260.0260.0000.0000.0000.000
143A814SER 00.0150.01312.850-0.217-0.2170.0000.0000.0000.000
144A815ILE 0-0.034-0.0047.654-0.007-0.0070.0000.0000.0000.000
145A816ILE 00.0150.02611.2180.0980.0980.0000.0000.0000.000
146A817PRO 00.0160.00912.3270.0110.0110.0000.0000.0000.000
147A818VAL 00.0140.02713.868-0.086-0.0860.0000.0000.0000.000
148A819ASP -1-0.733-0.80317.1060.6360.6360.0000.0000.0000.000
149A820GLY 00.0450.04617.187-0.081-0.0810.0000.0000.0000.000
150A821LEU 0-0.029-0.00613.1790.0190.0190.0000.0000.0000.000
151A822LYS 10.8140.89216.688-0.777-0.7770.0000.0000.0000.000
152A823ASN 0-0.0630.00019.181-0.102-0.1020.0000.0000.0000.000
153A824GLN 00.0330.02217.8680.1060.1060.0000.0000.0000.000
154A825LYS 10.8360.92520.667-0.482-0.4820.0000.0000.0000.000
155A826PHE 00.009-0.00421.6540.0110.0110.0000.0000.0000.000
156A827PHE 00.0290.01214.2160.0180.0180.0000.0000.0000.000
157A828ASP -1-0.706-0.80319.4170.9770.9770.0000.0000.0000.000
158A829GLU -1-0.721-0.79021.7900.7080.7080.0000.0000.0000.000
159A830LEU 0-0.0210.01518.4500.0150.0150.0000.0000.0000.000
160A831ARG 10.8250.87917.037-1.438-1.4380.0000.0000.0000.000
161A832MET 0-0.0190.01620.1320.0230.0230.0000.0000.0000.000
162A833ASN 00.0060.01323.824-0.028-0.0280.0000.0000.0000.000
163A834TYR 0-0.011-0.03719.2670.0180.0180.0000.0000.0000.000
164A835ILE 00.0240.02521.3280.0450.0450.0000.0000.0000.000
165A836LYS 10.7890.90622.880-0.890-0.8900.0000.0000.0000.000
166A837GLU -1-0.731-0.79922.7130.8400.8400.0000.0000.0000.000
167A838LEU 00.0400.00418.8140.0010.0010.0000.0000.0000.000
168A839ASP -1-0.673-0.80022.5050.9010.9010.0000.0000.0000.000
169A840ARG 10.8090.90726.041-0.798-0.7980.0000.0000.0000.000
170A841ILE 00.0070.00321.362-0.044-0.0440.0000.0000.0000.000
171A842ILE 0-0.0240.02122.8010.0000.0000.0000.0000.0000.000
172A843ALA 00.0500.01626.023-0.038-0.0380.0000.0000.0000.000
173A844CYS 0-0.084-0.00827.474-0.078-0.0780.0000.0000.0000.000
174A845LYS 10.8210.91128.774-0.664-0.6640.0000.0000.0000.000
175A846ARG 10.8010.90225.550-0.929-0.9290.0000.0000.0000.000
176A847LYS 10.8220.93032.205-0.453-0.4530.0000.0000.0000.000
177A848ASN 00.0170.00234.579-0.009-0.0090.0000.0000.0000.000
178A849PRO 00.0360.02233.1010.0400.0400.0000.0000.0000.000
179A850THR 0-0.0020.00132.0140.0400.0400.0000.0000.0000.000
180A851SER 0-0.033-0.00230.0500.0320.0320.0000.0000.0000.000
181A852CYS 0-0.011-0.01228.3590.0540.0540.0000.0000.0000.000
182A853SER 0-0.0130.00027.2990.0540.0540.0000.0000.0000.000
183A854ARG 10.8230.90926.435-0.692-0.6920.0000.0000.0000.000
184A855ARG 10.7770.86921.238-1.175-1.1750.0000.0000.0000.000
185A856PHE 00.0620.01922.7380.1110.1110.0000.0000.0000.000
186A857TYR 0-0.048-0.02422.3060.0880.0880.0000.0000.0000.000
187A858GLN 00.0130.00421.2190.0720.0720.0000.0000.0000.000
188A859LEU 00.0240.00818.1750.1350.1350.0000.0000.0000.000
189A860THR 00.015-0.00217.1340.1470.1470.0000.0000.0000.000
190A861LYS 10.7400.90417.844-0.966-0.9660.0000.0000.0000.000
191A862LEU 00.0280.03013.4200.0610.0610.0000.0000.0000.000
192A863LEU 00.0370.02412.5480.2220.2220.0000.0000.0000.000
193A864ASP -1-0.706-0.81813.0251.6731.6730.0000.0000.0000.000
194A865SER 0-0.082-0.04213.5380.0970.0970.0000.0000.0000.000
195A866VAL 00.0560.0357.5060.1260.1260.0000.0000.0000.000
196A867GLN 00.0480.0449.1360.4820.4820.0000.0000.0000.000
197A868PRO 00.004-0.00210.7380.0900.0900.0000.0000.0000.000
198A869ILE 0-0.036-0.0065.512-0.181-0.1810.0000.0000.0000.000
199A870ALA 00.0240.0146.4480.1460.1460.0000.0000.0000.000
200A871ARG 10.8000.9287.449-1.456-1.4560.0000.0000.0000.000
201A872GLU -1-0.708-0.7949.1260.5750.5750.0000.0000.0000.000
202A873LEU 00.0100.0052.791-2.683-1.1050.332-0.497-1.4130.004
203A874HIS 00.0130.0013.681-1.765-0.0720.230-0.415-1.5080.000
204A875GLN 00.0040.0206.365-1.525-1.5250.0000.0000.0000.000
205A876PHE 00.0040.0092.779-1.435-0.7430.155-0.122-0.7250.000
206A877THR 00.013-0.0162.282-7.625-5.7914.290-1.813-4.311-0.008
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