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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: 7J5VK

Calculation Name: 3RLJ-A-MD59-10400ps

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 -12832369.519911
FMO2-HF: Nuclear repulsion 12592737.237097
FMO2-HF: Total energy -239632.282814
FMO2-MP2: Total energy -240271.963446


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.
-121.249-73.18484.128-37.705-94.492-0.006


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.
-121.249-73.18484.128-37.705-94.4920.006
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 : -0.037
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 10.7670.88226.843-0.736-0.7360.0000.0000.0000.000
2A673PHE 00.0880.02620.2620.0230.0230.0000.0000.0000.000
3A674LEU 0-0.0050.00620.0280.0630.0630.0000.0000.0000.000
4A675ASN 00.0060.01320.9670.1010.1010.0000.0000.0000.000
5A676VAL 0-0.0010.01920.695-0.019-0.0190.0000.0000.0000.000
6A677LEU 00.0200.01116.9720.0290.0290.0000.0000.0000.000
7A678GLU -1-0.701-0.80316.5151.2101.2100.0000.0000.0000.000
8A679ALA 00.0180.02817.6860.0250.0250.0000.0000.0000.000
9A680ILE 0-0.021-0.00415.991-0.039-0.0390.0000.0000.0000.000
10A681GLU -1-0.718-0.78010.3613.0743.0740.0000.0000.0000.000
11A682PRO 0-0.0040.0259.718-0.202-0.2020.0000.0000.0000.000
12A683GLY 00.0460.04711.1880.3730.3730.0000.0000.0000.000
13A684VAL 0-0.0420.0019.8050.3340.3340.0000.0000.0000.000
14A685VAL 0-0.0310.0126.785-0.524-0.5240.0000.0000.0000.000
15A686CYS 00.0000.0057.5300.6400.6400.0000.0000.0000.000
16A687ALA 00.004-0.0066.446-0.580-0.5800.0000.0000.0000.000
17A688GLY 00.0510.0427.679-0.471-0.4710.0000.0000.0000.000
18A689HIS 10.8030.9259.3982.8372.8370.0000.0000.0000.000
19A690ASP -1-0.703-0.80811.367-0.892-0.8920.0000.0000.0000.000
20A691ASN 0-0.041-0.03912.633-0.120-0.1200.0000.0000.0000.000
21A692ASN 00.0330.03416.0660.2580.2580.0000.0000.0000.000
22A693GLN 0-0.0160.04216.4370.1700.1700.0000.0000.0000.000
23A694PRO 0-0.0370.00417.3990.0070.0070.0000.0000.0000.000
24A695ASP -1-0.735-0.82113.201-1.442-1.4420.0000.0000.0000.000
25A696SER 0-0.008-0.00712.7990.0730.0730.0000.0000.0000.000
26A697PHE 00.0300.0087.269-0.395-0.3950.0000.0000.0000.000
27A698ALA 00.0420.0218.314-0.854-0.8540.0000.0000.0000.000
28A699ALA 00.0190.0319.191-0.795-0.7950.0000.0000.0000.000
29A700LEU 0-0.031-0.0167.579-0.350-0.3500.0000.0000.0000.000
30A701LEU 0-0.021-0.0072.739-1.492-0.8870.277-0.123-0.758-0.001
31A702SER 0-0.020-0.0104.059-4.023-3.8860.000-0.037-0.0990.000
32A703SER 00.0420.0236.0650.0940.0940.0000.0000.0000.000
33A704LEU 0-0.0120.0032.389-4.374-0.5692.394-1.366-4.8330.011
34A705ASN 00.0150.0241.676-35.196-37.42120.669-9.362-9.083-0.074
35A706GLU -1-0.693-0.7813.006-1.555-2.2430.1291.082-0.5240.001
36A707LEU 0-0.019-0.0022.277-0.8030.9520.990-0.542-2.2030.000
37A708GLY 00.0400.0092.583-1.7300.4370.974-1.142-1.999-0.005
38A709GLU -1-0.723-0.8413.030-0.329-0.6410.1920.773-0.6530.001
39A710ARG 10.7710.8676.4564.2504.2500.0000.0000.0000.000
40A711GLN 00.004-0.0122.159-8.843-7.6105.295-2.403-4.125-0.006
41A712LEU 00.0000.0135.8231.3151.3150.0000.0000.0000.000
42A713VAL 00.0230.0217.9650.7350.7350.0000.0000.0000.000
43A714HIS 10.8170.9048.9760.3130.3130.0000.0000.0000.000
44A715VAL 0-0.018-0.0017.1280.3590.3590.0000.0000.0000.000
45A716VAL 00.0060.00110.0750.2190.2190.0000.0000.0000.000
46A717LYS 10.8230.91912.1680.2410.2410.0000.0000.0000.000
47A718TRP 00.0010.00311.3920.1290.1290.0000.0000.0000.000
48A719ALA 00.0180.00512.527-0.009-0.0090.0000.0000.0000.000
49A720LYS 10.8110.89014.601-0.572-0.5720.0000.0000.0000.000
50A721ALA 0-0.0090.02117.381-0.082-0.0820.0000.0000.0000.000
51A722LEU 00.0080.02215.431-0.012-0.0120.0000.0000.0000.000
52A723PRO 00.0270.01219.112-0.068-0.0680.0000.0000.0000.000
53A724GLY 00.0590.05121.4710.0740.0740.0000.0000.0000.000
54A725PHE 00.0090.00913.573-0.010-0.0100.0000.0000.0000.000
55A726ARG 10.7590.86518.936-0.512-0.5120.0000.0000.0000.000
56A727ASN 00.0060.01321.151-0.023-0.0230.0000.0000.0000.000
57A728LEU 00.0170.03315.966-0.018-0.0180.0000.0000.0000.000
58A729HIS 10.8810.96318.328-0.696-0.6960.0000.0000.0000.000
59A730VAL 0-0.0040.00017.1530.1020.1020.0000.0000.0000.000
60A731ASP -1-0.716-0.83314.8790.6500.6500.0000.0000.0000.000
61A732ASP -1-0.708-0.80613.2801.2061.2060.0000.0000.0000.000
62A733GLN 0-0.0060.00912.7680.1580.1580.0000.0000.0000.000
63A734MET 0-0.0250.0009.8760.0400.0400.0000.0000.0000.000
64A735ALA 00.0210.0078.7960.3600.3600.0000.0000.0000.000
65A736VAL 00.0040.0057.9090.7660.7660.0000.0000.0000.000
66A737ILE 0-0.0130.0047.8870.3200.3200.0000.0000.0000.000
67A738GLN 00.0020.0014.8880.1860.310-0.001-0.008-0.1150.000
68A739TYR 00.004-0.0163.2714.4065.2910.305-0.307-0.883-0.001
69A740SER 00.0230.0135.345-0.218-0.124-0.001-0.001-0.0920.000
70A741TRP 0-0.021-0.0022.945-7.753-2.4875.179-1.805-8.640-0.004
71A742MET 0-0.0020.0072.484-8.138-3.4726.501-2.538-8.6290.009
72A743GLY 00.0190.0063.2712.6852.8250.0640.136-0.3400.000
73A744LEU 0-0.047-0.0276.1070.6940.6940.0000.0000.0000.000
74A745MET 0-0.0670.0082.208-4.723-1.2825.375-1.940-6.8750.015
75A746VAL 00.0180.0142.5482.5355.6473.115-2.115-4.1120.015
76A747PHE 00.005-0.0063.260-0.344-0.4910.1370.396-0.3860.003
77A748ALA 00.0160.0025.339-0.743-0.726-0.001-0.007-0.0090.000
78A749MET 0-0.0240.0152.536-5.823-3.3222.835-1.563-3.7720.016
79A750GLY 00.0520.0314.401-3.065-2.8690.004-0.056-0.1440.000
80A751TRP 00.0470.0237.233-1.145-1.1450.0000.0000.0000.000
81A752ARG 10.8020.9042.334-17.739-18.2302.691-0.735-1.4660.012
82A753SER 0-0.012-0.0246.810-1.109-1.1090.0000.0000.0000.000
83A754PHE 0-0.0370.0329.526-0.722-0.7220.0000.0000.0000.000
84A755THR 0-0.001-0.00911.559-0.420-0.4200.0000.0000.0000.000
85A756ASN 00.0130.03310.084-0.616-0.6160.0000.0000.0000.000
86A757VAL 00.0000.01811.757-0.307-0.3070.0000.0000.0000.000
87A758ASN 00.0590.06014.5050.0060.0060.0000.0000.0000.000
88A759SER 00.000-0.02011.884-0.015-0.0150.0000.0000.0000.000
89A760ARG 10.8000.92412.954-0.747-0.7470.0000.0000.0000.000
90A761MET 0-0.042-0.02111.597-0.343-0.3430.0000.0000.0000.000
91A762LEU 00.0090.0096.0840.3010.3010.0000.0000.0000.000
92A763TYR 00.025-0.0067.290-0.980-0.9800.0000.0000.0000.000
93A764PHE 00.0170.0022.696-1.9931.9523.147-1.681-5.4110.013
94A765ALA 00.0420.0314.0761.6042.0270.009-0.082-0.3510.000
95A766PRO 00.0000.0136.895-0.238-0.2380.0000.0000.0000.000
96A767ASP -1-0.726-0.8269.221-1.626-1.6260.0000.0000.0000.000
97A768LEU 00.004-0.0025.394-0.641-0.6410.0000.0000.0000.000
98A769VAL 00.0200.0268.0370.6050.6050.0000.0000.0000.000
99A770PHE 00.030-0.0016.796-0.527-0.5270.0000.0000.0000.000
100A771ASN 00.0460.02810.4330.3410.3410.0000.0000.0000.000
101A772GLU -1-0.688-0.80212.9370.3970.3970.0000.0000.0000.000
102A773TYR 0-0.0140.00114.580-0.104-0.1040.0000.0000.0000.000
103A774ARG 10.7980.90111.1200.6550.6550.0000.0000.0000.000
104A775MET 0-0.0150.0169.561-0.371-0.3710.0000.0000.0000.000
105A776HIS 10.8150.90710.6770.5050.5050.0000.0000.0000.000
106A777LYS 10.7880.92112.0691.2821.2820.0000.0000.0000.000
107A778SER 00.027-0.0076.510-0.262-0.2620.0000.0000.0000.000
108A779ARG 10.7770.8787.0811.9721.9720.0000.0000.0000.000
109A780MET 00.0600.0573.389-2.085-0.9510.096-0.315-0.9160.002
110A781TYR 00.0130.0098.1030.8590.8590.0000.0000.0000.000
111A782SER 0-0.014-0.02310.8420.2570.2570.0000.0000.0000.000
112A783GLN 00.0320.0186.3180.0630.0630.0000.0000.0000.000
113A784CYS 0-0.041-0.0166.8730.8350.8350.0000.0000.0000.000
114A785VAL 00.0130.0087.8140.3480.3480.0000.0000.0000.000
115A786ARG 10.8150.9069.107-1.597-1.5970.0000.0000.0000.000
116A787MET 00.0110.0133.387-0.6050.8750.728-0.800-1.4080.009
117A788ARG 10.8180.8917.469-1.033-1.0330.0000.0000.0000.000
118A789HIS 10.7730.89410.271-1.761-1.7610.0000.0000.0000.000
119A790LEU 00.0140.0077.112-0.127-0.1270.0000.0000.0000.000
120A791SER 00.016-0.0219.0320.0340.0340.0000.0000.0000.000
121A792GLN 00.0180.03310.614-0.402-0.4020.0000.0000.0000.000
122A793GLU -1-0.683-0.78213.7941.3321.3320.0000.0000.0000.000
123A794PHE 00.0130.0109.340-0.232-0.2320.0000.0000.0000.000
124A795GLY 00.0260.02214.764-0.158-0.1580.0000.0000.0000.000
125A796TRP 0-0.046-0.01516.839-0.117-0.1170.0000.0000.0000.000
126A797LEU 0-0.0020.01916.980-0.127-0.1270.0000.0000.0000.000
127A798GLN 00.0060.02319.914-0.056-0.0560.0000.0000.0000.000
128A799ILE 0-0.0200.02215.647-0.071-0.0710.0000.0000.0000.000
129A800THR 00.0270.01918.1140.0820.0820.0000.0000.0000.000
130A801PRO 00.019-0.00116.0510.1530.1530.0000.0000.0000.000
131A802GLN 00.0160.02716.4400.1250.1250.0000.0000.0000.000
132A803GLU -1-0.678-0.79118.5331.3731.3730.0000.0000.0000.000
133A804PHE 00.0130.0079.2140.0740.0740.0000.0000.0000.000
134A805LEU 0-0.025-0.00213.4490.1660.1660.0000.0000.0000.000
135A806CYS 0-0.0300.02415.093-0.014-0.0140.0000.0000.0000.000
136A807MET 00.0060.00814.341-0.004-0.0040.0000.0000.0000.000
137A808LYS 10.7950.8868.741-3.037-3.0370.0000.0000.0000.000
138A809ALA 0-0.009-0.00412.5740.0270.0270.0000.0000.0000.000
139A810LEU 00.0110.00215.322-0.051-0.0510.0000.0000.0000.000
140A811LEU 0-0.0190.0059.093-0.005-0.0050.0000.0000.0000.000
141A812LEU 00.0130.03010.5350.1550.1550.0000.0000.0000.000
142A813PHE 0-0.0040.00211.9740.0320.0320.0000.0000.0000.000
143A814SER 0-0.0010.00312.699-0.203-0.2030.0000.0000.0000.000
144A815ILE 0-0.040-0.0057.503-0.021-0.0210.0000.0000.0000.000
145A816ILE 00.0230.02711.0630.0770.0770.0000.0000.0000.000
146A817PRO 00.0070.00412.2890.0350.0350.0000.0000.0000.000
147A818VAL 00.0090.01613.774-0.097-0.0970.0000.0000.0000.000
148A819ASP -1-0.747-0.79316.9180.6350.6350.0000.0000.0000.000
149A820GLY 00.0240.04717.206-0.093-0.0930.0000.0000.0000.000
150A821LEU 0-0.0020.00413.3600.0170.0170.0000.0000.0000.000
151A822LYS 10.8080.90516.804-0.771-0.7710.0000.0000.0000.000
152A823ASN 0-0.076-0.02819.299-0.088-0.0880.0000.0000.0000.000
153A824GLN 00.0020.00617.7650.1010.1010.0000.0000.0000.000
154A825LYS 10.8440.92520.576-0.494-0.4940.0000.0000.0000.000
155A826PHE 0-0.0020.00021.5860.0090.0090.0000.0000.0000.000
156A827PHE 00.0400.02214.2910.0130.0130.0000.0000.0000.000
157A828ASP -1-0.703-0.80819.5100.9940.9940.0000.0000.0000.000
158A829GLU -1-0.738-0.79821.8270.7050.7050.0000.0000.0000.000
159A830LEU 00.0070.02918.5270.0200.0200.0000.0000.0000.000
160A831ARG 10.8330.88616.840-1.468-1.4680.0000.0000.0000.000
161A832MET 0-0.053-0.00220.1710.0140.0140.0000.0000.0000.000
162A833ASN 00.0240.02723.840-0.023-0.0230.0000.0000.0000.000
163A834TYR 00.045-0.00419.3490.0170.0170.0000.0000.0000.000
164A835ILE 00.0070.01021.2250.0370.0370.0000.0000.0000.000
165A836LYS 10.7650.88422.878-0.891-0.8910.0000.0000.0000.000
166A837GLU -1-0.704-0.78222.7520.8420.8420.0000.0000.0000.000
167A838LEU 00.0440.01418.8680.0020.0020.0000.0000.0000.000
168A839ASP -1-0.689-0.80222.5550.9160.9160.0000.0000.0000.000
169A840ARG 10.8340.92826.060-0.778-0.7780.0000.0000.0000.000
170A841ILE 00.0060.00621.253-0.047-0.0470.0000.0000.0000.000
171A842ILE 0-0.0430.01322.8490.0050.0050.0000.0000.0000.000
172A843ALA 00.0240.01026.030-0.039-0.0390.0000.0000.0000.000
173A844CYS 0-0.058-0.00827.442-0.069-0.0690.0000.0000.0000.000
174A845LYS 10.8370.92328.579-0.649-0.6490.0000.0000.0000.000
175A846ARG 10.7950.88425.523-0.931-0.9310.0000.0000.0000.000
176A847LYS 10.8210.92732.147-0.458-0.4580.0000.0000.0000.000
177A848ASN 00.0020.00134.414-0.018-0.0180.0000.0000.0000.000
178A849PRO 00.0660.03533.1450.0420.0420.0000.0000.0000.000
179A850THR 0-0.030-0.00732.1430.0360.0360.0000.0000.0000.000
180A851SER 0-0.0140.00130.4310.0530.0530.0000.0000.0000.000
181A852CYS 00.000-0.00128.3550.0570.0570.0000.0000.0000.000
182A853SER 0-0.007-0.00627.2590.0600.0600.0000.0000.0000.000
183A854ARG 10.8180.91426.538-0.699-0.6990.0000.0000.0000.000
184A855ARG 10.7780.87121.137-1.184-1.1840.0000.0000.0000.000
185A856PHE 00.0590.02822.7610.1080.1080.0000.0000.0000.000
186A857TYR 0-0.027-0.00822.3170.0800.0800.0000.0000.0000.000
187A858GLN 00.0260.01021.1610.1110.1110.0000.0000.0000.000
188A859LEU 00.0360.01618.2460.1340.1340.0000.0000.0000.000
189A860THR 00.009-0.00317.2100.1420.1420.0000.0000.0000.000
190A861LYS 10.7470.89717.731-1.011-1.0110.0000.0000.0000.000
191A862LEU 00.0330.02913.3280.0520.0520.0000.0000.0000.000
192A863LEU 00.0300.01812.8450.2210.2210.0000.0000.0000.000
193A864ASP -1-0.708-0.82613.0701.7201.7200.0000.0000.0000.000
194A865SER 0-0.052-0.02613.3140.1340.1340.0000.0000.0000.000
195A866VAL 00.0030.0117.6190.1770.1770.0000.0000.0000.000
196A867GLN 00.0270.0438.9860.5220.5220.0000.0000.0000.000
197A868PRO 00.0120.00410.8900.1020.1020.0000.0000.0000.000
198A869ILE 0-0.0220.0025.425-0.146-0.1460.0000.0000.0000.000
199A870ALA 00.0710.0296.512-0.001-0.0010.0000.0000.0000.000
200A871ARG 10.8100.9247.596-1.462-1.4620.0000.0000.0000.000
201A872GLU -1-0.731-0.8119.2470.7020.7020.0000.0000.0000.000
202A873LEU 00.0040.0012.929-2.535-1.0520.185-0.426-1.2430.003
203A874HIS 00.0190.0113.484-1.7020.1890.442-0.475-1.8590.001
204A875GLN 00.0080.0246.348-1.613-1.6130.0000.0000.0000.000
205A876PHE 00.0180.0093.055-1.311-0.7060.053-0.095-0.5640.000
206A877THR 00.019-0.0132.224-7.599-5.7354.215-1.843-4.236-0.008
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