FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: 1J83Z

Calculation Name: 3B66-A-MD59-10300ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[(1r,2s)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

ligand 3-letter code: B66

PDB ID: 3B66

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:

Apendix: None


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
LigandResidueName B66
LigandFragmentNumber 2032
LigandCharge B66=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12805889.564391
FMO2-HF: Nuclear repulsion 12566145.654055
FMO2-HF: Total energy -239743.910336
FMO2-MP2: Total energy -240383.735463


3D Structure
Snapshot
 
Ligand structure

B66

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.
-143.125-90.97680.722-39.548-93.332-0.038


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B66 )


Summations of interaction energy for fragment #2032(B:2703:B66 )
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.
-143.125-90.97680.722-39.548-93.3320.038
Interaction energy analysis for fragmet #2032(B:2703:B66 )
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 : -0.016
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 00.0440.00226.734-0.007-0.0070.0000.0000.0000.000
2A673PHE 0-0.019-0.01520.5970.0590.0590.0000.0000.0000.000
3A674LEU 0-0.017-0.01220.5800.0880.0880.0000.0000.0000.000
4A675ASN 00.0070.02921.0470.1200.1200.0000.0000.0000.000
5A676VAL 00.0030.02020.9690.0030.0030.0000.0000.0000.000
6A677LEU 00.0080.00217.1980.0520.0520.0000.0000.0000.000
7A678GLU -1-0.689-0.80116.6671.2521.2520.0000.0000.0000.000
8A679ALA 0-0.0020.02717.6180.0270.0270.0000.0000.0000.000
9A680ILE 00.0060.02715.994-0.086-0.0860.0000.0000.0000.000
10A681GLU -1-0.704-0.79210.4473.2063.2060.0000.0000.0000.000
11A682PRO 00.0060.0179.572-0.229-0.2290.0000.0000.0000.000
12A683GLY 00.0450.04711.2200.3580.3580.0000.0000.0000.000
13A684VAL 00.0070.0179.9160.4460.4460.0000.0000.0000.000
14A685VAL 0-0.041-0.0026.637-0.564-0.5640.0000.0000.0000.000
15A686CYS 0-0.006-0.0027.3950.5630.5630.0000.0000.0000.000
16A687ALA 0-0.003-0.0126.408-0.629-0.6290.0000.0000.0000.000
17A688GLY 00.0390.0407.641-0.541-0.5410.0000.0000.0000.000
18A689HIS 10.8220.9159.2102.5892.5890.0000.0000.0000.000
19A690ASP -1-0.697-0.80211.201-0.903-0.9030.0000.0000.0000.000
20A691ASN 0-0.047-0.04212.465-0.069-0.0690.0000.0000.0000.000
21A692ASN 00.0230.03915.8930.2690.2690.0000.0000.0000.000
22A693GLN 0-0.0020.05116.5420.0200.0200.0000.0000.0000.000
23A694PRO 0-0.0110.00916.855-0.038-0.0380.0000.0000.0000.000
24A695ASP -1-0.714-0.79712.903-1.206-1.2060.0000.0000.0000.000
25A696SER 00.007-0.00312.3840.0260.0260.0000.0000.0000.000
26A697PHE 00.0150.0077.184-0.307-0.3070.0000.0000.0000.000
27A698ALA 00.0500.0307.989-0.777-0.7770.0000.0000.0000.000
28A699ALA 00.0380.0198.661-0.909-0.9090.0000.0000.0000.000
29A700LEU 0-0.062-0.0217.373-0.098-0.0980.0000.0000.0000.000
30A701LEU 0-0.012-0.0032.586-1.535-0.9540.466-0.132-0.914-0.001
31A702SER 0-0.0130.0003.892-3.968-3.7750.001-0.060-0.1350.000
32A703SER 00.0300.0136.102-0.315-0.3150.0000.0000.0000.000
33A704LEU 0-0.030-0.0062.606-5.011-1.0472.705-1.547-5.1220.012
34A705ASN 00.0090.0241.656-36.630-39.80121.239-9.288-8.780-0.074
35A706GLU -1-0.707-0.7873.125-3.237-3.3480.0960.536-0.5200.001
36A707LEU 0-0.003-0.0042.369-0.7021.0290.777-0.479-2.0290.000
37A708GLY 00.0340.0132.753-1.4740.5830.690-1.031-1.717-0.003
38A709GLU -1-0.688-0.8053.147-1.328-1.3850.1370.520-0.5990.001
39A710ARG 10.7170.8416.5354.6424.6420.0000.0000.0000.000
40A711GLN 00.017-0.0172.180-9.606-8.0914.994-2.428-4.081-0.009
41A712LEU 00.0040.0245.7821.5031.5030.0000.0000.0000.000
42A713VAL 00.0080.0117.8290.8810.8810.0000.0000.0000.000
43A714HIS 10.8410.9099.1280.4390.4390.0000.0000.0000.000
44A715VAL 00.0100.0117.3860.3680.3680.0000.0000.0000.000
45A716VAL 0-0.012-0.00910.0250.2530.2530.0000.0000.0000.000
46A717LYS 10.7690.88512.0800.3090.3090.0000.0000.0000.000
47A718TRP 0-0.0020.00311.4870.1310.1310.0000.0000.0000.000
48A719ALA 00.0320.01212.3190.0050.0050.0000.0000.0000.000
49A720LYS 10.8220.89514.449-0.587-0.5870.0000.0000.0000.000
50A721ALA 0-0.0190.01817.143-0.071-0.0710.0000.0000.0000.000
51A722LEU 00.0090.02715.235-0.022-0.0220.0000.0000.0000.000
52A723PRO 00.0080.01118.941-0.084-0.0840.0000.0000.0000.000
53A724GLY 00.0870.04720.7110.0910.0910.0000.0000.0000.000
54A725PHE 00.0100.01413.322-0.028-0.0280.0000.0000.0000.000
55A726ARG 10.7810.87218.796-0.539-0.5390.0000.0000.0000.000
56A727ASN 00.0200.02121.059-0.033-0.0330.0000.0000.0000.000
57A728LEU 0-0.0200.01315.936-0.019-0.0190.0000.0000.0000.000
58A729HIS 10.9040.97418.762-0.700-0.7000.0000.0000.0000.000
59A730VAL 00.0140.00617.5350.1220.1220.0000.0000.0000.000
60A731ASP -1-0.758-0.84715.6610.6220.6220.0000.0000.0000.000
61A732ASP -1-0.684-0.81013.9601.2291.2290.0000.0000.0000.000
62A733GLN 00.0220.03913.1180.1580.1580.0000.0000.0000.000
63A734MET 0-0.0200.00610.7050.0820.0820.0000.0000.0000.000
64A735ALA 0-0.032-0.0119.4260.3950.3950.0000.0000.0000.000
65A736VAL 00.0030.0078.4410.7900.7900.0000.0000.0000.000
66A737ILE 00.0170.0257.6700.4970.4970.0000.0000.0000.000
67A738GLN 00.0360.0304.9470.7530.831-0.001-0.005-0.0720.000
68A739TYR 00.019-0.0023.5684.6725.2500.041-0.174-0.4450.000
69A740SER 00.012-0.0065.6510.1830.241-0.001-0.002-0.0550.000
70A741TRP 0-0.031-0.0072.476-9.974-3.3474.817-2.153-9.291-0.002
71A742MET 0-0.0260.0002.505-8.983-3.8074.595-2.162-7.6100.011
72A743GLY 00.0290.0103.4691.3501.7090.0320.001-0.3920.000
73A744LEU 0-0.022-0.0126.1210.3760.3760.0000.0000.0000.000
74A745MET 0-0.0720.0072.179-5.255-1.4695.026-1.952-6.8600.017
75A746VAL 00.0290.0182.6731.5834.8681.508-1.698-3.0960.010
76A747PHE 00.010-0.0063.448-0.540-0.3510.0610.064-0.3150.002
77A748ALA 00.0150.0015.456-0.825-0.8250.0000.0000.0000.000
78A749MET 0-0.0170.0242.542-5.774-3.3972.814-1.481-3.7100.015
79A750GLY 00.0500.0264.454-3.010-2.8250.003-0.049-0.1390.000
80A751TRP 00.006-0.0027.341-1.047-1.0470.0000.0000.0000.000
81A752ARG 10.8150.9092.328-17.316-17.9002.791-0.717-1.4910.011
82A753SER 00.003-0.0147.029-1.139-1.1390.0000.0000.0000.000
83A754PHE 0-0.0380.0109.729-0.734-0.7340.0000.0000.0000.000
84A755THR 00.011-0.01311.414-0.443-0.4430.0000.0000.0000.000
85A756ASN 0-0.0100.02210.073-0.788-0.7880.0000.0000.0000.000
86A757VAL 0-0.0010.01411.759-0.346-0.3460.0000.0000.0000.000
87A758ASN 00.0500.04314.501-0.023-0.0230.0000.0000.0000.000
88A759SER 00.0420.00511.973-0.008-0.0080.0000.0000.0000.000
89A760ARG 10.8110.94413.047-0.852-0.8520.0000.0000.0000.000
90A761MET 0-0.0150.01711.729-0.361-0.3610.0000.0000.0000.000
91A762LEU 0-0.0080.0075.8650.2770.2770.0000.0000.0000.000
92A763TYR 00.016-0.0017.313-1.058-1.0580.0000.0000.0000.000
93A764PHE 00.0260.0092.613-2.0191.6923.829-1.734-5.8070.012
94A765ALA 00.0430.0284.1051.3211.7270.008-0.081-0.3330.000
95A766PRO 00.0600.0376.945-0.145-0.1450.0000.0000.0000.000
96A767ASP -1-0.735-0.8269.191-1.533-1.5330.0000.0000.0000.000
97A768LEU 0-0.002-0.0045.072-0.636-0.6360.0000.0000.0000.000
98A769VAL 0-0.0040.0057.9210.8750.8750.0000.0000.0000.000
99A770PHE 00.0460.0027.264-0.460-0.4600.0000.0000.0000.000
100A771ASN 00.0200.01310.4460.3530.3530.0000.0000.0000.000
101A772GLU -1-0.661-0.78612.8960.6760.6760.0000.0000.0000.000
102A773TYR 0-0.019-0.01014.477-0.095-0.0950.0000.0000.0000.000
103A774ARG 10.7720.87610.7600.3360.3360.0000.0000.0000.000
104A775MET 0-0.032-0.0129.573-0.266-0.2660.0000.0000.0000.000
105A776HIS 10.8510.93410.3440.3540.3540.0000.0000.0000.000
106A777LYS 10.8120.92611.5991.0971.0970.0000.0000.0000.000
107A778SER 00.027-0.0045.902-0.452-0.4520.0000.0000.0000.000
108A779ARG 10.8360.9046.7631.8681.8680.0000.0000.0000.000
109A780MET 00.0190.0582.510-3.299-1.9601.327-0.694-1.9720.010
110A781TYR 00.0140.0027.8570.9470.9470.0000.0000.0000.000
111A782SER 00.008-0.01210.9010.2710.2710.0000.0000.0000.000
112A783GLN 00.0250.0096.3960.1790.1790.0000.0000.0000.000
113A784CYS 0-0.067-0.0346.9450.9430.9430.0000.0000.0000.000
114A785VAL 00.0410.0217.8930.3280.3280.0000.0000.0000.000
115A786ARG 10.7990.8829.161-1.717-1.7170.0000.0000.0000.000
116A787MET 0-0.0150.0023.452-0.4931.0210.475-0.726-1.2630.007
117A788ARG 10.7970.8827.531-1.322-1.3220.0000.0000.0000.000
118A789HIS 10.8040.90110.296-1.940-1.9400.0000.0000.0000.000
119A790LEU 00.000-0.0017.326-0.144-0.1440.0000.0000.0000.000
120A791SER 00.022-0.0209.0890.0550.0550.0000.0000.0000.000
121A792GLN 0-0.0310.01210.767-0.444-0.4440.0000.0000.0000.000
122A793GLU -1-0.688-0.77213.9161.4241.4240.0000.0000.0000.000
123A794PHE 00.0280.0189.523-0.252-0.2520.0000.0000.0000.000
124A795GLY 00.0300.04214.870-0.185-0.1850.0000.0000.0000.000
125A796TRP 0-0.051-0.02917.044-0.117-0.1170.0000.0000.0000.000
126A797LEU 0-0.0310.00117.330-0.149-0.1490.0000.0000.0000.000
127A798GLN 00.0480.04620.009-0.052-0.0520.0000.0000.0000.000
128A799ILE 0-0.0150.02015.617-0.064-0.0640.0000.0000.0000.000
129A800THR 00.0290.02117.7620.1060.1060.0000.0000.0000.000
130A801PRO 00.0250.00616.0380.1600.1600.0000.0000.0000.000
131A802GLN 00.0510.03116.4460.1840.1840.0000.0000.0000.000
132A803GLU -1-0.705-0.78818.6291.4911.4910.0000.0000.0000.000
133A804PHE 00.0170.0099.1910.0950.0950.0000.0000.0000.000
134A805LEU 0-0.0010.00913.6030.2250.2250.0000.0000.0000.000
135A806CYS 0-0.0150.01915.0780.0350.0350.0000.0000.0000.000
136A807MET 0-0.0250.00014.2530.0060.0060.0000.0000.0000.000
137A808LYS 10.7880.8808.769-3.196-3.1960.0000.0000.0000.000
138A809ALA 00.0030.00112.5150.0740.0740.0000.0000.0000.000
139A810LEU 00.009-0.00615.136-0.023-0.0230.0000.0000.0000.000
140A811LEU 00.0090.0219.1330.0110.0110.0000.0000.0000.000
141A812LEU 00.0010.02910.0300.2570.2570.0000.0000.0000.000
142A813PHE 0-0.0110.00511.8360.0060.0060.0000.0000.0000.000
143A814SER 00.005-0.00412.526-0.292-0.2920.0000.0000.0000.000
144A815ILE 0-0.0330.0027.664-0.006-0.0060.0000.0000.0000.000
145A816ILE 00.0140.03311.4910.0790.0790.0000.0000.0000.000
146A817PRO 00.0170.01313.1370.0000.0000.0000.0000.0000.000
147A818VAL 00.0160.02414.764-0.087-0.0870.0000.0000.0000.000
148A819ASP -1-0.753-0.79817.5780.5940.5940.0000.0000.0000.000
149A820GLY 00.0390.04418.229-0.083-0.0830.0000.0000.0000.000
150A821LEU 0-0.028-0.00914.0040.0420.0420.0000.0000.0000.000
151A822LYS 10.7910.89617.829-0.725-0.7250.0000.0000.0000.000
152A823ASN 0-0.027-0.00919.957-0.082-0.0820.0000.0000.0000.000
153A824GLN 00.009-0.00418.0480.0740.0740.0000.0000.0000.000
154A825LYS 10.8520.91620.985-0.503-0.5030.0000.0000.0000.000
155A826PHE 00.0020.00121.6500.0030.0030.0000.0000.0000.000
156A827PHE 00.0260.01814.0100.0230.0230.0000.0000.0000.000
157A828ASP -1-0.678-0.77819.3501.1171.1170.0000.0000.0000.000
158A829GLU -1-0.742-0.79421.5930.7450.7450.0000.0000.0000.000
159A830LEU 0-0.0110.01618.2000.0140.0140.0000.0000.0000.000
160A831ARG 10.8150.88316.760-1.605-1.6050.0000.0000.0000.000
161A832MET 0-0.0250.00819.8560.0260.0260.0000.0000.0000.000
162A833ASN 00.002-0.00223.424-0.013-0.0130.0000.0000.0000.000
163A834TYR 00.017-0.02019.3960.0350.0350.0000.0000.0000.000
164A835ILE 0-0.0120.00621.0570.0430.0430.0000.0000.0000.000
165A836LYS 10.8040.90822.837-0.990-0.9900.0000.0000.0000.000
166A837GLU -1-0.693-0.77222.8440.9060.9060.0000.0000.0000.000
167A838LEU 00.0300.00218.917-0.006-0.0060.0000.0000.0000.000
168A839ASP -1-0.690-0.78722.5771.0051.0050.0000.0000.0000.000
169A840ARG 10.8000.90526.038-0.880-0.8800.0000.0000.0000.000
170A841ILE 0-0.0050.01221.147-0.051-0.0510.0000.0000.0000.000
171A842ILE 00.0080.02222.520-0.034-0.0340.0000.0000.0000.000
172A843ALA 00.0370.01025.838-0.048-0.0480.0000.0000.0000.000
173A844CYS 0-0.0690.01827.447-0.076-0.0760.0000.0000.0000.000
174A845LYS 10.8580.92528.731-0.691-0.6910.0000.0000.0000.000
175A846ARG 10.7940.89025.185-1.021-1.0210.0000.0000.0000.000
176A847LYS 10.7510.88032.034-0.491-0.4910.0000.0000.0000.000
177A848ASN 00.0240.01134.604-0.027-0.0270.0000.0000.0000.000
178A849PRO 00.0290.01233.2110.0460.0460.0000.0000.0000.000
179A850THR 00.0280.00732.1690.0380.0380.0000.0000.0000.000
180A851SER 0-0.0210.00030.5980.0570.0570.0000.0000.0000.000
181A852CYS 0-0.0250.02028.4210.0580.0580.0000.0000.0000.000
182A853SER 00.0300.01627.3200.0780.0780.0000.0000.0000.000
183A854ARG 10.8080.90726.885-0.732-0.7320.0000.0000.0000.000
184A855ARG 10.7680.86621.115-1.306-1.3060.0000.0000.0000.000
185A856PHE 00.0350.01922.4230.1070.1070.0000.0000.0000.000
186A857TYR 0-0.0180.01722.4060.0850.0850.0000.0000.0000.000
187A858GLN 00.008-0.00421.2790.1090.1090.0000.0000.0000.000
188A859LEU 00.0150.01818.3450.1440.1440.0000.0000.0000.000
189A860THR 00.015-0.01017.3320.1640.1640.0000.0000.0000.000
190A861LYS 10.7780.89617.861-1.112-1.1120.0000.0000.0000.000
191A862LEU 00.0100.02113.5470.0630.0630.0000.0000.0000.000
192A863LEU 00.0060.01513.2730.2500.2500.0000.0000.0000.000
193A864ASP -1-0.684-0.80913.1191.9071.9070.0000.0000.0000.000
194A865SER 0-0.079-0.02513.1860.0790.0790.0000.0000.0000.000
195A866VAL 00.0530.0307.4460.1270.1270.0000.0000.0000.000
196A867GLN 00.0300.0278.9290.6770.6770.0000.0000.0000.000
197A868PRO 0-0.004-0.00410.6900.0630.0630.0000.0000.0000.000
198A869ILE 0-0.025-0.0015.647-0.176-0.1760.0000.0000.0000.000
199A870ALA 00.0470.0116.2560.0040.0040.0000.0000.0000.000
200A871ARG 10.8150.9017.284-1.587-1.5870.0000.0000.0000.000
201A872GLU -1-0.739-0.8129.3180.6660.6660.0000.0000.0000.000
202A873LEU 00.0380.0172.729-2.716-1.0360.398-0.557-1.5200.005
203A874HIS 00.0100.0143.482-1.6130.4490.243-0.552-1.7530.001
204A875GLN 00.0310.0276.381-1.827-1.8270.0000.0000.0000.000
205A876PHE 0-0.018-0.0043.203-0.921-0.2330.061-0.115-0.6330.000
206A877THR 00.022-0.0132.274-8.688-6.6724.261-1.781-4.497-0.010
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