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: 1J8MZ

Calculation Name: 3B68-A-MD59-10300ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

ligand 3-letter code: B68

PDB ID: 3B68

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 B68=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12816364.896276
FMO2-HF: Nuclear repulsion 12576505.873403
FMO2-HF: Total energy -239859.022873
FMO2-MP2: Total energy -240498.993386


3D Structure
Snapshot
 
Ligand structure

B68

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.
-142.700-82.49885.584-42.383-103.405-0.006


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B68 )


Summations of interaction energy for fragment #2032(B:2703:B68 )
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.
-142.7-82.49885.584-42.383-103.4050.006
Interaction energy analysis for fragmet #2032(B:2703:B68 )
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 : -0.046
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 00.0510.00526.514-0.005-0.0050.0000.0000.0000.000
2A673PHE 0-0.052-0.02120.1500.0470.0470.0000.0000.0000.000
3A674LEU 0-0.024-0.02020.0390.0530.0530.0000.0000.0000.000
4A675ASN 00.0380.05120.8210.1260.1260.0000.0000.0000.000
5A676VAL 00.0290.02720.6510.0410.0410.0000.0000.0000.000
6A677LEU 0-0.0100.00216.9680.0450.0450.0000.0000.0000.000
7A678GLU -1-0.709-0.78616.5670.9660.9660.0000.0000.0000.000
8A679ALA 00.0170.03217.5800.0840.0840.0000.0000.0000.000
9A680ILE 0-0.0150.01415.8840.0010.0010.0000.0000.0000.000
10A681GLU -1-0.686-0.76510.4282.4422.4420.0000.0000.0000.000
11A682PRO 0-0.0060.01610.015-0.114-0.1140.0000.0000.0000.000
12A683GLY 00.0630.06211.5480.3550.3550.0000.0000.0000.000
13A684VAL 0-0.031-0.0059.9270.3460.3460.0000.0000.0000.000
14A685VAL 0-0.0430.0026.745-0.564-0.5640.0000.0000.0000.000
15A686CYS 0-0.017-0.0077.3110.7960.7960.0000.0000.0000.000
16A687ALA 00.007-0.0076.142-0.547-0.5470.0000.0000.0000.000
17A688GLY 00.0300.0257.512-0.574-0.5740.0000.0000.0000.000
18A689HIS 10.7790.9089.2690.6730.6730.0000.0000.0000.000
19A690ASP -1-0.679-0.78611.236-0.029-0.0290.0000.0000.0000.000
20A691ASN 0-0.011-0.02412.342-0.031-0.0310.0000.0000.0000.000
21A692ASN 00.0680.07215.8800.0760.0760.0000.0000.0000.000
22A693GLN 0-0.0310.02616.8680.0300.0300.0000.0000.0000.000
23A694PRO 0-0.040-0.01317.1960.0260.0260.0000.0000.0000.000
24A695ASP -1-0.763-0.83313.5170.0150.0150.0000.0000.0000.000
25A696SER 00.012-0.00813.0290.0630.0630.0000.0000.0000.000
26A697PHE 00.0300.0117.544-0.209-0.2090.0000.0000.0000.000
27A698ALA 00.0180.0078.338-0.448-0.4480.0000.0000.0000.000
28A699ALA 00.0150.0198.827-0.601-0.6010.0000.0000.0000.000
29A700LEU 0-0.032-0.0157.795-0.138-0.1380.0000.0000.0000.000
30A701LEU 0-0.019-0.0022.934-0.848-0.2840.143-0.103-0.604-0.001
31A702SER 0-0.0050.0014.038-3.130-2.9730.000-0.037-0.1200.000
32A703SER 00.0430.0166.004-0.322-0.3220.0000.0000.0000.000
33A704LEU 0-0.0140.0032.787-5.215-0.9772.474-1.488-5.2240.011
34A705ASN 00.0010.0191.736-32.529-33.11917.515-8.042-8.883-0.063
35A706GLU -1-0.693-0.7853.055-0.370-1.1520.1371.176-0.5310.001
36A707LEU 0-0.036-0.0112.305-1.956-0.0621.650-0.677-2.8670.001
37A708GLY 00.0330.0072.715-1.5160.4500.637-0.930-1.674-0.004
38A709GLU -1-0.711-0.8273.2010.7430.8260.1280.391-0.6010.001
39A710ARG 10.7680.8716.5332.0032.0030.0000.0000.0000.000
40A711GLN 00.016-0.0182.362-2.2330.1142.751-1.581-3.5180.001
41A712LEU 00.0040.0266.2650.5400.5400.0000.0000.0000.000
42A713VAL 00.0010.0008.5550.1720.1720.0000.0000.0000.000
43A714HIS 10.8290.9069.370-0.389-0.3890.0000.0000.0000.000
44A715VAL 00.0210.0147.6460.1140.1140.0000.0000.0000.000
45A716VAL 0-0.001-0.00610.106-0.090-0.0900.0000.0000.0000.000
46A717LYS 10.8240.92312.2650.1480.1480.0000.0000.0000.000
47A718TRP 0-0.0100.01211.7980.0360.0360.0000.0000.0000.000
48A719ALA 00.0450.01612.454-0.003-0.0030.0000.0000.0000.000
49A720LYS 10.8510.92413.5230.5110.5110.0000.0000.0000.000
50A721ALA 0-0.0160.01616.6760.0050.0050.0000.0000.0000.000
51A722LEU 0-0.0040.02615.5130.0800.0800.0000.0000.0000.000
52A723PRO 00.0000.00518.903-0.099-0.0990.0000.0000.0000.000
53A724GLY 00.0720.04520.896-0.012-0.0120.0000.0000.0000.000
54A725PHE 00.0000.01212.125-0.074-0.0740.0000.0000.0000.000
55A726ARG 10.8330.90417.7070.0980.0980.0000.0000.0000.000
56A727ASN 00.0160.02319.8980.0190.0190.0000.0000.0000.000
57A728LEU 00.0050.01914.334-0.018-0.0180.0000.0000.0000.000
58A729HIS 10.8280.92216.5200.4550.4550.0000.0000.0000.000
59A730VAL 00.0100.00715.349-0.084-0.0840.0000.0000.0000.000
60A731ASP -1-0.668-0.79912.670-0.596-0.5960.0000.0000.0000.000
61A732ASP -1-0.733-0.82811.220-0.855-0.8550.0000.0000.0000.000
62A733GLN 0-0.0020.00111.060-0.136-0.1360.0000.0000.0000.000
63A734MET 00.0030.0238.178-0.117-0.1170.0000.0000.0000.000
64A735ALA 00.0100.0066.887-0.473-0.4730.0000.0000.0000.000
65A736VAL 0-0.0030.0076.295-0.857-0.8570.0000.0000.0000.000
66A737ILE 0-0.0010.0207.030-0.486-0.4860.0000.0000.0000.000
67A738GLN 00.0120.0003.031-1.471-0.9030.039-0.087-0.5200.000
68A739TYR 00.003-0.0122.405-8.079-7.3102.445-1.239-1.976-0.017
69A740SER 0-0.023-0.0174.238-1.545-1.3520.000-0.015-0.1780.000
70A741TRP 00.0190.0132.934-4.5851.1565.164-1.789-9.1160.000
71A742MET 0-0.0080.0072.237-1.4062.5025.816-2.400-7.3230.007
72A743GLY 00.0290.0053.2675.0525.2690.0670.107-0.3910.000
73A744LEU 0-0.030-0.0196.2281.7241.7240.0000.0000.0000.000
74A745MET 0-0.0640.0052.391-4.692-0.9857.685-2.652-8.7400.025
75A746VAL 00.0150.0062.7362.0715.4452.347-1.751-3.9700.009
76A747PHE 00.0120.0053.515-0.467-0.2910.0540.064-0.2950.002
77A748ALA 00.0230.0064.798-0.740-0.725-0.001-0.008-0.0070.000
78A749MET 0-0.0210.0182.524-6.748-2.9511.822-1.784-3.8350.015
79A750GLY 00.0650.0324.590-2.379-2.2050.000-0.027-0.1470.000
80A751TRP 0-0.008-0.0087.276-0.945-0.9450.0000.0000.0000.000
81A752ARG 10.8220.9122.868-16.335-14.4160.460-0.877-1.5020.009
82A753SER 0-0.016-0.0217.214-0.772-0.7720.0000.0000.0000.000
83A754PHE 0-0.0210.0289.716-0.669-0.6690.0000.0000.0000.000
84A755THR 0-0.007-0.01212.013-0.339-0.3390.0000.0000.0000.000
85A756ASN 0-0.0030.03311.067-0.102-0.1020.0000.0000.0000.000
86A757VAL 00.0260.02811.199-0.283-0.2830.0000.0000.0000.000
87A758ASN 00.0070.01513.984-0.068-0.0680.0000.0000.0000.000
88A759SER 00.012-0.00512.245-0.062-0.0620.0000.0000.0000.000
89A760ARG 10.8130.91413.321-1.095-1.0950.0000.0000.0000.000
90A761MET 0-0.068-0.00911.482-0.233-0.2330.0000.0000.0000.000
91A762LEU 00.0000.0066.4570.1710.1710.0000.0000.0000.000
92A763TYR 00.024-0.0156.868-0.543-0.5430.0000.0000.0000.000
93A764PHE 0-0.002-0.0082.711-3.8490.9273.029-2.146-5.6590.018
94A765ALA 00.0500.0313.2931.5372.1480.1210.121-0.853-0.001
95A766PRO 00.0320.0216.054-0.384-0.3840.0000.0000.0000.000
96A767ASP -1-0.709-0.8139.1220.2800.2800.0000.0000.0000.000
97A768LEU 0-0.022-0.0095.061-0.650-0.6500.0000.0000.0000.000
98A769VAL 00.0240.0206.9521.0291.0290.0000.0000.0000.000
99A770PHE 00.021-0.0077.635-0.494-0.4940.0000.0000.0000.000
100A771ASN 00.0460.02510.3340.1730.1730.0000.0000.0000.000
101A772GLU -1-0.692-0.79913.1111.1471.1470.0000.0000.0000.000
102A773TYR 0-0.047-0.02414.425-0.084-0.0840.0000.0000.0000.000
103A774ARG 10.8090.89211.285-0.902-0.9020.0000.0000.0000.000
104A775MET 0-0.0340.0079.497-0.180-0.1800.0000.0000.0000.000
105A776HIS 10.8360.92410.718-0.296-0.2960.0000.0000.0000.000
106A777LYS 10.8030.91811.7630.1020.1020.0000.0000.0000.000
107A778SER 00.026-0.0126.452-0.404-0.4040.0000.0000.0000.000
108A779ARG 10.7840.8887.2260.7830.7830.0000.0000.0000.000
109A780MET 00.0590.0773.142-2.047-1.0240.093-0.335-0.7810.003
110A781TYR 00.000-0.0158.4350.6410.6410.0000.0000.0000.000
111A782SER 0-0.007-0.00611.0760.2400.2400.0000.0000.0000.000
112A783GLN 00.0740.0166.1640.2260.2260.0000.0000.0000.000
113A784CYS 0-0.030-0.0196.9390.8040.8040.0000.0000.0000.000
114A785VAL 00.0400.0257.8500.1530.1530.0000.0000.0000.000
115A786ARG 10.7410.8679.018-0.972-0.9720.0000.0000.0000.000
116A787MET 00.0070.0073.393-0.7980.6770.513-0.731-1.2560.007
117A788ARG 10.8320.9197.512-1.450-1.4500.0000.0000.0000.000
118A789HIS 10.8160.91510.382-1.587-1.5870.0000.0000.0000.000
119A790LEU 0-0.022-0.0117.938-0.161-0.1610.0000.0000.0000.000
120A791SER 00.043-0.0069.1700.0210.0210.0000.0000.0000.000
121A792GLN 0-0.031-0.00310.719-0.421-0.4210.0000.0000.0000.000
122A793GLU -1-0.712-0.79513.8130.9300.9300.0000.0000.0000.000
123A794PHE 00.0120.0119.216-0.249-0.2490.0000.0000.0000.000
124A795GLY 00.0230.01614.777-0.149-0.1490.0000.0000.0000.000
125A796TRP 0-0.035-0.02617.058-0.121-0.1210.0000.0000.0000.000
126A797LEU 0-0.0010.00517.156-0.131-0.1310.0000.0000.0000.000
127A798GLN 00.0160.03419.810-0.089-0.0890.0000.0000.0000.000
128A799ILE 0-0.0300.01315.474-0.074-0.0740.0000.0000.0000.000
129A800THR 00.0280.01017.9130.1260.1260.0000.0000.0000.000
130A801PRO 00.0140.00016.2320.0840.0840.0000.0000.0000.000
131A802GLN 00.0160.02516.5470.0860.0860.0000.0000.0000.000
132A803GLU -1-0.706-0.80118.4230.8880.8880.0000.0000.0000.000
133A804PHE 00.0010.0029.158-0.066-0.0660.0000.0000.0000.000
134A805LEU 0-0.0020.01013.5190.0660.0660.0000.0000.0000.000
135A806CYS 00.0330.02514.875-0.110-0.1100.0000.0000.0000.000
136A807MET 0-0.0510.01414.451-0.143-0.1430.0000.0000.0000.000
137A808LYS 10.7890.8778.254-2.448-2.4480.0000.0000.0000.000
138A809ALA 00.0030.00112.290-0.208-0.2080.0000.0000.0000.000
139A810LEU 00.013-0.00214.985-0.239-0.2390.0000.0000.0000.000
140A811LEU 0-0.0050.0159.247-0.239-0.2390.0000.0000.0000.000
141A812LEU 0-0.0010.03610.026-0.505-0.5050.0000.0000.0000.000
142A813PHE 00.0010.00711.316-0.432-0.4320.0000.0000.0000.000
143A814SER 00.0190.00012.0540.2140.2140.0000.0000.0000.000
144A815ILE 0-0.0210.0076.2750.0240.0240.0000.0000.0000.000
145A816ILE 00.0200.0369.845-0.226-0.2260.0000.0000.0000.000
146A817PRO 00.0240.01810.7110.0190.0190.0000.0000.0000.000
147A818VAL 00.0110.02212.4380.1230.1230.0000.0000.0000.000
148A819ASP -1-0.693-0.77415.124-0.452-0.4520.0000.0000.0000.000
149A820GLY 00.0540.06215.6530.0690.0690.0000.0000.0000.000
150A821LEU 0-0.026-0.00611.465-0.028-0.0280.0000.0000.0000.000
151A822LYS 10.7940.90115.2210.6120.6120.0000.0000.0000.000
152A823ASN 0-0.021-0.01517.4460.0880.0880.0000.0000.0000.000
153A824GLN 00.0050.00616.121-0.076-0.0760.0000.0000.0000.000
154A825LYS 10.8450.91718.9780.1900.1900.0000.0000.0000.000
155A826PHE 00.0210.01420.1300.0280.0280.0000.0000.0000.000
156A827PHE 00.0520.03012.8790.0320.0320.0000.0000.0000.000
157A828ASP -1-0.691-0.78517.930-0.319-0.3190.0000.0000.0000.000
158A829GLU -1-0.690-0.77320.421-0.001-0.0010.0000.0000.0000.000
159A830LEU 0-0.0170.01517.1720.0460.0460.0000.0000.0000.000
160A831ARG 10.7840.85916.0460.2130.2130.0000.0000.0000.000
161A832MET 0-0.084-0.01119.1580.0840.0840.0000.0000.0000.000
162A833ASN 00.0090.00922.8320.0380.0380.0000.0000.0000.000
163A834TYR 00.017-0.01619.0920.1000.1000.0000.0000.0000.000
164A835ILE 0-0.034-0.00420.5130.0960.0960.0000.0000.0000.000
165A836LYS 10.8400.93422.732-0.089-0.0890.0000.0000.0000.000
166A837GLU -1-0.673-0.79422.5510.3190.3190.0000.0000.0000.000
167A838LEU 00.0540.01618.8870.0550.0550.0000.0000.0000.000
168A839ASP -1-0.690-0.80822.5610.3110.3110.0000.0000.0000.000
169A840ARG 10.7760.90526.145-0.239-0.2390.0000.0000.0000.000
170A841ILE 00.0100.01920.6860.0060.0060.0000.0000.0000.000
171A842ILE 0-0.036-0.00122.7000.0230.0230.0000.0000.0000.000
172A843ALA 00.0190.00825.795-0.005-0.0050.0000.0000.0000.000
173A844CYS 0-0.0230.02127.015-0.025-0.0250.0000.0000.0000.000
174A845LYS 10.8240.92328.540-0.431-0.4310.0000.0000.0000.000
175A846ARG 10.7730.88025.379-0.562-0.5620.0000.0000.0000.000
176A847LYS 10.8370.94531.974-0.249-0.2490.0000.0000.0000.000
177A848ASN 00.0090.00234.271-0.036-0.0360.0000.0000.0000.000
178A849PRO 00.0490.02133.2400.0240.0240.0000.0000.0000.000
179A850THR 0-0.018-0.01132.1900.0060.0060.0000.0000.0000.000
180A851SER 0-0.0090.00730.6180.0320.0320.0000.0000.0000.000
181A852CYS 0-0.0110.00328.4390.0460.0460.0000.0000.0000.000
182A853SER 00.0120.00627.3310.0230.0230.0000.0000.0000.000
183A854ARG 10.7810.89926.530-0.425-0.4250.0000.0000.0000.000
184A855ARG 10.7530.85020.963-0.828-0.8280.0000.0000.0000.000
185A856PHE 00.0420.01722.7980.0650.0650.0000.0000.0000.000
186A857TYR 0-0.055-0.00922.344-0.004-0.0040.0000.0000.0000.000
187A858GLN 00.0370.02220.7700.0410.0410.0000.0000.0000.000
188A859LEU 00.0340.00718.2460.1010.1010.0000.0000.0000.000
189A860THR 00.0430.00217.2290.0550.0550.0000.0000.0000.000
190A861LYS 10.7620.89917.665-0.444-0.4440.0000.0000.0000.000
191A862LEU 00.0210.02313.6730.0100.0100.0000.0000.0000.000
192A863LEU 00.0240.03212.9630.1780.1780.0000.0000.0000.000
193A864ASP -1-0.718-0.82312.7980.2100.2100.0000.0000.0000.000
194A865SER 0-0.072-0.04313.072-0.006-0.0060.0000.0000.0000.000
195A866VAL 00.0440.0247.3430.1990.1990.0000.0000.0000.000
196A867GLN 00.013-0.0038.667-0.358-0.3580.0000.0000.0000.000
197A868PRO 0-0.017-0.00810.717-0.314-0.3140.0000.0000.0000.000
198A869ILE 0-0.0040.0145.503-0.067-0.0670.0000.0000.0000.000
199A870ALA 00.0490.0136.2840.3150.3150.0000.0000.0000.000
200A871ARG 10.7980.9177.080-0.034-0.0340.0000.0000.0000.000
201A872GLU -1-0.710-0.7959.1930.6140.6140.0000.0000.0000.000
202A873LEU 00.0240.0042.783-2.016-0.3920.330-0.538-1.4160.004
203A874HIS 00.0310.0253.103-9.566-6.6980.288-1.048-2.107-0.009
204A875GLN 00.0060.0156.437-0.167-0.1670.0000.0000.0000.000
205A876PHE 0-0.009-0.0043.027-0.763-0.0110.118-0.119-0.7510.001
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