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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: 598QZ

Calculation Name: 2AXA-A-MD59-10600ps

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 -12832529.228544
FMO2-HF: Nuclear repulsion 12592778.036195
FMO2-HF: Total energy -239751.192349
FMO2-MP2: Total energy -240390.891473


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.
-122.860-73.33780.516-37.335-92.703-0.049


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.
-122.86-73.33780.516-37.335-92.7030.049
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 : 0.047 / q_NPA : -0.033
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 00.0550.01326.778-0.014-0.0140.0000.0000.0000.000
2A673PHE 0-0.034-0.02120.0550.0580.0580.0000.0000.0000.000
3A674LEU 0-0.022-0.01220.4560.0920.0920.0000.0000.0000.000
4A675ASN 00.0640.05321.0720.1310.1310.0000.0000.0000.000
5A676VAL 00.0000.03020.5600.0140.0140.0000.0000.0000.000
6A677LEU 0-0.0100.00016.9370.0670.0670.0000.0000.0000.000
7A678GLU -1-0.707-0.78516.5881.2921.2920.0000.0000.0000.000
8A679ALA 00.0400.04217.8950.0660.0660.0000.0000.0000.000
9A680ILE 0-0.0130.01015.889-0.027-0.0270.0000.0000.0000.000
10A681GLU -1-0.672-0.77010.6413.2873.2870.0000.0000.0000.000
11A682PRO 0-0.0230.0139.745-0.207-0.2070.0000.0000.0000.000
12A683GLY 00.0180.03911.5990.3140.3140.0000.0000.0000.000
13A684VAL 0-0.0230.0029.9660.5060.5060.0000.0000.0000.000
14A685VAL 0-0.0210.0056.744-0.524-0.5240.0000.0000.0000.000
15A686CYS 0-0.019-0.0077.1020.9160.9160.0000.0000.0000.000
16A687ALA 00.006-0.0066.226-0.562-0.5620.0000.0000.0000.000
17A688GLY 00.0480.0417.486-0.744-0.7440.0000.0000.0000.000
18A689HIS 10.8180.9279.4181.5391.5390.0000.0000.0000.000
19A690ASP -1-0.712-0.79911.328-0.377-0.3770.0000.0000.0000.000
20A691ASN 0-0.007-0.02212.251-0.191-0.1910.0000.0000.0000.000
21A692ASN 00.0140.04215.9020.1710.1710.0000.0000.0000.000
22A693GLN 0-0.0020.03816.6960.1240.1240.0000.0000.0000.000
23A694PRO 00.0240.02117.004-0.010-0.0100.0000.0000.0000.000
24A695ASP -1-0.714-0.79713.155-0.629-0.6290.0000.0000.0000.000
25A696SER 0-0.007-0.01012.7360.0170.0170.0000.0000.0000.000
26A697PHE 00.0310.0057.457-0.316-0.3160.0000.0000.0000.000
27A698ALA 00.0350.0148.248-0.767-0.7670.0000.0000.0000.000
28A699ALA 00.0460.0348.813-0.895-0.8950.0000.0000.0000.000
29A700LEU 0-0.066-0.0307.451-0.173-0.1730.0000.0000.0000.000
30A701LEU 00.001-0.0022.889-1.466-0.8570.228-0.116-0.721-0.001
31A702SER 0-0.0020.0064.009-3.912-3.7490.000-0.046-0.1170.000
32A703SER 00.013-0.0055.962-0.204-0.2040.0000.0000.0000.000
33A704LEU 0-0.031-0.0022.729-4.467-0.2392.432-1.450-5.2100.011
34A705ASN 00.0120.0111.626-35.018-38.89624.092-11.013-9.202-0.080
35A706GLU -1-0.712-0.7862.991-0.209-1.0500.1211.237-0.5170.001
36A707LEU 00.0110.0002.283-1.7270.2711.360-0.642-2.7170.001
37A708GLY 00.025-0.0022.643-1.4780.5981.049-1.176-1.949-0.004
38A709GLU -1-0.731-0.8413.0090.4740.0150.2200.910-0.6700.001
39A710ARG 10.7210.8546.2952.5922.5920.0000.0000.0000.000
40A711GLN 00.013-0.0082.378-1.7740.7432.322-1.537-3.3020.002
41A712LEU 0-0.0030.0185.8960.7410.7410.0000.0000.0000.000
42A713VAL 0-0.041-0.0108.1620.3130.3130.0000.0000.0000.000
43A714HIS 10.8410.9199.329-0.648-0.6480.0000.0000.0000.000
44A715VAL 00.0140.0077.5020.1560.1560.0000.0000.0000.000
45A716VAL 00.0130.00310.1080.0050.0050.0000.0000.0000.000
46A717LYS 10.8370.91412.068-0.104-0.1040.0000.0000.0000.000
47A718TRP 0-0.039-0.01711.1770.0690.0690.0000.0000.0000.000
48A719ALA 00.0180.00312.236-0.043-0.0430.0000.0000.0000.000
49A720LYS 10.8330.91314.330-0.291-0.2910.0000.0000.0000.000
50A721ALA 00.0070.03117.145-0.063-0.0630.0000.0000.0000.000
51A722LEU 00.0060.02415.3540.0020.0020.0000.0000.0000.000
52A723PRO 00.0020.00918.928-0.102-0.1020.0000.0000.0000.000
53A724GLY 00.0700.04721.3780.0450.0450.0000.0000.0000.000
54A725PHE 00.0160.01213.971-0.036-0.0360.0000.0000.0000.000
55A726ARG 10.8240.87919.381-0.369-0.3690.0000.0000.0000.000
56A727ASN 0-0.0010.03021.626-0.022-0.0220.0000.0000.0000.000
57A728LEU 0-0.0010.02116.519-0.031-0.0310.0000.0000.0000.000
58A729HIS 10.8450.92419.487-0.122-0.1220.0000.0000.0000.000
59A730VAL 00.0230.00518.0460.0350.0350.0000.0000.0000.000
60A731ASP -1-0.753-0.83015.975-0.052-0.0520.0000.0000.0000.000
61A732ASP -1-0.721-0.82914.3070.2490.2490.0000.0000.0000.000
62A733GLN 00.0220.02113.5950.1210.1210.0000.0000.0000.000
63A734MET 0-0.0260.00510.9670.0660.0660.0000.0000.0000.000
64A735ALA 00.0250.0069.7320.0630.0630.0000.0000.0000.000
65A736VAL 0-0.009-0.0028.8020.1840.1840.0000.0000.0000.000
66A737ILE 00.0240.0188.2700.2360.2360.0000.0000.0000.000
67A738GLN 00.0220.0285.4840.0890.0890.0000.0000.0000.000
68A739TYR 00.012-0.0244.0670.8540.9980.000-0.012-0.1310.000
69A740SER 00.014-0.0036.0490.1930.1930.0000.0000.0000.000
70A741TRP 00.0070.0142.666-5.176-0.1392.534-1.392-6.179-0.003
71A742MET 0-0.0150.0062.382-6.076-1.5026.251-2.489-8.3350.009
72A743GLY 00.017-0.0033.2393.0193.0750.0760.200-0.3320.000
73A744LEU 0-0.012-0.0086.1780.8840.8840.0000.0000.0000.000
74A745MET 0-0.0790.0142.274-5.121-2.2668.943-2.568-9.2290.026
75A746VAL 00.0290.0072.6650.9454.1622.405-1.795-3.8270.011
76A747PHE 00.001-0.0093.241-0.499-0.8050.1170.517-0.3280.002
77A748ALA 00.0050.0074.843-0.871-0.858-0.001-0.007-0.0050.000
78A749MET 0-0.0250.0162.430-6.773-3.5643.763-2.093-4.8800.019
79A750GLY 00.0580.0284.499-2.494-2.3170.001-0.034-0.1440.000
80A751TRP 00.0310.0107.370-0.998-0.9980.0000.0000.0000.000
81A752ARG 10.7940.9052.669-18.581-16.6151.051-1.010-2.0070.012
82A753SER 00.006-0.0126.951-0.936-0.9360.0000.0000.0000.000
83A754PHE 0-0.0370.0169.637-0.687-0.6870.0000.0000.0000.000
84A755THR 00.0330.00411.766-0.370-0.3700.0000.0000.0000.000
85A756ASN 00.0000.02010.091-0.810-0.8100.0000.0000.0000.000
86A757VAL 00.0000.01311.371-0.353-0.3530.0000.0000.0000.000
87A758ASN 00.0430.03314.141-0.042-0.0420.0000.0000.0000.000
88A759SER 0-0.006-0.02211.678-0.040-0.0400.0000.0000.0000.000
89A760ARG 10.7700.89812.732-1.074-1.0740.0000.0000.0000.000
90A761MET 0-0.0180.01311.535-0.368-0.3680.0000.0000.0000.000
91A762LEU 00.0120.0155.5380.2140.2140.0000.0000.0000.000
92A763TYR 0-0.003-0.0206.814-0.791-0.7910.0000.0000.0000.000
93A764PHE 00.0120.0032.616-3.5460.8854.927-2.483-6.8750.018
94A765ALA 00.0350.0183.3372.0112.1480.0920.628-0.857-0.001
95A766PRO 00.0280.0245.966-0.507-0.5070.0000.0000.0000.000
96A767ASP -1-0.735-0.8229.160-0.216-0.2160.0000.0000.0000.000
97A768LEU 0-0.027-0.0134.899-0.737-0.7370.0000.0000.0000.000
98A769VAL 00.0220.0236.6901.2611.2610.0000.0000.0000.000
99A770PHE 00.020-0.0076.881-0.579-0.5790.0000.0000.0000.000
100A771ASN 00.0210.00910.2270.2660.2660.0000.0000.0000.000
101A772GLU -1-0.723-0.80312.5550.8760.8760.0000.0000.0000.000
102A773TYR 0-0.057-0.03214.478-0.112-0.1120.0000.0000.0000.000
103A774ARG 10.8320.91211.149-0.375-0.3750.0000.0000.0000.000
104A775MET 0-0.0330.0019.356-0.279-0.2790.0000.0000.0000.000
105A776HIS 10.8180.90111.0060.1460.1460.0000.0000.0000.000
106A777LYS 10.8260.91612.1060.7740.7740.0000.0000.0000.000
107A778SER 00.002-0.0176.533-0.255-0.2550.0000.0000.0000.000
108A779ARG 10.7790.8827.2431.6731.6730.0000.0000.0000.000
109A780MET 00.0300.0552.918-2.587-1.2380.278-0.486-1.1420.005
110A781TYR 00.0250.0048.2790.8410.8410.0000.0000.0000.000
111A782SER 0-0.015-0.03010.7350.3280.3280.0000.0000.0000.000
112A783GLN 00.0620.0296.3910.2390.2390.0000.0000.0000.000
113A784CYS 0-0.039-0.0196.8380.8550.8550.0000.0000.0000.000
114A785VAL 00.0270.0197.7850.3180.3180.0000.0000.0000.000
115A786ARG 10.8020.8838.990-1.527-1.5270.0000.0000.0000.000
116A787MET 0-0.0070.0143.462-0.6720.8690.601-0.787-1.3550.008
117A788ARG 10.8590.8997.354-1.502-1.5020.0000.0000.0000.000
118A789HIS 10.8370.92710.092-1.935-1.9350.0000.0000.0000.000
119A790LEU 0-0.004-0.0087.443-0.147-0.1470.0000.0000.0000.000
120A791SER 00.012-0.0199.0570.0590.0590.0000.0000.0000.000
121A792GLN 00.0240.02910.733-0.437-0.4370.0000.0000.0000.000
122A793GLU -1-0.717-0.80213.9271.4681.4680.0000.0000.0000.000
123A794PHE 00.0000.0079.610-0.217-0.2170.0000.0000.0000.000
124A795GLY 00.0480.03915.060-0.160-0.1600.0000.0000.0000.000
125A796TRP 0-0.059-0.02816.801-0.128-0.1280.0000.0000.0000.000
126A797LEU 0-0.0030.01217.269-0.157-0.1570.0000.0000.0000.000
127A798GLN 00.0260.04719.904-0.086-0.0860.0000.0000.0000.000
128A799ILE 0-0.0170.02315.394-0.079-0.0790.0000.0000.0000.000
129A800THR 0-0.0090.00418.0530.0960.0960.0000.0000.0000.000
130A801PRO 00.0270.01016.0030.1630.1630.0000.0000.0000.000
131A802GLN 00.0310.01616.4370.1000.1000.0000.0000.0000.000
132A803GLU -1-0.706-0.83118.3971.3571.3570.0000.0000.0000.000
133A804PHE 00.0030.0049.1000.0760.0760.0000.0000.0000.000
134A805LEU 0-0.0130.00213.6760.1590.1590.0000.0000.0000.000
135A806CYS 0-0.0250.02314.989-0.024-0.0240.0000.0000.0000.000
136A807MET 0-0.0070.00514.071-0.052-0.0520.0000.0000.0000.000
137A808LYS 10.7870.8738.502-3.174-3.1740.0000.0000.0000.000
138A809ALA 00.0100.00612.292-0.006-0.0060.0000.0000.0000.000
139A810LEU 00.0240.00914.973-0.120-0.1200.0000.0000.0000.000
140A811LEU 0-0.0360.0008.902-0.104-0.1040.0000.0000.0000.000
141A812LEU 0-0.0040.02510.297-0.012-0.0120.0000.0000.0000.000
142A813PHE 0-0.0040.00411.742-0.195-0.1950.0000.0000.0000.000
143A814SER 00.012-0.00112.747-0.101-0.1010.0000.0000.0000.000
144A815ILE 0-0.057-0.0178.1810.0220.0220.0000.0000.0000.000
145A816ILE 00.0130.02112.194-0.036-0.0360.0000.0000.0000.000
146A817PRO 00.0390.02713.384-0.009-0.0090.0000.0000.0000.000
147A818VAL 00.0060.01714.8350.0250.0250.0000.0000.0000.000
148A819ASP -1-0.755-0.81617.873-0.015-0.0150.0000.0000.0000.000
149A820GLY 00.0380.03618.591-0.023-0.0230.0000.0000.0000.000
150A821LEU 0-0.022-0.01014.453-0.047-0.0470.0000.0000.0000.000
151A822LYS 10.8190.90818.1550.0100.0100.0000.0000.0000.000
152A823ASN 0-0.060-0.01220.276-0.046-0.0460.0000.0000.0000.000
153A824GLN 00.0300.02018.6440.0200.0200.0000.0000.0000.000
154A825LYS 10.8180.91221.592-0.182-0.1820.0000.0000.0000.000
155A826PHE 00.0140.01022.6160.0320.0320.0000.0000.0000.000
156A827PHE 00.0380.02515.1010.0400.0400.0000.0000.0000.000
157A828ASP -1-0.664-0.78420.3310.5250.5250.0000.0000.0000.000
158A829GLU -1-0.699-0.77022.6530.4890.4890.0000.0000.0000.000
159A830LEU 0-0.0010.02718.6490.0380.0380.0000.0000.0000.000
160A831ARG 10.8270.88317.220-0.930-0.9300.0000.0000.0000.000
161A832MET 0-0.0370.00820.3820.0490.0490.0000.0000.0000.000
162A833ASN 00.0320.02823.7570.0120.0120.0000.0000.0000.000
163A834TYR 00.019-0.01718.9800.0560.0560.0000.0000.0000.000
164A835ILE 00.0060.00821.1220.0800.0800.0000.0000.0000.000
165A836LYS 10.7760.87922.725-0.685-0.6850.0000.0000.0000.000
166A837GLU -1-0.706-0.78322.5290.7520.7520.0000.0000.0000.000
167A838LEU 00.025-0.00519.0700.0300.0300.0000.0000.0000.000
168A839ASP -1-0.726-0.80722.5920.7680.7680.0000.0000.0000.000
169A840ARG 10.8270.91626.089-0.683-0.6830.0000.0000.0000.000
170A841ILE 00.0230.01820.963-0.028-0.0280.0000.0000.0000.000
171A842ILE 0-0.0110.02122.797-0.006-0.0060.0000.0000.0000.000
172A843ALA 00.0420.02125.930-0.031-0.0310.0000.0000.0000.000
173A844CYS 0-0.098-0.02826.887-0.057-0.0570.0000.0000.0000.000
174A845LYS 10.8400.92825.181-0.877-0.8770.0000.0000.0000.000
175A846ARG 10.7730.87924.272-1.005-1.0050.0000.0000.0000.000
176A847LYS 10.8460.91331.028-0.518-0.5180.0000.0000.0000.000
177A848ASN 0-0.013-0.01433.557-0.034-0.0340.0000.0000.0000.000
178A849PRO 00.0020.03333.8180.0060.0060.0000.0000.0000.000
179A850THR 00.011-0.01432.6520.0330.0330.0000.0000.0000.000
180A851SER 00.0080.00230.5210.0500.0500.0000.0000.0000.000
181A852CYS 0-0.024-0.00728.3050.0640.0640.0000.0000.0000.000
182A853SER 00.0290.00427.1910.0550.0550.0000.0000.0000.000
183A854ARG 10.7880.90326.617-0.710-0.7100.0000.0000.0000.000
184A855ARG 10.7610.86121.159-1.213-1.2130.0000.0000.0000.000
185A856PHE 00.0670.02822.6520.1060.1060.0000.0000.0000.000
186A857TYR 0-0.042-0.00122.0990.0550.0550.0000.0000.0000.000
187A858GLN 00.0260.01120.9830.0930.0930.0000.0000.0000.000
188A859LEU 00.010-0.00218.0880.1330.1330.0000.0000.0000.000
189A860THR 00.009-0.01317.0630.1350.1350.0000.0000.0000.000
190A861LYS 10.7480.89117.775-0.907-0.9070.0000.0000.0000.000
191A862LEU 00.0420.03613.4750.0620.0620.0000.0000.0000.000
192A863LEU 00.0430.03312.8630.2460.2460.0000.0000.0000.000
193A864ASP -1-0.704-0.82412.9161.3341.3340.0000.0000.0000.000
194A865SER 0-0.083-0.02612.6060.0240.0240.0000.0000.0000.000
195A866VAL 00.0580.0317.2640.0830.0830.0000.0000.0000.000
196A867GLN 00.0280.0408.8540.2240.2240.0000.0000.0000.000
197A868PRO 0-0.018-0.01910.719-0.055-0.0550.0000.0000.0000.000
198A869ILE 00.0010.0155.792-0.182-0.1820.0000.0000.0000.000
199A870ALA 00.0470.0116.2880.0920.0920.0000.0000.0000.000
200A871ARG 10.8190.9197.193-0.634-0.6340.0000.0000.0000.000
201A872GLU -1-0.686-0.7799.3030.5840.5840.0000.0000.0000.000
202A873LEU 0-0.0090.0002.861-2.227-0.7730.222-0.428-1.2480.003
203A874HIS 0-0.0070.0083.191-2.726-0.5410.480-0.706-1.9590.003
204A875GLN 0-0.0230.0006.155-1.710-1.7100.0000.0000.0000.000
205A876PHE 00.0120.0133.077-1.089-0.4750.051-0.097-0.5670.001
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