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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: MMJ2Z

Calculation Name: 3B5R-A-MD59-10500ps

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 -12799280.782051
FMO2-HF: Nuclear repulsion 12559182.494168
FMO2-HF: Total energy -240098.287884
FMO2-MP2: Total energy -240737.666657


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.
-126.167-83.27687.668-38.292-92.272-0.039


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.
-126.167-83.27687.668-38.292-92.2720.039
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 : 0.036 / q_NPA : -0.024
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 00.0420.00326.621-0.007-0.0070.0000.0000.0000.000
2A673PHE 0-0.0090.00320.3880.0470.0470.0000.0000.0000.000
3A674LEU 00.022-0.00720.2740.0590.0590.0000.0000.0000.000
4A675ASN 0-0.0030.01821.0020.1030.1030.0000.0000.0000.000
5A676VAL 0-0.0230.00220.993-0.002-0.0020.0000.0000.0000.000
6A677LEU 00.0010.00017.1190.0210.0210.0000.0000.0000.000
7A678GLU -1-0.670-0.75616.6011.0011.0010.0000.0000.0000.000
8A679ALA 00.0080.02017.3450.0320.0320.0000.0000.0000.000
9A680ILE 00.0020.01515.786-0.061-0.0610.0000.0000.0000.000
10A681GLU -1-0.730-0.79110.4792.6132.6130.0000.0000.0000.000
11A682PRO 00.0220.0209.726-0.153-0.1530.0000.0000.0000.000
12A683GLY 00.0320.02711.2130.3710.3710.0000.0000.0000.000
13A684VAL 0-0.0280.0159.7180.4080.4080.0000.0000.0000.000
14A685VAL 0-0.0240.0196.503-0.541-0.5410.0000.0000.0000.000
15A686CYS 0-0.026-0.0107.1670.4430.4430.0000.0000.0000.000
16A687ALA 00.0100.0006.576-0.651-0.6510.0000.0000.0000.000
17A688GLY 00.0280.0337.766-0.477-0.4770.0000.0000.0000.000
18A689HIS 10.8010.9039.5782.3602.3600.0000.0000.0000.000
19A690ASP -1-0.663-0.79911.558-0.726-0.7260.0000.0000.0000.000
20A691ASN 0-0.030-0.04112.592-0.097-0.0970.0000.0000.0000.000
21A692ASN 00.0430.05716.1350.2660.2660.0000.0000.0000.000
22A693GLN 00.0240.05816.1860.0840.0840.0000.0000.0000.000
23A694PRO 00.0300.03516.675-0.020-0.0200.0000.0000.0000.000
24A695ASP -1-0.720-0.78912.795-1.029-1.0290.0000.0000.0000.000
25A696SER 0-0.015-0.01212.2930.0770.0770.0000.0000.0000.000
26A697PHE 0-0.008-0.0057.102-0.223-0.2230.0000.0000.0000.000
27A698ALA 00.0390.0147.968-0.663-0.6630.0000.0000.0000.000
28A699ALA 00.0160.0238.396-0.846-0.8460.0000.0000.0000.000
29A700LEU 0-0.035-0.0097.055-0.247-0.2470.0000.0000.0000.000
30A701LEU 00.0090.0062.400-1.390-1.2061.351-0.198-1.337-0.001
31A702SER 00.028-0.0153.972-3.873-3.6970.001-0.060-0.1180.000
32A703SER 00.0040.0006.2920.1230.1230.0000.0000.0000.000
33A704LEU 0-0.049-0.0062.492-4.718-0.7743.270-1.762-5.4530.011
34A705ASN 00.0360.0231.634-35.180-39.58924.199-10.378-9.412-0.081
35A706GLU -1-0.703-0.7823.001-2.367-3.1530.1371.222-0.5740.001
36A707LEU 0-0.021-0.0022.300-0.9940.7230.800-0.498-2.0180.000
37A708GLY 00.0450.0112.594-1.9350.1441.083-1.183-1.979-0.005
38A709GLU -1-0.734-0.8232.999-0.752-1.3310.2140.948-0.5830.001
39A710ARG 10.7840.8766.5614.3144.3140.0000.0000.0000.000
40A711GLN 00.012-0.0172.074-8.525-8.4147.481-2.956-4.635-0.009
41A712LEU 0-0.0050.0145.3701.3811.3810.0000.0000.0000.000
42A713VAL 0-0.0030.0027.5290.7780.7780.0000.0000.0000.000
43A714HIS 10.8470.9149.1190.7240.7240.0000.0000.0000.000
44A715VAL 00.0010.0057.7530.3960.3960.0000.0000.0000.000
45A716VAL 0-0.004-0.0069.6050.2350.2350.0000.0000.0000.000
46A717LYS 10.8220.89911.8310.7170.7170.0000.0000.0000.000
47A718TRP 0-0.012-0.00311.9310.1210.1210.0000.0000.0000.000
48A719ALA 00.0270.00612.5380.0430.0430.0000.0000.0000.000
49A720LYS 10.7970.89614.5970.2490.2490.0000.0000.0000.000
50A721ALA 00.0020.03317.218-0.025-0.0250.0000.0000.0000.000
51A722LEU 0-0.0080.02315.9240.0450.0450.0000.0000.0000.000
52A723PRO 0-0.0020.00119.288-0.075-0.0750.0000.0000.0000.000
53A724GLY 00.0450.02721.7170.0580.0580.0000.0000.0000.000
54A725PHE 00.0310.01113.898-0.027-0.0270.0000.0000.0000.000
55A726ARG 10.8250.89319.606-0.078-0.0780.0000.0000.0000.000
56A727ASN 0-0.0070.01221.613-0.005-0.0050.0000.0000.0000.000
57A728LEU 00.0190.03817.027-0.003-0.0030.0000.0000.0000.000
58A729HIS 10.8520.94619.467-0.136-0.1360.0000.0000.0000.000
59A730VAL 00.0330.02618.0940.0260.0260.0000.0000.0000.000
60A731ASP -1-0.718-0.83315.879-0.046-0.0460.0000.0000.0000.000
61A732ASP -1-0.728-0.83014.3050.3160.3160.0000.0000.0000.000
62A733GLN 00.0320.04013.7450.0190.0190.0000.0000.0000.000
63A734MET 00.0280.03610.917-0.016-0.0160.0000.0000.0000.000
64A735ALA 00.0100.0149.664-0.053-0.0530.0000.0000.0000.000
65A736VAL 00.0010.0008.9770.1550.1550.0000.0000.0000.000
66A737ILE 00.0200.0197.7840.1870.1870.0000.0000.0000.000
67A738GLN 00.003-0.0155.7170.1270.175-0.001-0.005-0.0430.000
68A739TYR 0-0.023-0.0314.2290.0380.4590.013-0.105-0.330-0.001
69A740SER 00.0140.0046.1690.5970.657-0.0010.000-0.0590.000
70A741TRP 0-0.0050.0062.537-6.490-3.6245.624-1.824-6.666-0.020
71A742MET 0-0.0150.0132.622-4.873-1.3266.264-2.216-7.5960.022
72A743GLY 00.0320.0013.9441.9242.1920.003-0.042-0.2290.000
73A744LEU 0-0.022-0.0136.2510.6940.6940.0000.0000.0000.000
74A745MET 0-0.074-0.0022.285-5.755-1.9405.348-1.907-7.2570.014
75A746VAL 00.0050.0012.6822.1115.4142.186-1.895-3.5940.011
76A747PHE 00.006-0.0043.255-0.151-0.3570.1250.448-0.3680.002
77A748ALA 00.0200.0055.332-0.768-0.754-0.001-0.006-0.0080.000
78A749MET 0-0.0180.0262.530-6.023-3.6022.805-1.559-3.6670.016
79A750GLY 00.0620.0354.472-2.817-2.6390.003-0.048-0.1330.000
80A751TRP 00.0280.0117.396-1.003-1.0030.0000.0000.0000.000
81A752ARG 10.8210.9172.387-15.775-15.9672.217-0.627-1.3980.008
82A753SER 0-0.014-0.0236.972-1.067-1.0670.0000.0000.0000.000
83A754PHE 0-0.0310.0189.691-0.664-0.6640.0000.0000.0000.000
84A755THR 00.019-0.00411.491-0.418-0.4180.0000.0000.0000.000
85A756ASN 00.0380.05010.082-0.549-0.5490.0000.0000.0000.000
86A757VAL 00.0160.01511.727-0.317-0.3170.0000.0000.0000.000
87A758ASN 00.0180.04314.4820.0070.0070.0000.0000.0000.000
88A759SER 00.005-0.02111.8380.0020.0020.0000.0000.0000.000
89A760ARG 10.7780.90912.898-0.945-0.9450.0000.0000.0000.000
90A761MET 0-0.049-0.00511.683-0.278-0.2780.0000.0000.0000.000
91A762LEU 0-0.015-0.0026.0950.2530.2530.0000.0000.0000.000
92A763TYR 00.019-0.0187.387-0.805-0.8050.0000.0000.0000.000
93A764PHE 00.0050.0022.732-2.1071.9112.372-1.644-4.7450.016
94A765ALA 00.0500.0314.2780.6991.0290.003-0.049-0.2830.000
95A766PRO 00.0410.0307.138-0.084-0.0840.0000.0000.0000.000
96A767ASP -1-0.748-0.8479.396-1.432-1.4320.0000.0000.0000.000
97A768LEU 0-0.026-0.0145.505-0.648-0.6480.0000.0000.0000.000
98A769VAL 00.0000.0138.3700.6740.6740.0000.0000.0000.000
99A770PHE 00.008-0.0027.073-0.406-0.4060.0000.0000.0000.000
100A771ASN 00.0190.00910.4100.3310.3310.0000.0000.0000.000
101A772GLU -1-0.684-0.77612.8161.0501.0500.0000.0000.0000.000
102A773TYR 0-0.045-0.00514.799-0.080-0.0800.0000.0000.0000.000
103A774ARG 10.8060.89010.5290.2200.2200.0000.0000.0000.000
104A775MET 0-0.004-0.0029.355-0.180-0.1800.0000.0000.0000.000
105A776HIS 10.8390.93110.4970.1210.1210.0000.0000.0000.000
106A777LYS 10.8050.91311.5190.7450.7450.0000.0000.0000.000
107A778SER 00.0570.0075.759-0.459-0.4590.0000.0000.0000.000
108A779ARG 10.7710.8696.7751.4481.4480.0000.0000.0000.000
109A780MET 00.0110.0562.463-3.636-2.3011.655-0.790-2.2000.013
110A781TYR 00.0330.0167.7010.9260.9260.0000.0000.0000.000
111A782SER 0-0.025-0.01910.7090.2320.2320.0000.0000.0000.000
112A783GLN 00.0150.0026.0850.0300.0300.0000.0000.0000.000
113A784CYS 0-0.026-0.0146.6650.9010.9010.0000.0000.0000.000
114A785VAL 00.0280.0137.6000.1910.1910.0000.0000.0000.000
115A786ARG 10.7680.8589.078-2.017-2.0170.0000.0000.0000.000
116A787MET 0-0.0110.0023.132-0.9650.6570.838-0.894-1.5660.010
117A788ARG 10.8590.9337.428-1.698-1.6980.0000.0000.0000.000
118A789HIS 10.7800.8919.981-2.176-2.1760.0000.0000.0000.000
119A790LEU 00.0100.0057.366-0.153-0.1530.0000.0000.0000.000
120A791SER 00.018-0.0239.0390.0020.0020.0000.0000.0000.000
121A792GLN 00.0170.02610.642-0.453-0.4530.0000.0000.0000.000
122A793GLU -1-0.694-0.78413.8111.4661.4660.0000.0000.0000.000
123A794PHE 00.0030.0059.468-0.268-0.2680.0000.0000.0000.000
124A795GLY 00.0440.04014.923-0.181-0.1810.0000.0000.0000.000
125A796TRP 0-0.074-0.04016.797-0.129-0.1290.0000.0000.0000.000
126A797LEU 00.0130.01017.226-0.148-0.1480.0000.0000.0000.000
127A798GLN 00.0470.06419.978-0.109-0.1090.0000.0000.0000.000
128A799ILE 0-0.0290.02015.773-0.071-0.0710.0000.0000.0000.000
129A800THR 00.0200.00518.0040.0350.0350.0000.0000.0000.000
130A801PRO 00.0400.01115.9830.1450.1450.0000.0000.0000.000
131A802GLN 00.0090.00416.5480.1380.1380.0000.0000.0000.000
132A803GLU -1-0.724-0.80918.5621.2781.2780.0000.0000.0000.000
133A804PHE 00.0190.0129.1410.0470.0470.0000.0000.0000.000
134A805LEU 00.0010.00713.5910.1450.1450.0000.0000.0000.000
135A806CYS 0-0.0140.02715.023-0.042-0.0420.0000.0000.0000.000
136A807MET 0-0.0160.00214.294-0.030-0.0300.0000.0000.0000.000
137A808LYS 10.7900.8738.713-2.617-2.6170.0000.0000.0000.000
138A809ALA 00.0090.00612.515-0.039-0.0390.0000.0000.0000.000
139A810LEU 00.006-0.00215.248-0.107-0.1070.0000.0000.0000.000
140A811LEU 0-0.0100.0149.092-0.064-0.0640.0000.0000.0000.000
141A812LEU 00.0160.03710.921-0.017-0.0170.0000.0000.0000.000
142A813PHE 00.0200.01412.700-0.151-0.1510.0000.0000.0000.000
143A814SER 0-0.0270.00013.670-0.069-0.0690.0000.0000.0000.000
144A815ILE 0-0.021-0.0068.2430.0990.0990.0000.0000.0000.000
145A816ILE 00.0090.03412.234-0.099-0.0990.0000.0000.0000.000
146A817PRO 00.0460.02113.2010.0750.0750.0000.0000.0000.000
147A818VAL 0-0.0300.00414.778-0.029-0.0290.0000.0000.0000.000
148A819ASP -1-0.741-0.80317.7380.2850.2850.0000.0000.0000.000
149A820GLY 00.0500.04318.247-0.049-0.0490.0000.0000.0000.000
150A821LEU 0-0.031-0.01114.575-0.032-0.0320.0000.0000.0000.000
151A822LYS 10.8270.90818.240-0.107-0.1070.0000.0000.0000.000
152A823ASN 0-0.060-0.00720.390-0.052-0.0520.0000.0000.0000.000
153A824GLN 00.0090.00918.7360.0230.0230.0000.0000.0000.000
154A825LYS 10.8360.91721.753-0.240-0.2400.0000.0000.0000.000
155A826PHE 00.0120.00322.9460.0230.0230.0000.0000.0000.000
156A827PHE 00.0120.02015.4740.0310.0310.0000.0000.0000.000
157A828ASP -1-0.690-0.81020.6090.6280.6280.0000.0000.0000.000
158A829GLU -1-0.711-0.79122.6380.4680.4680.0000.0000.0000.000
159A830LEU 00.0040.02319.2680.0250.0250.0000.0000.0000.000
160A831ARG 10.8280.88517.728-1.039-1.0390.0000.0000.0000.000
161A832MET 0-0.0240.03021.1550.0530.0530.0000.0000.0000.000
162A833ASN 00.0140.00224.699-0.003-0.0030.0000.0000.0000.000
163A834TYR 00.020-0.02219.4470.0560.0560.0000.0000.0000.000
164A835ILE 0-0.027-0.00721.5330.0730.0730.0000.0000.0000.000
165A836LYS 10.8170.91322.939-0.676-0.6760.0000.0000.0000.000
166A837GLU -1-0.718-0.79822.7590.6590.6590.0000.0000.0000.000
167A838LEU 00.020-0.00419.0600.0210.0210.0000.0000.0000.000
168A839ASP -1-0.717-0.81422.5760.7770.7770.0000.0000.0000.000
169A840ARG 10.8150.90926.041-0.605-0.6050.0000.0000.0000.000
170A841ILE 00.0080.01220.966-0.025-0.0250.0000.0000.0000.000
171A842ILE 00.0110.02522.4910.0080.0080.0000.0000.0000.000
172A843ALA 00.0660.01925.869-0.027-0.0270.0000.0000.0000.000
173A844CYS 0-0.096-0.01127.197-0.065-0.0650.0000.0000.0000.000
174A845LYS 10.7910.89928.634-0.572-0.5720.0000.0000.0000.000
175A846ARG 10.8390.91925.520-0.862-0.8620.0000.0000.0000.000
176A847LYS 10.8470.93732.132-0.404-0.4040.0000.0000.0000.000
177A848ASN 00.0120.01034.542-0.016-0.0160.0000.0000.0000.000
178A849PRO 00.0310.01233.2450.0370.0370.0000.0000.0000.000
179A850THR 00.0230.01832.0970.0240.0240.0000.0000.0000.000
180A851SER 0-0.027-0.00930.4940.0460.0460.0000.0000.0000.000
181A852CYS 0-0.040-0.01028.3190.0620.0620.0000.0000.0000.000
182A853SER 00.0320.01627.2070.0430.0430.0000.0000.0000.000
183A854ARG 10.8450.92626.401-0.684-0.6840.0000.0000.0000.000
184A855ARG 10.7800.87021.607-1.120-1.1200.0000.0000.0000.000
185A856PHE 00.0440.02122.6150.1090.1090.0000.0000.0000.000
186A857TYR 00.0020.02122.2360.0900.0900.0000.0000.0000.000
187A858GLN 00.0120.01620.9260.0850.0850.0000.0000.0000.000
188A859LEU 00.0500.01218.0220.1540.1540.0000.0000.0000.000
189A860THR 00.020-0.00717.2380.1320.1320.0000.0000.0000.000
190A861LYS 10.7520.89217.814-0.995-0.9950.0000.0000.0000.000
191A862LEU 00.0440.03213.7340.0940.0940.0000.0000.0000.000
192A863LEU 00.0210.02813.1360.2900.2900.0000.0000.0000.000
193A864ASP -1-0.696-0.82013.0211.5701.5700.0000.0000.0000.000
194A865SER 0-0.081-0.03013.0080.0920.0920.0000.0000.0000.000
195A866VAL 00.0500.0317.4380.2060.2060.0000.0000.0000.000
196A867GLN 00.0290.0348.8950.4590.4590.0000.0000.0000.000
197A868PRO 0-0.005-0.00210.7470.1620.1620.0000.0000.0000.000
198A869ILE 00.0160.0145.787-0.093-0.0930.0000.0000.0000.000
199A870ALA 00.0540.0186.4420.4350.4350.0000.0000.0000.000
200A871ARG 10.7780.8906.665-1.434-1.4340.0000.0000.0000.000
201A872GLU -1-0.730-0.8018.0441.3871.3870.0000.0000.0000.000
202A873LEU 00.0270.0112.828-2.916-1.0130.282-0.591-1.5950.005
203A874HIS 0-0.0040.0042.509-5.587-2.2861.319-1.368-3.2520.012
204A875GLN 00.0280.0294.204-1.190-1.0150.000-0.012-0.1620.000
205A876PHE 0-0.022-0.0062.741-0.981-0.2690.144-0.125-0.7310.001
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