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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: 3N84L

Calculation Name: 3B5R-A-MD59-10800ps

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 -12800379.720921
FMO2-HF: Nuclear repulsion 12560281.591678
FMO2-HF: Total energy -240098.129243
FMO2-MP2: Total energy -240737.666016


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.
-129.715-84.84585.015-37.980-91.907-0.039


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.
-129.715-84.84585.015-37.98-91.9070.039
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 : 0.039 / q_NPA : -0.027
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 00.0750.00826.409-0.010-0.0100.0000.0000.0000.000
2A673PHE 0-0.085-0.04320.4790.0540.0540.0000.0000.0000.000
3A674LEU 00.009-0.00620.2390.0670.0670.0000.0000.0000.000
4A675ASN 0-0.0150.01620.9990.1080.1080.0000.0000.0000.000
5A676VAL 0-0.0030.01220.6070.0000.0000.0000.0000.0000.000
6A677LEU 0-0.0020.00017.1740.0290.0290.0000.0000.0000.000
7A678GLU -1-0.676-0.75316.4651.1141.1140.0000.0000.0000.000
8A679ALA 00.0050.01617.4980.0240.0240.0000.0000.0000.000
9A680ILE 0-0.0150.01315.743-0.053-0.0530.0000.0000.0000.000
10A681GLU -1-0.732-0.79010.4152.7062.7060.0000.0000.0000.000
11A682PRO 00.0230.0189.721-0.135-0.1350.0000.0000.0000.000
12A683GLY 00.0060.03211.2100.4000.4000.0000.0000.0000.000
13A684VAL 0-0.047-0.01010.0020.4140.4140.0000.0000.0000.000
14A685VAL 0-0.0240.0066.679-0.499-0.4990.0000.0000.0000.000
15A686CYS 0-0.043-0.0177.3610.5950.5950.0000.0000.0000.000
16A687ALA 00.001-0.0096.422-0.608-0.6080.0000.0000.0000.000
17A688GLY 00.0350.0397.684-0.536-0.5360.0000.0000.0000.000
18A689HIS 10.8050.9089.5102.2412.2410.0000.0000.0000.000
19A690ASP -1-0.709-0.81811.456-0.690-0.6900.0000.0000.0000.000
20A691ASN 0-0.036-0.04412.707-0.041-0.0410.0000.0000.0000.000
21A692ASN 00.0320.04116.1020.2270.2270.0000.0000.0000.000
22A693GLN 00.0260.05516.0300.1320.1320.0000.0000.0000.000
23A694PRO 00.0130.02416.8060.0110.0110.0000.0000.0000.000
24A695ASP -1-0.762-0.82212.776-0.930-0.9300.0000.0000.0000.000
25A696SER 0-0.038-0.02812.3720.0980.0980.0000.0000.0000.000
26A697PHE 00.0310.0137.154-0.323-0.3230.0000.0000.0000.000
27A698ALA 00.0250.0137.969-0.704-0.7040.0000.0000.0000.000
28A699ALA 00.0230.0248.504-0.822-0.8220.0000.0000.0000.000
29A700LEU 0-0.017-0.0047.095-0.338-0.3380.0000.0000.0000.000
30A701LEU 00.0160.0132.393-1.405-1.2591.401-0.197-1.351-0.001
31A702SER 0-0.017-0.0174.141-3.541-3.4080.000-0.036-0.0970.000
32A703SER 00.0490.0266.262-0.212-0.2120.0000.0000.0000.000
33A704LEU 0-0.047-0.0072.451-5.028-0.8313.348-1.823-5.7220.012
34A705ASN 00.0280.0201.632-35.322-39.09923.203-10.392-9.034-0.078
35A706GLU -1-0.662-0.7613.012-2.485-3.1480.1281.091-0.5550.000
36A707LEU 0-0.021-0.0062.284-1.1730.6211.144-0.584-2.3540.001
37A708GLY 00.0300.0022.571-1.7550.3271.009-1.091-2.000-0.006
38A709GLU -1-0.714-0.8133.048-1.084-1.4680.1930.770-0.5780.001
39A710ARG 10.7530.8746.3684.4514.4510.0000.0000.0000.000
40A711GLN 00.011-0.0162.176-9.004-7.9065.932-2.606-4.424-0.011
41A712LEU 0-0.0070.0155.3591.4451.4450.0000.0000.0000.000
42A713VAL 0-0.0120.0037.5260.7920.7920.0000.0000.0000.000
43A714HIS 10.8750.9209.1760.6550.6550.0000.0000.0000.000
44A715VAL 0-0.025-0.0057.5410.4400.4400.0000.0000.0000.000
45A716VAL 00.003-0.0039.5730.2370.2370.0000.0000.0000.000
46A717LYS 10.8090.90911.8590.7390.7390.0000.0000.0000.000
47A718TRP 00.0070.00511.8660.1200.1200.0000.0000.0000.000
48A719ALA 00.0230.00212.5200.0490.0490.0000.0000.0000.000
49A720LYS 10.8370.90914.5780.2330.2330.0000.0000.0000.000
50A721ALA 0-0.0010.02117.225-0.016-0.0160.0000.0000.0000.000
51A722LEU 0-0.0030.02815.8440.0420.0420.0000.0000.0000.000
52A723PRO 00.0150.00919.212-0.084-0.0840.0000.0000.0000.000
53A724GLY 00.0670.04621.7860.0600.0600.0000.0000.0000.000
54A725PHE 00.0220.01213.956-0.028-0.0280.0000.0000.0000.000
55A726ARG 10.8350.89419.454-0.092-0.0920.0000.0000.0000.000
56A727ASN 00.0050.01821.523-0.005-0.0050.0000.0000.0000.000
57A728LEU 00.0050.03016.843-0.007-0.0070.0000.0000.0000.000
58A729HIS 10.8600.93819.469-0.125-0.1250.0000.0000.0000.000
59A730VAL 00.0400.03018.0240.0210.0210.0000.0000.0000.000
60A731ASP -1-0.666-0.79915.813-0.088-0.0880.0000.0000.0000.000
61A732ASP -1-0.711-0.81414.2850.2900.2900.0000.0000.0000.000
62A733GLN 00.0040.02213.7190.0030.0030.0000.0000.0000.000
63A734MET 0-0.0120.00811.007-0.030-0.0300.0000.0000.0000.000
64A735ALA 0-0.0030.0079.894-0.047-0.0470.0000.0000.0000.000
65A736VAL 00.0090.0038.9790.1390.1390.0000.0000.0000.000
66A737ILE 00.0090.0237.8010.2020.2020.0000.0000.0000.000
67A738GLN 00.012-0.0045.6940.0730.122-0.001-0.004-0.0440.000
68A739TYR 0-0.006-0.0184.2390.0160.4340.013-0.102-0.3290.000
69A740SER 00.0070.0006.2210.6100.6100.0000.0000.0000.000
70A741TRP 0-0.0040.0002.548-6.591-3.6445.879-1.825-7.001-0.019
71A742MET 0-0.0070.0152.746-4.733-1.0755.501-2.041-7.1180.019
72A743GLY 00.0340.0023.9261.9962.2660.003-0.042-0.2310.000
73A744LEU 0-0.025-0.0126.1030.8230.8230.0000.0000.0000.000
74A745MET 0-0.0670.0022.222-5.392-1.7775.687-1.987-7.3150.015
75A746VAL 00.0120.0082.6442.3755.6902.579-2.030-3.8650.012
76A747PHE 00.008-0.0033.227-0.065-0.3650.1410.549-0.3880.003
77A748ALA 00.0140.0005.357-0.767-0.752-0.001-0.007-0.0070.000
78A749MET 0-0.0240.0252.477-6.015-3.6873.041-1.629-3.7400.016
79A750GLY 00.0620.0374.455-2.999-2.8080.003-0.056-0.1380.000
80A751TRP 00.0000.0007.283-1.011-1.0110.0000.0000.0000.000
81A752ARG 10.8020.9052.466-16.513-16.2191.574-0.590-1.2780.010
82A753SER 0-0.027-0.0326.923-1.068-1.0680.0000.0000.0000.000
83A754PHE 0-0.0010.0449.622-0.713-0.7130.0000.0000.0000.000
84A755THR 00.0390.01511.418-0.433-0.4330.0000.0000.0000.000
85A756ASN 0-0.0400.0099.899-0.743-0.7430.0000.0000.0000.000
86A757VAL 00.0010.01511.890-0.315-0.3150.0000.0000.0000.000
87A758ASN 00.0030.02414.6310.0100.0100.0000.0000.0000.000
88A759SER 00.018-0.01711.956-0.012-0.0120.0000.0000.0000.000
89A760ARG 10.7830.91213.024-0.973-0.9730.0000.0000.0000.000
90A761MET 0-0.037-0.00911.687-0.335-0.3350.0000.0000.0000.000
91A762LEU 00.0020.0095.9080.2690.2690.0000.0000.0000.000
92A763TYR 00.0240.0027.278-1.142-1.1420.0000.0000.0000.000
93A764PHE 00.0260.0112.741-2.4131.7002.455-1.657-4.9120.015
94A765ALA 00.0680.0434.2630.8521.1840.003-0.048-0.2870.000
95A766PRO 0-0.003-0.0017.123-0.062-0.0620.0000.0000.0000.000
96A767ASP -1-0.745-0.8339.419-1.179-1.1790.0000.0000.0000.000
97A768LEU 00.0090.0095.490-0.591-0.5910.0000.0000.0000.000
98A769VAL 0-0.0100.0018.2420.7580.7580.0000.0000.0000.000
99A770PHE 00.0110.0007.223-0.381-0.3810.0000.0000.0000.000
100A771ASN 00.0230.01210.4640.3440.3440.0000.0000.0000.000
101A772GLU -1-0.679-0.77012.8291.1051.1050.0000.0000.0000.000
102A773TYR 0-0.009-0.01414.665-0.081-0.0810.0000.0000.0000.000
103A774ARG 10.7830.87210.5300.0940.0940.0000.0000.0000.000
104A775MET 0-0.0230.0049.343-0.183-0.1830.0000.0000.0000.000
105A776HIS 10.8440.94010.5260.0250.0250.0000.0000.0000.000
106A777LYS 10.8080.91811.7250.7000.7000.0000.0000.0000.000
107A778SER 00.032-0.0035.959-0.386-0.3860.0000.0000.0000.000
108A779ARG 10.8130.8896.8561.4921.4920.0000.0000.0000.000
109A780MET 00.0150.0602.407-3.355-2.2952.013-0.801-2.2730.013
110A781TYR 00.009-0.0037.6950.9240.9240.0000.0000.0000.000
111A782SER 0-0.008-0.00710.7350.2410.2410.0000.0000.0000.000
112A783GLN 00.0210.0186.1570.1110.1110.0000.0000.0000.000
113A784CYS 0-0.027-0.0156.7800.9510.9510.0000.0000.0000.000
114A785VAL 00.0350.0247.7090.2300.2300.0000.0000.0000.000
115A786ARG 10.7900.8669.144-2.036-2.0360.0000.0000.0000.000
116A787MET 0-0.0100.0063.254-0.7610.8400.743-0.855-1.4890.009
117A788ARG 10.8450.9247.459-1.740-1.7400.0000.0000.0000.000
118A789HIS 10.8000.90210.031-2.274-2.2740.0000.0000.0000.000
119A790LEU 00.0120.0047.323-0.148-0.1480.0000.0000.0000.000
120A791SER 00.008-0.0299.1410.0210.0210.0000.0000.0000.000
121A792GLN 00.0130.02310.656-0.469-0.4690.0000.0000.0000.000
122A793GLU -1-0.697-0.78413.7181.4661.4660.0000.0000.0000.000
123A794PHE 0-0.012-0.0059.448-0.244-0.2440.0000.0000.0000.000
124A795GLY 00.0240.02114.889-0.182-0.1820.0000.0000.0000.000
125A796TRP 00.0150.00716.421-0.107-0.1070.0000.0000.0000.000
126A797LEU 0-0.042-0.00417.288-0.175-0.1750.0000.0000.0000.000
127A798GLN 0-0.0040.00519.960-0.100-0.1000.0000.0000.0000.000
128A799ILE 0-0.0390.01215.655-0.071-0.0710.0000.0000.0000.000
129A800THR 00.0360.00917.8430.0660.0660.0000.0000.0000.000
130A801PRO 0-0.006-0.01415.9900.1620.1620.0000.0000.0000.000
131A802GLN 00.0300.02516.5810.0800.0800.0000.0000.0000.000
132A803GLU -1-0.727-0.82018.5111.3361.3360.0000.0000.0000.000
133A804PHE 00.0240.0128.9880.0780.0780.0000.0000.0000.000
134A805LEU 0-0.0020.00613.6020.1600.1600.0000.0000.0000.000
135A806CYS 0-0.0060.03014.992-0.037-0.0370.0000.0000.0000.000
136A807MET 0-0.0190.00114.210-0.029-0.0290.0000.0000.0000.000
137A808LYS 10.8110.8838.592-2.815-2.8150.0000.0000.0000.000
138A809ALA 00.0160.00812.552-0.051-0.0510.0000.0000.0000.000
139A810LEU 00.002-0.00715.285-0.115-0.1150.0000.0000.0000.000
140A811LEU 0-0.0090.0139.195-0.081-0.0810.0000.0000.0000.000
141A812LEU 00.0200.03310.931-0.017-0.0170.0000.0000.0000.000
142A813PHE 00.0080.00612.683-0.172-0.1720.0000.0000.0000.000
143A814SER 0-0.025-0.00713.642-0.083-0.0830.0000.0000.0000.000
144A815ILE 0-0.014-0.0018.1920.1000.1000.0000.0000.0000.000
145A816ILE 00.0030.02512.233-0.103-0.1030.0000.0000.0000.000
146A817PRO 00.0420.02213.2620.0600.0600.0000.0000.0000.000
147A818VAL 00.0000.02514.796-0.020-0.0200.0000.0000.0000.000
148A819ASP -1-0.739-0.80317.8300.2510.2510.0000.0000.0000.000
149A820GLY 00.0460.05118.258-0.051-0.0510.0000.0000.0000.000
150A821LEU 0-0.039-0.01214.439-0.030-0.0300.0000.0000.0000.000
151A822LYS 10.7650.88318.140-0.062-0.0620.0000.0000.0000.000
152A823ASN 0-0.0100.00820.372-0.054-0.0540.0000.0000.0000.000
153A824GLN 00.0120.01018.6300.0170.0170.0000.0000.0000.000
154A825LYS 10.8360.91921.668-0.230-0.2300.0000.0000.0000.000
155A826PHE 00.0040.00822.8710.0310.0310.0000.0000.0000.000
156A827PHE 00.0210.02115.4280.0320.0320.0000.0000.0000.000
157A828ASP -1-0.734-0.80320.5370.6210.6210.0000.0000.0000.000
158A829GLU -1-0.703-0.78322.6790.4780.4780.0000.0000.0000.000
159A830LEU 0-0.0030.02319.3900.0300.0300.0000.0000.0000.000
160A831ARG 10.8100.88017.697-1.056-1.0560.0000.0000.0000.000
161A832MET 0-0.0350.00621.0020.0550.0550.0000.0000.0000.000
162A833ASN 00.0120.01424.582-0.003-0.0030.0000.0000.0000.000
163A834TYR 00.032-0.01619.4400.0540.0540.0000.0000.0000.000
164A835ILE 0-0.032-0.00321.4920.0740.0740.0000.0000.0000.000
165A836LYS 10.7500.87822.888-0.692-0.6920.0000.0000.0000.000
166A837GLU -1-0.668-0.79422.9490.6890.6890.0000.0000.0000.000
167A838LEU 00.008-0.00818.8630.0260.0260.0000.0000.0000.000
168A839ASP -1-0.726-0.82822.5330.7990.7990.0000.0000.0000.000
169A840ARG 10.8090.90725.968-0.643-0.6430.0000.0000.0000.000
170A841ILE 00.0060.00720.985-0.027-0.0270.0000.0000.0000.000
171A842ILE 0-0.0220.01022.5790.0030.0030.0000.0000.0000.000
172A843ALA 00.011-0.00825.795-0.030-0.0300.0000.0000.0000.000
173A844CYS 0-0.0720.00127.178-0.072-0.0720.0000.0000.0000.000
174A845LYS 10.8510.92928.638-0.587-0.5870.0000.0000.0000.000
175A846ARG 10.8040.89525.211-0.903-0.9030.0000.0000.0000.000
176A847LYS 10.8600.96232.003-0.417-0.4170.0000.0000.0000.000
177A848ASN 0-0.001-0.01134.402-0.026-0.0260.0000.0000.0000.000
178A849PRO 00.0770.03533.1900.0430.0430.0000.0000.0000.000
179A850THR 0-0.0060.00532.1170.0250.0250.0000.0000.0000.000
180A851SER 0-0.0030.00130.3940.0450.0450.0000.0000.0000.000
181A852CYS 0-0.0090.03128.3330.0510.0510.0000.0000.0000.000
182A853SER 00.004-0.00227.2710.0640.0640.0000.0000.0000.000
183A854ARG 10.8520.94426.529-0.708-0.7080.0000.0000.0000.000
184A855ARG 10.7930.88421.508-1.180-1.1800.0000.0000.0000.000
185A856PHE 00.0490.02322.6850.1060.1060.0000.0000.0000.000
186A857TYR 0-0.0220.01822.2620.0850.0850.0000.0000.0000.000
187A858GLN 00.0030.00020.9110.1180.1180.0000.0000.0000.000
188A859LEU 00.0490.01518.1180.1500.1500.0000.0000.0000.000
189A860THR 00.024-0.00317.2190.1430.1430.0000.0000.0000.000
190A861LYS 10.7920.91817.826-1.051-1.0510.0000.0000.0000.000
191A862LEU 00.0290.02313.5390.0810.0810.0000.0000.0000.000
192A863LEU 00.0320.03213.2060.2840.2840.0000.0000.0000.000
193A864ASP -1-0.692-0.82113.0371.5771.5770.0000.0000.0000.000
194A865SER 0-0.106-0.03112.7990.1150.1150.0000.0000.0000.000
195A866VAL 00.0610.0317.3610.1720.1720.0000.0000.0000.000
196A867GLN 00.0270.0278.9070.4340.4340.0000.0000.0000.000
197A868PRO 0-0.025-0.00510.9090.0910.0910.0000.0000.0000.000
198A869ILE 0-0.0050.0085.689-0.105-0.1050.0000.0000.0000.000
199A870ALA 00.0590.0166.4210.3260.3260.0000.0000.0000.000
200A871ARG 10.8010.9066.591-1.347-1.3470.0000.0000.0000.000
201A872GLU -1-0.709-0.7987.9161.3501.3500.0000.0000.0000.000
202A873LEU 00.0260.0082.808-2.850-1.0000.295-0.574-1.5710.005
203A874HIS 0-0.008-0.0022.457-5.906-2.6041.404-1.418-3.2870.012
204A875GLN 00.0250.0104.166-1.415-1.2200.000-0.013-0.1820.000
205A876PHE 0-0.027-0.0083.177-0.880-0.3150.029-0.084-0.5100.000
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