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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: YQJ72

Calculation Name: 2AXA-A-MD59-10500ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: FHM

PDB ID: 2AXA

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 Other
Protonation Other
Complement SWISS Model
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge FHM=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12860758.274952
FMO2-HF: Nuclear repulsion 12621007.334081
FMO2-HF: Total energy -239750.940871
FMO2-MP2: Total energy -240390.765116


3D Structure
Snapshot
 
Ligand structure

FHM

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.
-127.258-80.81284.246-39.585-91.111-0.060


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


Summations of interaction energy for fragment #2032(B:2703:FHM )
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.
-127.258-80.81284.246-39.585-91.1110.06
Interaction energy analysis for fragmet #2032(B:2703:FHM )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / 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 00.0500.00126.751-0.012-0.0120.0000.0000.0000.000
2A673PHE 0-0.041-0.02220.0970.0510.0510.0000.0000.0000.000
3A674LEU 0-0.004-0.00820.6670.0850.0850.0000.0000.0000.000
4A675ASN 00.0770.05821.1090.1330.1330.0000.0000.0000.000
5A676VAL 00.0050.01720.6990.0250.0250.0000.0000.0000.000
6A677LEU 0-0.0010.00417.1350.0630.0630.0000.0000.0000.000
7A678GLU -1-0.669-0.77716.7341.2691.2690.0000.0000.0000.000
8A679ALA 00.0030.03617.9790.0710.0710.0000.0000.0000.000
9A680ILE 00.0070.01215.893-0.023-0.0230.0000.0000.0000.000
10A681GLU -1-0.720-0.78310.8503.0993.0990.0000.0000.0000.000
11A682PRO 00.0050.0249.873-0.187-0.1870.0000.0000.0000.000
12A683GLY 00.0420.04211.7000.3470.3470.0000.0000.0000.000
13A684VAL 0-0.039-0.0049.9970.4570.4570.0000.0000.0000.000
14A685VAL 0-0.0310.0116.782-0.559-0.5590.0000.0000.0000.000
15A686CYS 0-0.022-0.0137.2830.9880.9880.0000.0000.0000.000
16A687ALA 00.005-0.0076.330-0.567-0.5670.0000.0000.0000.000
17A688GLY 00.0290.0297.698-0.642-0.6420.0000.0000.0000.000
18A689HIS 10.8040.9019.4161.0541.0540.0000.0000.0000.000
19A690ASP -1-0.668-0.78111.401-0.237-0.2370.0000.0000.0000.000
20A691ASN 0-0.069-0.06112.239-0.063-0.0630.0000.0000.0000.000
21A692ASN 00.0670.04615.8890.1840.1840.0000.0000.0000.000
22A693GLN 00.0120.05116.5890.1170.1170.0000.0000.0000.000
23A694PRO 00.0280.03017.3190.0510.0510.0000.0000.0000.000
24A695ASP -1-0.750-0.82313.213-0.314-0.3140.0000.0000.0000.000
25A696SER 0-0.017-0.01912.6590.0110.0110.0000.0000.0000.000
26A697PHE 00.0320.0107.352-0.211-0.2110.0000.0000.0000.000
27A698ALA 00.0540.0278.199-0.645-0.6450.0000.0000.0000.000
28A699ALA 00.0080.0248.931-0.796-0.7960.0000.0000.0000.000
29A700LEU 0-0.049-0.0227.425-0.212-0.2120.0000.0000.0000.000
30A701LEU 00.005-0.0022.738-1.172-0.6060.441-0.132-0.876-0.001
31A702SER 00.0060.0094.027-3.793-3.6360.000-0.043-0.1140.000
32A703SER 00.0300.0166.182-0.114-0.1140.0000.0000.0000.000
33A704LEU 0-0.023-0.0012.861-4.635-0.3521.620-1.333-4.5690.010
34A705ASN 00.0010.0051.624-33.957-37.91223.596-10.810-8.831-0.077
35A706GLU -1-0.708-0.7862.991-0.513-1.3720.1341.248-0.5230.001
36A707LEU 0-0.003-0.0072.488-1.6840.3550.808-0.522-2.3260.001
37A708GLY 00.0310.0022.656-1.2600.6800.778-0.983-1.735-0.004
38A709GLU -1-0.747-0.8453.113-0.399-0.5510.1660.591-0.6050.001
39A710ARG 10.7530.8506.4932.4532.4530.0000.0000.0000.000
40A711GLN 0-0.010-0.0192.390-1.3160.9892.125-1.374-3.0570.000
41A712LEU 0-0.0010.0215.7280.7470.7470.0000.0000.0000.000
42A713VAL 00.0130.0117.9360.3720.3720.0000.0000.0000.000
43A714HIS 10.8030.8959.404-0.514-0.5140.0000.0000.0000.000
44A715VAL 00.0040.0067.5650.1800.1800.0000.0000.0000.000
45A716VAL 00.0210.0059.7760.0260.0260.0000.0000.0000.000
46A717LYS 10.8280.91311.8320.0670.0670.0000.0000.0000.000
47A718TRP 0-0.023-0.01511.0950.0790.0790.0000.0000.0000.000
48A719ALA 00.0310.00912.174-0.026-0.0260.0000.0000.0000.000
49A720LYS 10.8260.91814.245-0.103-0.1030.0000.0000.0000.000
50A721ALA 0-0.0260.01616.997-0.065-0.0650.0000.0000.0000.000
51A722LEU 00.0170.03615.1170.0150.0150.0000.0000.0000.000
52A723PRO 00.0120.00918.701-0.099-0.0990.0000.0000.0000.000
53A724GLY 00.0610.03821.4940.0430.0430.0000.0000.0000.000
54A725PHE 00.0290.01513.811-0.044-0.0440.0000.0000.0000.000
55A726ARG 10.8170.90019.163-0.251-0.2510.0000.0000.0000.000
56A727ASN 0-0.0170.00821.349-0.033-0.0330.0000.0000.0000.000
57A728LEU 00.0110.02016.243-0.025-0.0250.0000.0000.0000.000
58A729HIS 10.8360.93319.2780.0050.0050.0000.0000.0000.000
59A730VAL 00.0100.01517.8860.0210.0210.0000.0000.0000.000
60A731ASP -1-0.688-0.80815.670-0.204-0.2040.0000.0000.0000.000
61A732ASP -1-0.722-0.82214.2020.0600.0600.0000.0000.0000.000
62A733GLN 0-0.014-0.00313.4660.1030.1030.0000.0000.0000.000
63A734MET 00.0040.04010.8200.0620.0620.0000.0000.0000.000
64A735ALA 00.0050.0059.7030.0250.0250.0000.0000.0000.000
65A736VAL 00.0020.0058.7600.1270.1270.0000.0000.0000.000
66A737ILE 00.0120.0108.0740.2090.2090.0000.0000.0000.000
67A738GLN 00.0160.0145.306-0.014-0.0140.0000.0000.0000.000
68A739TYR 0-0.001-0.0264.0150.7320.8720.000-0.014-0.1250.000
69A740SER 00.008-0.0016.1580.2150.2150.0000.0000.0000.000
70A741TRP 00.0010.0042.665-5.929-0.7263.427-1.717-6.913-0.003
71A742MET 0-0.0180.0042.432-6.114-1.3455.304-2.243-7.8290.008
72A743GLY 00.0230.0073.2783.0883.1450.0660.191-0.3140.000
73A744LEU 0-0.026-0.0116.0701.0501.0500.0000.0000.0000.000
74A745MET 0-0.0590.0282.285-5.014-1.8436.695-2.197-7.6700.022
75A746VAL 00.0280.0072.6351.4694.7012.624-1.818-4.0390.011
76A747PHE 00.003-0.0113.217-0.378-0.7610.1320.586-0.3350.002
77A748ALA 00.0090.0054.876-0.892-0.886-0.001-0.0070.0020.000
78A749MET 0-0.0310.0142.439-6.780-3.4892.689-1.818-4.1630.016
79A750GLY 00.0580.0304.535-2.422-2.2570.000-0.029-0.1360.000
80A751TRP 00.0260.0207.496-0.900-0.9000.0000.0000.0000.000
81A752ARG 10.8010.9032.677-18.181-16.3331.099-1.003-1.9440.012
82A753SER 0-0.009-0.0187.028-0.899-0.8990.0000.0000.0000.000
83A754PHE 0-0.0520.0109.740-0.665-0.6650.0000.0000.0000.000
84A755THR 00.0580.00511.798-0.355-0.3550.0000.0000.0000.000
85A756ASN 0-0.0100.02210.054-0.846-0.8460.0000.0000.0000.000
86A757VAL 00.0230.02311.439-0.335-0.3350.0000.0000.0000.000
87A758ASN 00.0670.05914.279-0.035-0.0350.0000.0000.0000.000
88A759SER 00.0130.00011.859-0.028-0.0280.0000.0000.0000.000
89A760ARG 10.7400.88412.928-1.216-1.2160.0000.0000.0000.000
90A761MET 0-0.054-0.01011.454-0.343-0.3430.0000.0000.0000.000
91A762LEU 00.0030.0115.5220.1730.1730.0000.0000.0000.000
92A763TYR 00.024-0.0107.029-0.832-0.8320.0000.0000.0000.000
93A764PHE 00.0120.0012.663-3.6061.0914.096-2.409-6.3840.017
94A765ALA 00.0380.0263.2772.0082.7480.1400.010-0.889-0.001
95A766PRO 00.0010.0116.021-0.492-0.4920.0000.0000.0000.000
96A767ASP -1-0.747-0.8309.1390.0200.0200.0000.0000.0000.000
97A768LEU 0-0.0070.0034.954-0.699-0.6990.0000.0000.0000.000
98A769VAL 00.0110.0136.8981.1521.1520.0000.0000.0000.000
99A770PHE 00.020-0.0057.079-0.543-0.5430.0000.0000.0000.000
100A771ASN 00.0170.01810.2240.2680.2680.0000.0000.0000.000
101A772GLU -1-0.661-0.80312.5251.1371.1370.0000.0000.0000.000
102A773TYR 0-0.034-0.00414.461-0.111-0.1110.0000.0000.0000.000
103A774ARG 10.8270.90611.162-0.693-0.6930.0000.0000.0000.000
104A775MET 0-0.0220.0109.421-0.239-0.2390.0000.0000.0000.000
105A776HIS 10.8390.92910.933-0.172-0.1720.0000.0000.0000.000
106A777LYS 10.7910.91612.2040.5300.5300.0000.0000.0000.000
107A778SER 00.0400.0036.537-0.245-0.2450.0000.0000.0000.000
108A779ARG 10.7900.8927.2881.4431.4430.0000.0000.0000.000
109A780MET 00.0280.0342.632-3.154-1.5920.745-0.676-1.6310.011
110A781TYR 0-0.023-0.0078.2150.7790.7790.0000.0000.0000.000
111A782SER 00.013-0.00510.8990.2070.2070.0000.0000.0000.000
112A783GLN 00.0700.0316.2500.1980.1980.0000.0000.0000.000
113A784CYS 0-0.019-0.0146.9460.7980.7980.0000.0000.0000.000
114A785VAL 00.0210.0127.8700.2060.2060.0000.0000.0000.000
115A786ARG 10.7860.8888.994-1.664-1.6640.0000.0000.0000.000
116A787MET 0-0.0130.0063.369-0.8890.7710.527-0.810-1.3770.008
117A788ARG 10.8430.8987.432-1.754-1.7540.0000.0000.0000.000
118A789HIS 10.7940.90810.202-2.015-2.0150.0000.0000.0000.000
119A790LEU 0-0.005-0.0057.447-0.134-0.1340.0000.0000.0000.000
120A791SER 00.010-0.0239.1520.0430.0430.0000.0000.0000.000
121A792GLN 00.0150.01310.799-0.458-0.4580.0000.0000.0000.000
122A793GLU -1-0.699-0.79114.0071.4481.4480.0000.0000.0000.000
123A794PHE 00.0080.0109.712-0.228-0.2280.0000.0000.0000.000
124A795GLY 00.0260.03415.101-0.160-0.1600.0000.0000.0000.000
125A796TRP 0-0.040-0.01617.245-0.121-0.1210.0000.0000.0000.000
126A797LEU 0-0.0200.00017.157-0.145-0.1450.0000.0000.0000.000
127A798GLN 00.0010.02520.088-0.071-0.0710.0000.0000.0000.000
128A799ILE 0-0.0260.01115.474-0.074-0.0740.0000.0000.0000.000
129A800THR 00.0350.03018.1440.1030.1030.0000.0000.0000.000
130A801PRO 00.0480.01716.1120.1640.1640.0000.0000.0000.000
131A802GLN 00.0200.02416.4520.1410.1410.0000.0000.0000.000
132A803GLU -1-0.697-0.82718.3861.3211.3210.0000.0000.0000.000
133A804PHE 00.0020.0029.0480.0910.0910.0000.0000.0000.000
134A805LEU 0-0.017-0.00113.6330.1520.1520.0000.0000.0000.000
135A806CYS 0-0.0230.01814.957-0.035-0.0350.0000.0000.0000.000
136A807MET 0-0.0030.01014.098-0.067-0.0670.0000.0000.0000.000
137A808LYS 10.7920.8858.465-3.096-3.0960.0000.0000.0000.000
138A809ALA 00.0040.00012.240-0.049-0.0490.0000.0000.0000.000
139A810LEU 00.0290.01114.901-0.133-0.1330.0000.0000.0000.000
140A811LEU 0-0.0190.0168.898-0.114-0.1140.0000.0000.0000.000
141A812LEU 00.0050.02610.251-0.099-0.0990.0000.0000.0000.000
142A813PHE 0-0.0090.00611.634-0.211-0.2110.0000.0000.0000.000
143A814SER 00.004-0.00712.813-0.074-0.0740.0000.0000.0000.000
144A815ILE 0-0.043-0.0108.2620.0410.0410.0000.0000.0000.000
145A816ILE 00.0220.02612.200-0.044-0.0440.0000.0000.0000.000
146A817PRO 00.0340.03013.235-0.003-0.0030.0000.0000.0000.000
147A818VAL 00.0570.03214.9560.0390.0390.0000.0000.0000.000
148A819ASP -1-0.735-0.78917.906-0.139-0.1390.0000.0000.0000.000
149A820GLY 00.0480.05618.501-0.016-0.0160.0000.0000.0000.000
150A821LEU 0-0.044-0.01414.341-0.052-0.0520.0000.0000.0000.000
151A822LYS 10.8110.89818.1270.1680.1680.0000.0000.0000.000
152A823ASN 0-0.040-0.00720.286-0.032-0.0320.0000.0000.0000.000
153A824GLN 00.0690.03518.7200.0070.0070.0000.0000.0000.000
154A825LYS 10.8530.91521.581-0.112-0.1120.0000.0000.0000.000
155A826PHE 00.006-0.00122.3560.0320.0320.0000.0000.0000.000
156A827PHE 00.0390.02715.0120.0370.0370.0000.0000.0000.000
157A828ASP -1-0.764-0.84520.1600.4290.4290.0000.0000.0000.000
158A829GLU -1-0.709-0.77722.6090.4330.4330.0000.0000.0000.000
159A830LEU 0-0.0200.01718.6670.0360.0360.0000.0000.0000.000
160A831ARG 10.8260.88417.172-0.836-0.8360.0000.0000.0000.000
161A832MET 0-0.0310.01420.3940.0510.0510.0000.0000.0000.000
162A833ASN 00.0170.01023.7660.0170.0170.0000.0000.0000.000
163A834TYR 00.023-0.00918.8860.0560.0560.0000.0000.0000.000
164A835ILE 0-0.0040.00521.1900.0840.0840.0000.0000.0000.000
165A836LYS 10.7680.87922.822-0.623-0.6230.0000.0000.0000.000
166A837GLU -1-0.690-0.77622.5700.7000.7000.0000.0000.0000.000
167A838LEU 00.0360.00919.1910.0310.0310.0000.0000.0000.000
168A839ASP -1-0.713-0.80522.6800.7340.7340.0000.0000.0000.000
169A840ARG 10.8060.91026.221-0.626-0.6260.0000.0000.0000.000
170A841ILE 00.0120.01620.861-0.021-0.0210.0000.0000.0000.000
171A842ILE 0-0.0170.01122.6520.0070.0070.0000.0000.0000.000
172A843ALA 00.0280.00425.829-0.026-0.0260.0000.0000.0000.000
173A844CYS 0-0.0720.00726.939-0.053-0.0530.0000.0000.0000.000
174A845LYS 10.8500.91325.391-0.865-0.8650.0000.0000.0000.000
175A846ARG 10.7970.89224.201-0.985-0.9850.0000.0000.0000.000
176A847LYS 10.8700.94530.985-0.503-0.5030.0000.0000.0000.000
177A848ASN 0-0.0240.00433.538-0.024-0.0240.0000.0000.0000.000
178A849PRO 00.0060.03133.8370.0060.0060.0000.0000.0000.000
179A850THR 00.0450.00432.4970.0210.0210.0000.0000.0000.000
180A851SER 00.0290.01530.4890.0470.0470.0000.0000.0000.000
181A852CYS 0-0.0050.00928.2520.0590.0590.0000.0000.0000.000
182A853SER 00.003-0.00327.1210.0500.0500.0000.0000.0000.000
183A854ARG 10.8170.91326.611-0.709-0.7090.0000.0000.0000.000
184A855ARG 10.7580.86921.061-1.212-1.2120.0000.0000.0000.000
185A856PHE 00.0580.02422.6150.1040.1040.0000.0000.0000.000
186A857TYR 0-0.052-0.00422.1790.0510.0510.0000.0000.0000.000
187A858GLN 00.0150.00121.0030.0780.0780.0000.0000.0000.000
188A859LEU 00.0380.01318.0350.1340.1340.0000.0000.0000.000
189A860THR 00.012-0.00717.1590.1210.1210.0000.0000.0000.000
190A861LYS 10.7690.89917.749-0.884-0.8840.0000.0000.0000.000
191A862LEU 00.0550.04613.5560.0530.0530.0000.0000.0000.000
192A863LEU 00.0280.03413.0390.2660.2660.0000.0000.0000.000
193A864ASP -1-0.686-0.82112.9461.2881.2880.0000.0000.0000.000
194A865SER 0-0.107-0.03712.8410.0150.0150.0000.0000.0000.000
195A866VAL 00.0540.0287.3020.1450.1450.0000.0000.0000.000
196A867GLN 00.0250.0258.8990.2740.2740.0000.0000.0000.000
197A868PRO 0-0.020-0.00210.709-0.056-0.0560.0000.0000.0000.000
198A869ILE 00.0360.0195.686-0.197-0.1970.0000.0000.0000.000
199A870ALA 00.0320.0076.2880.3020.3020.0000.0000.0000.000
200A871ARG 10.8440.9387.325-0.533-0.5330.0000.0000.0000.000
201A872GLU -1-0.780-0.8469.1790.8290.8290.0000.0000.0000.000
202A873LEU 0-0.004-0.0082.774-2.234-0.6990.312-0.487-1.3600.004
203A874HIS 00.0080.0133.591-2.823-1.2220.103-0.420-1.2840.002
204A875GLN 00.0380.0466.151-1.813-1.8130.0000.0000.0000.000
205A876PHE 0-0.020-0.0023.020-1.150-0.4780.069-0.106-0.6360.001
206A877THR 00.009-0.0232.139-6.550-6.0406.885-2.296-5.099-0.012
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