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FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: JM7R9

Calculation Name: 3B5R-A-MD59-10900ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-3-(4-chloro-3-fluorophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

ligand 3-letter code: B5R

PDB ID: 3B5R

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 B5R=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12794530.339199
FMO2-HF: Nuclear repulsion 12554432.13314
FMO2-HF: Total energy -240098.206059
FMO2-MP2: Total energy -240737.700639


3D Structure
Snapshot
 
Ligand structure

B5R

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.
-125.642-84.37889.450-37.945-92.773-0.027


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B5R )


Summations of interaction energy for fragment #2032(B:2703:B5R )
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.
-125.642-84.37889.45-37.945-92.7730.027
Interaction energy analysis for fragmet #2032(B:2703:B5R )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.026
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 00.0520.00526.846-0.010-0.0100.0000.0000.0000.000
2A673PHE 0-0.031-0.01020.7320.0440.0440.0000.0000.0000.000
3A674LEU 00.012-0.00920.4910.0590.0590.0000.0000.0000.000
4A675ASN 00.0270.01521.1200.1130.1130.0000.0000.0000.000
5A676VAL 00.0150.01920.9110.0100.0100.0000.0000.0000.000
6A677LEU 0-0.015-0.00617.2930.0300.0300.0000.0000.0000.000
7A678GLU -1-0.643-0.75516.7161.0841.0840.0000.0000.0000.000
8A679ALA 00.0070.02517.7340.0290.0290.0000.0000.0000.000
9A680ILE 0-0.0050.00716.035-0.033-0.0330.0000.0000.0000.000
10A681GLU -1-0.699-0.79610.4872.5882.5880.0000.0000.0000.000
11A682PRO 0-0.0340.0099.883-0.100-0.1000.0000.0000.0000.000
12A683GLY 00.0390.03711.2570.4180.4180.0000.0000.0000.000
13A684VAL 0-0.054-0.0099.8770.4320.4320.0000.0000.0000.000
14A685VAL 0-0.0120.0146.477-0.507-0.5070.0000.0000.0000.000
15A686CYS 0-0.025-0.0036.9770.6080.6080.0000.0000.0000.000
16A687ALA 00.0160.0036.453-0.691-0.6910.0000.0000.0000.000
17A688GLY 00.0060.0247.625-0.431-0.4310.0000.0000.0000.000
18A689HIS 10.8060.9069.3512.0072.0070.0000.0000.0000.000
19A690ASP -1-0.690-0.79711.353-0.592-0.5920.0000.0000.0000.000
20A691ASN 0-0.047-0.02912.562-0.039-0.0390.0000.0000.0000.000
21A692ASN 00.0070.01616.0420.2520.2520.0000.0000.0000.000
22A693GLN 00.0160.06816.0210.1050.1050.0000.0000.0000.000
23A694PRO 00.0480.03516.6740.0160.0160.0000.0000.0000.000
24A695ASP -1-0.751-0.81512.609-0.723-0.7230.0000.0000.0000.000
25A696SER 00.017-0.00412.2230.0930.0930.0000.0000.0000.000
26A697PHE 00.0150.0077.042-0.223-0.2230.0000.0000.0000.000
27A698ALA 00.0300.0137.872-0.687-0.6870.0000.0000.0000.000
28A699ALA 0-0.0110.0148.494-0.758-0.7580.0000.0000.0000.000
29A700LEU 0-0.028-0.0156.950-0.263-0.2630.0000.0000.0000.000
30A701LEU 00.0220.0122.334-1.069-1.0931.685-0.215-1.446-0.001
31A702SER 00.021-0.0024.047-3.620-3.4690.001-0.051-0.1020.000
32A703SER 0-0.0100.0026.4560.2580.2580.0000.0000.0000.000
33A704LEU 0-0.049-0.0062.506-4.950-0.7223.104-1.828-5.5040.011
34A705ASN 00.0440.0261.623-34.889-39.84325.149-10.787-9.409-0.079
35A706GLU -1-0.730-0.7873.000-2.133-3.0060.1331.311-0.5720.001
36A707LEU 0-0.023-0.0082.258-1.0860.6800.958-0.551-2.1720.000
37A708GLY 00.0350.0072.494-1.9660.0871.617-1.312-2.359-0.007
38A709GLU -1-0.746-0.8432.941-0.599-1.6140.3011.416-0.7030.001
39A710ARG 10.7550.8536.3204.1404.1400.0000.0000.0000.000
40A711GLN 0-0.021-0.0372.128-8.189-7.3116.142-2.689-4.330-0.009
41A712LEU 00.0010.0175.3231.3521.3520.0000.0000.0000.000
42A713VAL 00.0160.0137.4940.8070.8070.0000.0000.0000.000
43A714HIS 10.8310.9099.1340.7390.7390.0000.0000.0000.000
44A715VAL 0-0.0150.0037.6840.4620.4620.0000.0000.0000.000
45A716VAL 00.0070.0049.6710.2420.2420.0000.0000.0000.000
46A717LYS 10.8240.90511.9290.7330.7330.0000.0000.0000.000
47A718TRP 0-0.037-0.00211.9880.1610.1610.0000.0000.0000.000
48A719ALA 00.0370.00912.6840.0490.0490.0000.0000.0000.000
49A720LYS 10.8240.90614.7180.3030.3030.0000.0000.0000.000
50A721ALA 0-0.0090.02217.334-0.017-0.0170.0000.0000.0000.000
51A722LEU 0-0.0060.01615.8770.0620.0620.0000.0000.0000.000
52A723PRO 0-0.013-0.00219.296-0.085-0.0850.0000.0000.0000.000
53A724GLY 00.0630.03521.5970.0530.0530.0000.0000.0000.000
54A725PHE 00.0250.01013.947-0.033-0.0330.0000.0000.0000.000
55A726ARG 10.8210.88119.570-0.040-0.0400.0000.0000.0000.000
56A727ASN 0-0.0060.01421.583-0.007-0.0070.0000.0000.0000.000
57A728LEU 0-0.0050.02317.144-0.001-0.0010.0000.0000.0000.000
58A729HIS 10.8700.95519.562-0.065-0.0650.0000.0000.0000.000
59A730VAL 00.0330.02818.1750.0200.0200.0000.0000.0000.000
60A731ASP -1-0.732-0.83015.991-0.130-0.1300.0000.0000.0000.000
61A732ASP -1-0.714-0.82714.4210.1940.1940.0000.0000.0000.000
62A733GLN 00.0050.01413.8750.0190.0190.0000.0000.0000.000
63A734MET 00.0140.02611.182-0.012-0.0120.0000.0000.0000.000
64A735ALA 00.0030.0089.932-0.071-0.0710.0000.0000.0000.000
65A736VAL 0-0.0010.0029.1150.1250.1250.0000.0000.0000.000
66A737ILE 0-0.0070.0097.9590.1930.1930.0000.0000.0000.000
67A738GLN 00.007-0.0015.9330.1020.1020.0000.0000.0000.000
68A739TYR 00.001-0.0144.391-0.0410.3040.006-0.068-0.2830.000
69A740SER 0-0.010-0.0086.2750.5720.5720.0000.0000.0000.000
70A741TRP 00.0180.0132.507-6.672-4.0036.523-1.955-7.238-0.023
71A742MET 0-0.0210.0062.630-4.453-0.8815.673-1.999-7.2460.019
72A743GLY 00.0460.0043.9701.8622.1490.004-0.049-0.2430.000
73A744LEU 0-0.035-0.0186.1150.7990.7990.0000.0000.0000.000
74A745MET 0-0.0590.0082.386-5.204-1.5105.257-1.902-7.0500.015
75A746VAL 00.0190.0102.7971.9465.0321.774-1.653-3.2070.010
76A747PHE 0-0.005-0.0103.331-0.173-0.2200.0890.285-0.3270.002
77A748ALA 00.0180.0035.405-0.638-0.6380.0000.0000.0000.000
78A749MET 0-0.0310.0152.519-5.855-3.6573.437-1.636-3.9990.018
79A750GLY 00.0590.0344.401-2.949-2.7480.004-0.053-0.1510.000
80A751TRP 00.0360.0187.382-1.010-1.0100.0000.0000.0000.000
81A752ARG 10.7990.9052.367-17.227-17.6812.587-0.676-1.4570.010
82A753SER 0-0.014-0.0267.007-1.075-1.0750.0000.0000.0000.000
83A754PHE 0-0.0620.0129.639-0.704-0.7040.0000.0000.0000.000
84A755THR 00.032-0.00411.468-0.416-0.4160.0000.0000.0000.000
85A756ASN 0-0.0030.0409.851-0.669-0.6690.0000.0000.0000.000
86A757VAL 00.0170.01211.590-0.316-0.3160.0000.0000.0000.000
87A758ASN 00.0570.06414.342-0.011-0.0110.0000.0000.0000.000
88A759SER 00.015-0.01011.901-0.010-0.0100.0000.0000.0000.000
89A760ARG 10.7790.90612.975-1.068-1.0680.0000.0000.0000.000
90A761MET 0-0.0230.00611.622-0.295-0.2950.0000.0000.0000.000
91A762LEU 0-0.0020.0105.8100.2580.2580.0000.0000.0000.000
92A763TYR 00.0270.0007.236-1.137-1.1370.0000.0000.0000.000
93A764PHE 00.0240.0102.677-2.3721.7313.328-1.894-5.5370.017
94A765ALA 00.0440.0304.0510.8981.3250.010-0.080-0.3570.000
95A766PRO 00.0130.0186.898-0.140-0.1400.0000.0000.0000.000
96A767ASP -1-0.707-0.8129.261-1.116-1.1160.0000.0000.0000.000
97A768LEU 0-0.014-0.0105.335-0.655-0.6550.0000.0000.0000.000
98A769VAL 00.0070.0147.9970.8690.8690.0000.0000.0000.000
99A770PHE 00.004-0.0127.065-0.468-0.4680.0000.0000.0000.000
100A771ASN 00.0250.01210.3240.3060.3060.0000.0000.0000.000
101A772GLU -1-0.663-0.78212.7741.2311.2310.0000.0000.0000.000
102A773TYR 0-0.042-0.00614.651-0.105-0.1050.0000.0000.0000.000
103A774ARG 10.7800.88310.449-0.188-0.1880.0000.0000.0000.000
104A775MET 0-0.0110.0139.400-0.236-0.2360.0000.0000.0000.000
105A776HIS 10.8660.95710.470-0.081-0.0810.0000.0000.0000.000
106A777LYS 10.7570.88811.6270.6710.6710.0000.0000.0000.000
107A778SER 00.0760.0205.888-0.461-0.4610.0000.0000.0000.000
108A779ARG 10.7970.8746.8721.3651.3650.0000.0000.0000.000
109A780MET 0-0.0050.0582.398-3.581-2.4151.820-0.783-2.2030.013
110A781TYR 00.005-0.0027.6930.8660.8660.0000.0000.0000.000
111A782SER 00.011-0.00710.9080.2900.2900.0000.0000.0000.000
112A783GLN 00.0260.0116.2800.1620.1620.0000.0000.0000.000
113A784CYS 0-0.038-0.0227.0151.0091.0090.0000.0000.0000.000
114A785VAL 00.0350.0267.9440.2310.2310.0000.0000.0000.000
115A786ARG 10.7810.8699.156-1.915-1.9150.0000.0000.0000.000
116A787MET 0-0.0140.0013.498-0.5890.8790.530-0.721-1.2770.007
117A788ARG 10.8810.9417.513-1.805-1.8050.0000.0000.0000.000
118A789HIS 10.7990.90110.035-2.247-2.2470.0000.0000.0000.000
119A790LEU 00.0040.0007.467-0.181-0.1810.0000.0000.0000.000
120A791SER 00.017-0.0249.1540.0260.0260.0000.0000.0000.000
121A792GLN 00.0150.02810.735-0.476-0.4760.0000.0000.0000.000
122A793GLU -1-0.704-0.79913.9361.4441.4440.0000.0000.0000.000
123A794PHE 00.0120.0069.471-0.286-0.2860.0000.0000.0000.000
124A795GLY 00.0560.04814.917-0.181-0.1810.0000.0000.0000.000
125A796TRP 0-0.020-0.01516.907-0.142-0.1420.0000.0000.0000.000
126A797LEU 0-0.0020.00617.358-0.174-0.1740.0000.0000.0000.000
127A798GLN 0-0.0040.00420.202-0.099-0.0990.0000.0000.0000.000
128A799ILE 0-0.0340.01015.703-0.074-0.0740.0000.0000.0000.000
129A800THR 00.0320.01518.1550.0480.0480.0000.0000.0000.000
130A801PRO 00.0380.01115.9790.1490.1490.0000.0000.0000.000
131A802GLN 00.0420.04916.6000.0830.0830.0000.0000.0000.000
132A803GLU -1-0.718-0.81218.5791.2971.2970.0000.0000.0000.000
133A804PHE 00.0240.0129.2090.0630.0630.0000.0000.0000.000
134A805LEU 00.0050.00613.7860.1570.1570.0000.0000.0000.000
135A806CYS 00.0300.02615.170-0.081-0.0810.0000.0000.0000.000
136A807MET 0-0.058-0.01214.218-0.055-0.0550.0000.0000.0000.000
137A808LYS 10.7920.8838.877-2.575-2.5750.0000.0000.0000.000
138A809ALA 00.0060.00412.506-0.079-0.0790.0000.0000.0000.000
139A810LEU 00.002-0.00715.302-0.118-0.1180.0000.0000.0000.000
140A811LEU 0-0.0070.0169.222-0.082-0.0820.0000.0000.0000.000
141A812LEU 00.0090.02911.012-0.031-0.0310.0000.0000.0000.000
142A813PHE 00.0150.00712.719-0.169-0.1690.0000.0000.0000.000
143A814SER 0-0.023-0.00313.574-0.067-0.0670.0000.0000.0000.000
144A815ILE 0-0.016-0.0078.2120.1040.1040.0000.0000.0000.000
145A816ILE 00.0090.02612.010-0.100-0.1000.0000.0000.0000.000
146A817PRO 00.0210.00813.0970.0520.0520.0000.0000.0000.000
147A818VAL 00.0000.02214.705-0.010-0.0100.0000.0000.0000.000
148A819ASP -1-0.714-0.78317.7600.1890.1890.0000.0000.0000.000
149A820GLY 00.0230.04318.135-0.038-0.0380.0000.0000.0000.000
150A821LEU 0-0.025-0.00414.418-0.037-0.0370.0000.0000.0000.000
151A822LYS 10.7880.90118.204-0.003-0.0030.0000.0000.0000.000
152A823ASN 0-0.032-0.01220.488-0.046-0.0460.0000.0000.0000.000
153A824GLN 00.0220.02218.6710.0150.0150.0000.0000.0000.000
154A825LYS 10.8100.91221.740-0.193-0.1930.0000.0000.0000.000
155A826PHE 0-0.0020.00622.9440.0280.0280.0000.0000.0000.000
156A827PHE 00.0150.02015.3340.0300.0300.0000.0000.0000.000
157A828ASP -1-0.714-0.80720.6440.5440.5440.0000.0000.0000.000
158A829GLU -1-0.681-0.76322.7330.4380.4380.0000.0000.0000.000
159A830LEU 00.0060.03119.2780.0310.0310.0000.0000.0000.000
160A831ARG 10.8260.88917.625-0.953-0.9530.0000.0000.0000.000
161A832MET 0-0.0610.00121.0430.0500.0500.0000.0000.0000.000
162A833ASN 0-0.011-0.01924.633-0.004-0.0040.0000.0000.0000.000
163A834TYR 00.058-0.00919.5870.0550.0550.0000.0000.0000.000
164A835ILE 0-0.021-0.00421.6400.0700.0700.0000.0000.0000.000
165A836LYS 10.7240.87323.010-0.646-0.6460.0000.0000.0000.000
166A837GLU -1-0.687-0.78322.8670.6320.6320.0000.0000.0000.000
167A838LEU 00.0530.01619.1260.0200.0200.0000.0000.0000.000
168A839ASP -1-0.720-0.80522.5420.7520.7520.0000.0000.0000.000
169A840ARG 10.8020.89826.020-0.587-0.5870.0000.0000.0000.000
170A841ILE 0-0.0170.00621.123-0.028-0.0280.0000.0000.0000.000
171A842ILE 0-0.037-0.00522.6480.0030.0030.0000.0000.0000.000
172A843ALA 00.0380.00925.844-0.024-0.0240.0000.0000.0000.000
173A844CYS 0-0.0350.01527.332-0.063-0.0630.0000.0000.0000.000
174A845LYS 10.8260.92328.782-0.589-0.5890.0000.0000.0000.000
175A846ARG 10.8000.88625.436-0.871-0.8710.0000.0000.0000.000
176A847LYS 10.8300.93632.117-0.408-0.4080.0000.0000.0000.000
177A848ASN 0-0.022-0.01734.379-0.027-0.0270.0000.0000.0000.000
178A849PRO 00.0720.03033.1820.0390.0390.0000.0000.0000.000
179A850THR 0-0.027-0.02232.1700.0270.0270.0000.0000.0000.000
180A851SER 0-0.026-0.00430.7080.0540.0540.0000.0000.0000.000
181A852CYS 00.0200.02328.3580.0610.0610.0000.0000.0000.000
182A853SER 0-0.015-0.01127.2850.0580.0580.0000.0000.0000.000
183A854ARG 10.8170.91626.501-0.697-0.6970.0000.0000.0000.000
184A855ARG 10.7710.87321.377-1.151-1.1510.0000.0000.0000.000
185A856PHE 00.0430.02022.7570.0970.0970.0000.0000.0000.000
186A857TYR 0-0.0040.01422.3520.0840.0840.0000.0000.0000.000
187A858GLN 0-0.011-0.00321.0610.0780.0780.0000.0000.0000.000
188A859LEU 00.0610.02418.1420.1450.1450.0000.0000.0000.000
189A860THR 00.0260.00117.3060.1290.1290.0000.0000.0000.000
190A861LYS 10.7700.88817.877-0.979-0.9790.0000.0000.0000.000
191A862LEU 00.0450.03313.7300.0830.0830.0000.0000.0000.000
192A863LEU 00.0320.03213.1680.2740.2740.0000.0000.0000.000
193A864ASP -1-0.710-0.82613.0861.4801.4800.0000.0000.0000.000
194A865SER 0-0.101-0.03512.7740.0790.0790.0000.0000.0000.000
195A866VAL 00.0480.0327.4830.1930.1930.0000.0000.0000.000
196A867GLN 00.0090.0018.9940.3740.3740.0000.0000.0000.000
197A868PRO 00.0110.00510.9540.0870.0870.0000.0000.0000.000
198A869ILE 00.0020.0145.853-0.127-0.1270.0000.0000.0000.000
199A870ALA 00.0490.0126.4450.2560.2560.0000.0000.0000.000
200A871ARG 10.7940.9046.494-1.222-1.2220.0000.0000.0000.000
201A872GLU -1-0.748-0.8247.8961.1811.1810.0000.0000.0000.000
202A873LEU 00.0070.0042.882-2.305-0.7320.184-0.458-1.2990.003
203A874HIS 00.0010.0042.483-5.683-2.9872.833-1.490-4.0380.010
204A875GLN 00.0210.0264.005-1.318-1.1100.000-0.014-0.1930.000
205A876PHE 00.0220.0132.725-0.995-0.2950.151-0.129-0.7220.001
206A877THR 00.010-0.0262.152-10.380-7.6485.191-2.604-5.320-0.015
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