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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: 2K83R

Calculation Name: 3RLJ-A-MD59-10300ps

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 -12807547.12151
FMO2-HF: Nuclear repulsion 12567914.495586
FMO2-HF: Total energy -239632.625925
FMO2-MP2: Total energy -240272.191208


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.
-119.371-73.86984.085-36.548-93.0400.001


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.
-119.371-73.86984.085-36.548-93.04-0.001
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 : -0.041
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 10.6970.85126.778-0.740-0.7400.0000.0000.0000.000
2A673PHE 00.1070.03420.1820.0190.0190.0000.0000.0000.000
3A674LEU 00.0150.00720.1000.0640.0640.0000.0000.0000.000
4A675ASN 00.0120.01621.0140.0920.0920.0000.0000.0000.000
5A676VAL 00.0300.03520.716-0.015-0.0150.0000.0000.0000.000
6A677LEU 00.0180.01216.8080.0300.0300.0000.0000.0000.000
7A678GLU -1-0.683-0.77916.5881.2161.2160.0000.0000.0000.000
8A679ALA 0-0.0180.01717.8650.0100.0100.0000.0000.0000.000
9A680ILE 0-0.0100.01115.911-0.041-0.0410.0000.0000.0000.000
10A681GLU -1-0.682-0.77010.5113.0593.0590.0000.0000.0000.000
11A682PRO 0-0.0400.0029.680-0.238-0.2380.0000.0000.0000.000
12A683GLY 00.0290.03311.2740.3220.3220.0000.0000.0000.000
13A684VAL 0-0.0330.0119.8750.3320.3320.0000.0000.0000.000
14A685VAL 0-0.0550.0056.691-0.564-0.5640.0000.0000.0000.000
15A686CYS 0-0.0080.0037.7880.6450.6450.0000.0000.0000.000
16A687ALA 00.005-0.0066.662-0.620-0.6200.0000.0000.0000.000
17A688GLY 00.0290.0397.687-0.585-0.5850.0000.0000.0000.000
18A689HIS 10.8460.9279.5622.6062.6060.0000.0000.0000.000
19A690ASP -1-0.699-0.79311.498-0.891-0.8910.0000.0000.0000.000
20A691ASN 0-0.022-0.02712.555-0.061-0.0610.0000.0000.0000.000
21A692ASN 00.0100.03216.0910.2410.2410.0000.0000.0000.000
22A693GLN 00.0230.05916.5200.1350.1350.0000.0000.0000.000
23A694PRO 00.0260.02417.283-0.008-0.0080.0000.0000.0000.000
24A695ASP -1-0.735-0.81313.372-1.396-1.3960.0000.0000.0000.000
25A696SER 0-0.015-0.01312.9000.1010.1010.0000.0000.0000.000
26A697PHE 00.0370.0137.204-0.398-0.3980.0000.0000.0000.000
27A698ALA 00.0440.0178.266-0.849-0.8490.0000.0000.0000.000
28A699ALA 00.0140.0198.976-0.840-0.8400.0000.0000.0000.000
29A700LEU 0-0.051-0.0257.535-0.342-0.3420.0000.0000.0000.000
30A701LEU 0-0.022-0.0052.679-1.461-0.8670.390-0.135-0.848-0.001
31A702SER 0-0.030-0.0264.029-3.746-3.6120.000-0.040-0.0950.000
32A703SER 00.023-0.0016.099-0.091-0.0910.0000.0000.0000.000
33A704LEU 0-0.0050.0082.378-4.601-0.8163.226-1.492-5.5200.013
34A705ASN 00.0110.0211.647-35.208-38.82322.496-9.833-9.048-0.073
35A706GLU -1-0.711-0.7773.006-1.777-2.4660.1401.109-0.5590.001
36A707LEU 00.0030.0032.296-0.4521.2140.754-0.474-1.9450.000
37A708GLY 00.0450.0132.556-1.8570.2761.258-1.290-2.100-0.005
38A709GLU -1-0.733-0.8532.938-0.064-0.7680.2401.137-0.6730.001
39A710ARG 10.7400.8706.3374.1824.1820.0000.0000.0000.000
40A711GLN 0-0.012-0.0142.208-8.987-7.6195.340-2.386-4.323-0.008
41A712LEU 00.0070.0206.0131.2511.2510.0000.0000.0000.000
42A713VAL 00.0360.0188.2450.7300.7300.0000.0000.0000.000
43A714HIS 10.8100.8988.8420.2640.2640.0000.0000.0000.000
44A715VAL 00.0060.0077.4730.3050.3050.0000.0000.0000.000
45A716VAL 00.010-0.00110.2890.2280.2280.0000.0000.0000.000
46A717LYS 10.7890.89312.3770.2560.2560.0000.0000.0000.000
47A718TRP 00.0120.00211.6060.1140.1140.0000.0000.0000.000
48A719ALA 00.0270.00612.543-0.007-0.0070.0000.0000.0000.000
49A720LYS 10.8170.89514.633-0.540-0.5400.0000.0000.0000.000
50A721ALA 00.0080.03017.422-0.054-0.0540.0000.0000.0000.000
51A722LEU 00.0150.02415.386-0.022-0.0220.0000.0000.0000.000
52A723PRO 0-0.0010.00419.141-0.074-0.0740.0000.0000.0000.000
53A724GLY 00.0480.04221.4360.0700.0700.0000.0000.0000.000
54A725PHE 00.0040.00713.593-0.020-0.0200.0000.0000.0000.000
55A726ARG 10.8120.89219.076-0.507-0.5070.0000.0000.0000.000
56A727ASN 00.0170.03121.266-0.016-0.0160.0000.0000.0000.000
57A728LEU 00.0280.03916.119-0.024-0.0240.0000.0000.0000.000
58A729HIS 10.8730.95318.359-0.666-0.6660.0000.0000.0000.000
59A730VAL 00.0270.02317.2940.1090.1090.0000.0000.0000.000
60A731ASP -1-0.745-0.83915.1860.6040.6040.0000.0000.0000.000
61A732ASP -1-0.706-0.81913.4181.1761.1760.0000.0000.0000.000
62A733GLN 0-0.0290.00212.8480.1570.1570.0000.0000.0000.000
63A734MET 0-0.025-0.00310.1390.0170.0170.0000.0000.0000.000
64A735ALA 0-0.016-0.0069.0540.3460.3460.0000.0000.0000.000
65A736VAL 00.0060.0028.0570.7430.7430.0000.0000.0000.000
66A737ILE 0-0.0020.0097.9920.3300.3300.0000.0000.0000.000
67A738GLN 00.0270.0154.9320.2220.337-0.001-0.007-0.1070.000
68A739TYR 00.011-0.0133.3764.0724.9100.197-0.286-0.750-0.001
69A740SER 00.0140.0055.476-0.099-0.010-0.0010.000-0.0870.000
70A741TRP 0-0.0180.0012.894-7.112-2.4746.039-1.766-8.912-0.003
71A742MET 0-0.0030.0092.382-7.565-3.0725.868-2.442-7.9200.006
72A743GLY 00.0380.0143.1882.8182.9080.0780.209-0.3770.000
73A744LEU 0-0.036-0.0186.0810.7060.7060.0000.0000.0000.000
74A745MET 0-0.0700.0062.352-5.084-1.2184.477-1.815-6.5270.015
75A746VAL 00.0330.0272.6162.3975.4973.027-2.113-4.0140.016
76A747PHE 00.011-0.0043.196-0.013-0.4210.1510.653-0.3950.003
77A748ALA 00.0120.0025.262-0.784-0.766-0.001-0.007-0.0110.000
78A749MET 0-0.0290.0142.537-5.735-3.3472.935-1.571-3.7520.016
79A750GLY 00.0510.0254.452-3.013-2.8290.003-0.052-0.1350.000
80A751TRP 00.0290.0097.221-1.143-1.1430.0000.0000.0000.000
81A752ARG 10.7930.8982.273-18.072-19.0613.385-0.828-1.5680.013
82A753SER 0-0.013-0.0186.895-1.098-1.0980.0000.0000.0000.000
83A754PHE 0-0.0370.0199.614-0.713-0.7130.0000.0000.0000.000
84A755THR 00.008-0.01111.392-0.418-0.4180.0000.0000.0000.000
85A756ASN 00.0130.03410.010-0.711-0.7110.0000.0000.0000.000
86A757VAL 00.0090.01211.778-0.322-0.3220.0000.0000.0000.000
87A758ASN 00.0090.02914.516-0.045-0.0450.0000.0000.0000.000
88A759SER 00.021-0.01011.856-0.047-0.0470.0000.0000.0000.000
89A760ARG 10.8190.92312.633-0.721-0.7210.0000.0000.0000.000
90A761MET 0-0.050-0.00311.513-0.340-0.3400.0000.0000.0000.000
91A762LEU 00.0220.0155.9680.3210.3210.0000.0000.0000.000
92A763TYR 00.0270.0037.236-0.987-0.9870.0000.0000.0000.000
93A764PHE 00.0190.0092.734-1.7352.0713.312-1.600-5.5170.011
94A765ALA 00.0430.0274.0751.7752.1990.010-0.088-0.3460.000
95A766PRO 00.0210.0206.900-0.245-0.2450.0000.0000.0000.000
96A767ASP -1-0.715-0.8239.512-1.400-1.4000.0000.0000.0000.000
97A768LEU 0-0.009-0.0135.615-0.748-0.7480.0000.0000.0000.000
98A769VAL 00.0200.0208.0890.7350.7350.0000.0000.0000.000
99A770PHE 00.024-0.0036.733-0.559-0.5590.0000.0000.0000.000
100A771ASN 00.0160.01610.3540.3300.3300.0000.0000.0000.000
101A772GLU -1-0.680-0.81012.7690.3890.3890.0000.0000.0000.000
102A773TYR 0-0.061-0.01214.531-0.130-0.1300.0000.0000.0000.000
103A774ARG 10.8030.90210.8900.5620.5620.0000.0000.0000.000
104A775MET 0-0.0240.0139.674-0.354-0.3540.0000.0000.0000.000
105A776HIS 10.8250.92510.6620.4790.4790.0000.0000.0000.000
106A777LYS 10.8080.90012.0021.2511.2510.0000.0000.0000.000
107A778SER 00.023-0.0086.328-0.260-0.2600.0000.0000.0000.000
108A779ARG 10.7760.8706.9291.9581.9580.0000.0000.0000.000
109A780MET 00.0520.0403.585-1.910-0.9940.065-0.216-0.7660.000
110A781TYR 00.0260.0078.0750.8330.8330.0000.0000.0000.000
111A782SER 0-0.018-0.01810.9860.4360.4360.0000.0000.0000.000
112A783GLN 00.0540.0106.3830.1610.1610.0000.0000.0000.000
113A784CYS 0-0.064-0.0316.9820.7720.7720.0000.0000.0000.000
114A785VAL 00.0340.0137.9290.3770.3770.0000.0000.0000.000
115A786ARG 10.7710.8909.204-1.594-1.5940.0000.0000.0000.000
116A787MET 0-0.0050.0033.487-0.4240.9780.301-0.618-1.0840.005
117A788ARG 10.8040.8787.602-1.008-1.0080.0000.0000.0000.000
118A789HIS 10.8160.91510.376-1.739-1.7390.0000.0000.0000.000
119A790LEU 00.0000.0027.286-0.102-0.1020.0000.0000.0000.000
120A791SER 00.019-0.0159.1510.0460.0460.0000.0000.0000.000
121A792GLN 00.0090.01210.791-0.371-0.3710.0000.0000.0000.000
122A793GLU -1-0.750-0.82313.9111.3681.3680.0000.0000.0000.000
123A794PHE 00.0000.0029.517-0.225-0.2250.0000.0000.0000.000
124A795GLY 00.0390.03114.938-0.158-0.1580.0000.0000.0000.000
125A796TRP 0-0.036-0.02716.735-0.097-0.0970.0000.0000.0000.000
126A797LEU 0-0.0100.01716.926-0.143-0.1430.0000.0000.0000.000
127A798GLN 00.0340.04519.854-0.076-0.0760.0000.0000.0000.000
128A799ILE 0-0.0220.00715.665-0.058-0.0580.0000.0000.0000.000
129A800THR 00.0010.00418.1370.0700.0700.0000.0000.0000.000
130A801PRO 00.0110.00016.2240.1550.1550.0000.0000.0000.000
131A802GLN 00.0250.02616.4750.1860.1860.0000.0000.0000.000
132A803GLU -1-0.698-0.78318.4471.3971.3970.0000.0000.0000.000
133A804PHE 00.0170.0159.1000.0440.0440.0000.0000.0000.000
134A805LEU 0-0.0240.00213.4080.1610.1610.0000.0000.0000.000
135A806CYS 0-0.0480.01815.040-0.004-0.0040.0000.0000.0000.000
136A807MET 0-0.0020.00814.224-0.004-0.0040.0000.0000.0000.000
137A808LYS 10.7950.8878.768-3.027-3.0270.0000.0000.0000.000
138A809ALA 0-0.013-0.00512.4500.0340.0340.0000.0000.0000.000
139A810LEU 00.0180.00415.166-0.039-0.0390.0000.0000.0000.000
140A811LEU 0-0.0090.0119.017-0.015-0.0150.0000.0000.0000.000
141A812LEU 00.0050.02810.5400.1510.1510.0000.0000.0000.000
142A813PHE 0-0.0060.00212.0730.0190.0190.0000.0000.0000.000
143A814SER 00.0080.00712.876-0.211-0.2110.0000.0000.0000.000
144A815ILE 0-0.051-0.0097.647-0.008-0.0080.0000.0000.0000.000
145A816ILE 00.0080.02311.2260.0870.0870.0000.0000.0000.000
146A817PRO 00.0070.00512.1880.0270.0270.0000.0000.0000.000
147A818VAL 00.0330.03513.881-0.081-0.0810.0000.0000.0000.000
148A819ASP -1-0.735-0.79217.0240.6320.6320.0000.0000.0000.000
149A820GLY 00.0340.04117.440-0.090-0.0900.0000.0000.0000.000
150A821LEU 0-0.011-0.00513.3890.0180.0180.0000.0000.0000.000
151A822LYS 10.7610.86816.959-0.745-0.7450.0000.0000.0000.000
152A823ASN 0-0.063-0.00819.293-0.104-0.1040.0000.0000.0000.000
153A824GLN 00.0370.02917.9680.1010.1010.0000.0000.0000.000
154A825LYS 10.8480.91420.765-0.489-0.4890.0000.0000.0000.000
155A826PHE 0-0.0130.00121.745-0.001-0.0010.0000.0000.0000.000
156A827PHE 00.0450.02114.4030.0050.0050.0000.0000.0000.000
157A828ASP -1-0.676-0.80519.6050.9850.9850.0000.0000.0000.000
158A829GLU -1-0.702-0.78122.0040.6910.6910.0000.0000.0000.000
159A830LEU 0-0.0070.02018.6040.0160.0160.0000.0000.0000.000
160A831ARG 10.8260.88216.969-1.455-1.4550.0000.0000.0000.000
161A832MET 0-0.0140.03120.2770.0140.0140.0000.0000.0000.000
162A833ASN 00.0000.01723.913-0.028-0.0280.0000.0000.0000.000
163A834TYR 00.007-0.02719.1680.0210.0210.0000.0000.0000.000
164A835ILE 00.0110.02421.2620.0520.0520.0000.0000.0000.000
165A836LYS 10.7760.89022.868-0.896-0.8960.0000.0000.0000.000
166A837GLU -1-0.723-0.81822.7380.8390.8390.0000.0000.0000.000
167A838LEU 00.0410.00718.8640.0030.0030.0000.0000.0000.000
168A839ASP -1-0.710-0.80722.5320.9020.9020.0000.0000.0000.000
169A840ARG 10.8430.91326.077-0.795-0.7950.0000.0000.0000.000
170A841ILE 0-0.028-0.01321.301-0.046-0.0460.0000.0000.0000.000
171A842ILE 0-0.0330.00622.725-0.008-0.0080.0000.0000.0000.000
172A843ALA 00.0330.01325.965-0.041-0.0410.0000.0000.0000.000
173A844CYS 0-0.076-0.00727.330-0.077-0.0770.0000.0000.0000.000
174A845LYS 10.8080.92628.777-0.654-0.6540.0000.0000.0000.000
175A846ARG 10.8260.90925.620-0.930-0.9300.0000.0000.0000.000
176A847LYS 10.8690.94032.264-0.455-0.4550.0000.0000.0000.000
177A848ASN 0-0.004-0.00334.499-0.016-0.0160.0000.0000.0000.000
178A849PRO 00.0460.02033.1590.0400.0400.0000.0000.0000.000
179A850THR 0-0.0050.00532.0600.0370.0370.0000.0000.0000.000
180A851SER 00.0030.01330.7020.0490.0490.0000.0000.0000.000
181A852CYS 00.0020.00128.3460.0520.0520.0000.0000.0000.000
182A853SER 0-0.0030.00627.2420.0570.0570.0000.0000.0000.000
183A854ARG 10.8160.91826.242-0.715-0.7150.0000.0000.0000.000
184A855ARG 10.7560.86021.257-1.196-1.1960.0000.0000.0000.000
185A856PHE 00.0530.02122.7070.1070.1070.0000.0000.0000.000
186A857TYR 0-0.0120.01422.3460.0810.0810.0000.0000.0000.000
187A858GLN 0-0.0070.00421.1020.1000.1000.0000.0000.0000.000
188A859LEU 00.0350.01218.1810.1330.1330.0000.0000.0000.000
189A860THR 00.017-0.00617.2460.1440.1440.0000.0000.0000.000
190A861LYS 10.7720.90518.063-1.020-1.0200.0000.0000.0000.000
191A862LEU 00.0350.02713.2960.0740.0740.0000.0000.0000.000
192A863LEU 00.0340.02712.9230.2340.2340.0000.0000.0000.000
193A864ASP -1-0.708-0.81613.1251.7251.7250.0000.0000.0000.000
194A865SER 0-0.057-0.03013.5380.1190.1190.0000.0000.0000.000
195A866VAL 00.0370.0327.5410.1250.1250.0000.0000.0000.000
196A867GLN 00.0500.0509.1110.4930.4930.0000.0000.0000.000
197A868PRO 0-0.021-0.01310.7740.0880.0880.0000.0000.0000.000
198A869ILE 0-0.0040.0095.599-0.151-0.1510.0000.0000.0000.000
199A870ALA 00.0120.0116.5500.1490.1490.0000.0000.0000.000
200A871ARG 10.8340.9297.377-1.412-1.4120.0000.0000.0000.000
201A872GLU -1-0.722-0.8229.2570.7200.7200.0000.0000.0000.000
202A873LEU 00.0180.0082.948-2.601-1.0770.166-0.438-1.2520.003
203A874HIS 00.0150.0083.493-1.6350.1680.389-0.457-1.7350.001
204A875GLN 00.0160.0216.381-1.454-1.4540.0000.0000.0000.000
205A876PHE 00.0050.0072.804-1.495-0.8080.145-0.129-0.7030.000
206A877THR 00.018-0.0222.361-7.778-5.3093.301-1.716-4.055-0.008
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