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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: 9YK22

Calculation Name: 3B5R-A-MD59-10600ps

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 -12801380.641054
FMO2-HF: Nuclear repulsion 12561282.416076
FMO2-HF: Total energy -240098.224978
FMO2-MP2: Total energy -240737.76721


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.
-134.314-94.82194.937-40.781-93.654-0.054


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.
-134.314-94.82194.937-40.781-93.6540.054
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 : 0.056 / q_NPA : -0.013
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 00.0470.00426.816-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.024-0.01120.6590.0470.0470.0000.0000.0000.000
3A674LEU 00.0050.00020.7150.0550.0550.0000.0000.0000.000
4A675ASN 00.0160.02221.1810.1030.1030.0000.0000.0000.000
5A676VAL 00.0080.02320.8970.0100.0100.0000.0000.0000.000
6A677LEU 0-0.008-0.00117.3740.0250.0250.0000.0000.0000.000
7A678GLU -1-0.642-0.74516.6711.0371.0370.0000.0000.0000.000
8A679ALA 0-0.0140.01217.4470.0350.0350.0000.0000.0000.000
9A680ILE 0-0.023-0.00115.891-0.053-0.0530.0000.0000.0000.000
10A681GLU -1-0.708-0.77910.5472.4922.4920.0000.0000.0000.000
11A682PRO 00.0140.0219.841-0.166-0.1660.0000.0000.0000.000
12A683GLY 00.0200.03311.4050.3760.3760.0000.0000.0000.000
13A684VAL 0-0.032-0.0059.7380.4350.4350.0000.0000.0000.000
14A685VAL 0-0.0280.0116.530-0.609-0.6090.0000.0000.0000.000
15A686CYS 0-0.030-0.0017.3100.7310.7310.0000.0000.0000.000
16A687ALA 0-0.006-0.0116.586-0.725-0.7250.0000.0000.0000.000
17A688GLY 00.0390.0267.783-0.479-0.4790.0000.0000.0000.000
18A689HIS 10.7730.8889.5161.9811.9810.0000.0000.0000.000
19A690ASP -1-0.683-0.79511.499-0.609-0.6090.0000.0000.0000.000
20A691ASN 0-0.008-0.02212.5410.0190.0190.0000.0000.0000.000
21A692ASN 00.0720.07516.1420.2320.2320.0000.0000.0000.000
22A693GLN 00.0000.04116.1370.1090.1090.0000.0000.0000.000
23A694PRO 00.0180.02716.6680.0210.0210.0000.0000.0000.000
24A695ASP -1-0.709-0.80212.766-0.709-0.7090.0000.0000.0000.000
25A696SER 0-0.017-0.01212.4330.1010.1010.0000.0000.0000.000
26A697PHE 00.0090.0006.975-0.154-0.1540.0000.0000.0000.000
27A698ALA 00.0610.0247.997-0.614-0.6140.0000.0000.0000.000
28A699ALA 0-0.0020.0218.540-0.826-0.8260.0000.0000.0000.000
29A700LEU 0-0.023-0.0097.192-0.311-0.3110.0000.0000.0000.000
30A701LEU 00.0270.0192.373-1.209-0.9891.253-0.184-1.289-0.001
31A702SER 00.001-0.0064.026-3.846-3.7050.000-0.044-0.0970.000
32A703SER 00.0600.0366.180-0.288-0.2880.0000.0000.0000.000
33A704LEU 0-0.042-0.0032.563-5.327-0.9792.533-1.721-5.1610.011
34A705ASN 00.0170.0161.613-35.953-41.08825.310-10.918-9.257-0.079
35A706GLU -1-0.700-0.7703.003-2.420-3.2030.1421.228-0.5880.001
36A707LEU 0-0.018-0.0042.298-1.1040.6500.779-0.499-2.0340.000
37A708GLY 00.0400.0082.519-1.9790.1311.259-1.204-2.165-0.006
38A709GLU -1-0.728-0.8252.993-1.066-1.7380.2401.035-0.6040.001
39A710ARG 10.7720.8656.4194.2134.2130.0000.0000.0000.000
40A711GLN 00.003-0.0112.294-7.326-5.3673.954-2.094-3.819-0.007
41A712LEU 00.0000.0195.2501.3851.3850.0000.0000.0000.000
42A713VAL 00.0000.0087.4870.8440.8440.0000.0000.0000.000
43A714HIS 10.8200.8969.1190.7760.7760.0000.0000.0000.000
44A715VAL 0-0.007-0.0037.8280.4590.4590.0000.0000.0000.000
45A716VAL 00.0060.0049.6260.2510.2510.0000.0000.0000.000
46A717LYS 10.8050.90211.8510.7740.7740.0000.0000.0000.000
47A718TRP 0-0.012-0.00911.9440.1310.1310.0000.0000.0000.000
48A719ALA 00.0350.01112.7000.0610.0610.0000.0000.0000.000
49A720LYS 10.7930.88314.6630.3680.3680.0000.0000.0000.000
50A721ALA 0-0.0180.01417.207-0.008-0.0080.0000.0000.0000.000
51A722LEU 00.0220.03715.9820.0600.0600.0000.0000.0000.000
52A723PRO 0-0.0060.00219.326-0.078-0.0780.0000.0000.0000.000
53A724GLY 00.0810.03921.7800.0530.0530.0000.0000.0000.000
54A725PHE 00.0100.00913.973-0.029-0.0290.0000.0000.0000.000
55A726ARG 10.8310.88419.6040.0010.0010.0000.0000.0000.000
56A727ASN 00.0080.02621.582-0.008-0.0080.0000.0000.0000.000
57A728LEU 00.0080.02716.963-0.003-0.0030.0000.0000.0000.000
58A729HIS 10.8590.95219.488-0.045-0.0450.0000.0000.0000.000
59A730VAL 00.0180.02218.1360.0180.0180.0000.0000.0000.000
60A731ASP -1-0.725-0.84815.906-0.161-0.1610.0000.0000.0000.000
61A732ASP -1-0.721-0.81314.3730.1790.1790.0000.0000.0000.000
62A733GLN 0-0.0020.01813.7350.0030.0030.0000.0000.0000.000
63A734MET 00.0000.01610.928-0.030-0.0300.0000.0000.0000.000
64A735ALA 0-0.0060.0039.796-0.069-0.0690.0000.0000.0000.000
65A736VAL 00.0060.0029.0140.1210.1210.0000.0000.0000.000
66A737ILE 0-0.0020.0147.8020.2070.2070.0000.0000.0000.000
67A738GLN 00.016-0.0055.7100.0970.144-0.001-0.004-0.0420.000
68A739TYR 0-0.003-0.0114.273-0.0920.3110.010-0.093-0.3190.000
69A740SER 00.011-0.0046.2860.6000.6000.0000.0000.0000.000
70A741TRP 00.0150.0132.499-6.699-4.0696.343-1.949-7.024-0.022
71A742MET 0-0.0090.0142.719-4.612-0.4144.484-1.872-6.8100.019
72A743GLY 00.0410.0094.0171.7922.0370.001-0.031-0.2140.000
73A744LEU 0-0.033-0.0176.1820.7220.7220.0000.0000.0000.000
74A745MET 0-0.0550.0112.245-5.197-1.7074.880-1.812-6.5570.014
75A746VAL 00.0220.0092.6981.7254.9171.664-1.713-3.1430.011
76A747PHE 0-0.002-0.0103.284-0.052-0.2040.1020.386-0.3360.002
77A748ALA 00.0160.0035.402-0.661-0.6610.0000.0000.0000.000
78A749MET 0-0.0230.0222.561-5.816-3.3382.873-1.584-3.7680.017
79A750GLY 00.0520.0294.489-2.758-2.5750.002-0.046-0.1400.000
80A751TRP 00.0270.0127.320-0.978-0.9780.0000.0000.0000.000
81A752ARG 10.8060.9072.415-16.922-17.0412.052-0.596-1.3370.010
82A753SER 0-0.018-0.0276.937-0.967-0.9670.0000.0000.0000.000
83A754PHE 0-0.0390.0159.640-0.703-0.7030.0000.0000.0000.000
84A755THR 00.020-0.00511.458-0.380-0.3800.0000.0000.0000.000
85A756ASN 00.0110.0369.778-0.814-0.8140.0000.0000.0000.000
86A757VAL 00.0090.02511.786-0.326-0.3260.0000.0000.0000.000
87A758ASN 00.0660.04314.5400.0300.0300.0000.0000.0000.000
88A759SER 00.013-0.00811.889-0.019-0.0190.0000.0000.0000.000
89A760ARG 10.7720.90812.952-1.076-1.0760.0000.0000.0000.000
90A761MET 0-0.030-0.00611.571-0.278-0.2780.0000.0000.0000.000
91A762LEU 0-0.0140.0035.8960.2240.2240.0000.0000.0000.000
92A763TYR 00.019-0.0127.315-0.809-0.8090.0000.0000.0000.000
93A764PHE 00.0040.0032.733-2.2191.8622.990-1.724-5.3470.013
94A765ALA 00.0510.0314.0281.1861.6100.011-0.076-0.3580.000
95A766PRO 00.0220.0206.830-0.108-0.1080.0000.0000.0000.000
96A767ASP -1-0.735-0.8169.381-1.102-1.1020.0000.0000.0000.000
97A768LEU 0-0.008-0.0115.426-0.693-0.6930.0000.0000.0000.000
98A769VAL 00.0160.0198.0810.8970.8970.0000.0000.0000.000
99A770PHE 00.014-0.0096.885-0.451-0.4510.0000.0000.0000.000
100A771ASN 00.0600.03710.2950.2900.2900.0000.0000.0000.000
101A772GLU -1-0.684-0.77612.8081.2281.2280.0000.0000.0000.000
102A773TYR 0-0.023-0.01114.618-0.074-0.0740.0000.0000.0000.000
103A774ARG 10.7810.89310.533-0.192-0.1920.0000.0000.0000.000
104A775MET 0-0.0060.0169.420-0.201-0.2010.0000.0000.0000.000
105A776HIS 10.8380.92810.458-0.096-0.0960.0000.0000.0000.000
106A777LYS 10.7980.91511.5850.5540.5540.0000.0000.0000.000
107A778SER 00.013-0.0195.941-0.217-0.2170.0000.0000.0000.000
108A779ARG 10.7890.8856.6721.4161.4160.0000.0000.0000.000
109A780MET 00.0020.0292.458-3.601-2.2431.610-0.750-2.2170.013
110A781TYR 00.0170.0017.7340.8830.8830.0000.0000.0000.000
111A782SER 00.003-0.00610.6550.2420.2420.0000.0000.0000.000
112A783GLN 00.0260.0126.1030.1010.1010.0000.0000.0000.000
113A784CYS 0-0.015-0.0126.7920.8210.8210.0000.0000.0000.000
114A785VAL 00.0130.0117.7280.1570.1570.0000.0000.0000.000
115A786ARG 10.7490.8739.066-2.029-2.0290.0000.0000.0000.000
116A787MET 0-0.0130.0053.019-1.2510.4850.588-0.859-1.4650.009
117A788ARG 10.8770.9337.523-1.814-1.8140.0000.0000.0000.000
118A789HIS 10.8250.91310.082-2.282-2.2820.0000.0000.0000.000
119A790LEU 00.0050.0027.489-0.185-0.1850.0000.0000.0000.000
120A791SER 00.019-0.0209.097-0.009-0.0090.0000.0000.0000.000
121A792GLN 0-0.0170.00010.693-0.469-0.4690.0000.0000.0000.000
122A793GLU -1-0.708-0.78513.7761.4491.4490.0000.0000.0000.000
123A794PHE 00.0100.0019.567-0.279-0.2790.0000.0000.0000.000
124A795GLY 00.0490.04314.946-0.176-0.1760.0000.0000.0000.000
125A796TRP 0-0.055-0.02716.844-0.136-0.1360.0000.0000.0000.000
126A797LEU 0-0.0340.00217.390-0.170-0.1700.0000.0000.0000.000
127A798GLN 0-0.0060.01420.021-0.098-0.0980.0000.0000.0000.000
128A799ILE 0-0.0240.02215.838-0.073-0.0730.0000.0000.0000.000
129A800THR 00.0380.02418.0000.1100.1100.0000.0000.0000.000
130A801PRO 00.0280.00616.1810.1470.1470.0000.0000.0000.000
131A802GLN 0-0.0110.00516.7630.0840.0840.0000.0000.0000.000
132A803GLU -1-0.713-0.81118.7021.2821.2820.0000.0000.0000.000
133A804PHE 00.0070.0079.1090.0500.0500.0000.0000.0000.000
134A805LEU 0-0.0070.00213.6690.1140.1140.0000.0000.0000.000
135A806CYS 00.0350.02715.214-0.084-0.0840.0000.0000.0000.000
136A807MET 0-0.0360.00214.222-0.045-0.0450.0000.0000.0000.000
137A808LYS 10.7980.8948.959-2.458-2.4580.0000.0000.0000.000
138A809ALA 00.0060.00112.501-0.085-0.0850.0000.0000.0000.000
139A810LEU 00.007-0.00515.309-0.113-0.1130.0000.0000.0000.000
140A811LEU 00.0010.0179.163-0.078-0.0780.0000.0000.0000.000
141A812LEU 00.0040.02911.069-0.038-0.0380.0000.0000.0000.000
142A813PHE 00.0110.00912.871-0.163-0.1630.0000.0000.0000.000
143A814SER 0-0.0240.00213.673-0.060-0.0600.0000.0000.0000.000
144A815ILE 0-0.021-0.0058.1680.0960.0960.0000.0000.0000.000
145A816ILE 00.0070.02412.140-0.106-0.1060.0000.0000.0000.000
146A817PRO 0-0.008-0.00113.1360.0590.0590.0000.0000.0000.000
147A818VAL 0-0.0060.02014.717-0.006-0.0060.0000.0000.0000.000
148A819ASP -1-0.711-0.78417.6260.1840.1840.0000.0000.0000.000
149A820GLY 00.0440.05318.275-0.046-0.0460.0000.0000.0000.000
150A821LEU 0-0.0300.00214.362-0.042-0.0420.0000.0000.0000.000
151A822LYS 10.7790.88318.1370.0110.0110.0000.0000.0000.000
152A823ASN 0-0.061-0.02620.333-0.043-0.0430.0000.0000.0000.000
153A824GLN 00.0690.04218.6590.0120.0120.0000.0000.0000.000
154A825LYS 10.8540.92721.671-0.200-0.2000.0000.0000.0000.000
155A826PHE 0-0.007-0.00622.8320.0240.0240.0000.0000.0000.000
156A827PHE 00.0170.02015.3350.0250.0250.0000.0000.0000.000
157A828ASP -1-0.680-0.78420.5160.5320.5320.0000.0000.0000.000
158A829GLU -1-0.762-0.78122.6260.4190.4190.0000.0000.0000.000
159A830LEU 00.0040.02319.3880.0310.0310.0000.0000.0000.000
160A831ARG 10.8040.87717.732-0.924-0.9240.0000.0000.0000.000
161A832MET 00.0150.04320.9590.0520.0520.0000.0000.0000.000
162A833ASN 00.001-0.00724.593-0.006-0.0060.0000.0000.0000.000
163A834TYR 00.018-0.02519.5000.0570.0570.0000.0000.0000.000
164A835ILE 0-0.011-0.00121.4840.0740.0740.0000.0000.0000.000
165A836LYS 10.7870.88822.944-0.638-0.6380.0000.0000.0000.000
166A837GLU -1-0.695-0.78322.8930.6130.6130.0000.0000.0000.000
167A838LEU 00.0440.01619.1620.0220.0220.0000.0000.0000.000
168A839ASP -1-0.720-0.81222.6390.7570.7570.0000.0000.0000.000
169A840ARG 10.8260.92826.056-0.581-0.5810.0000.0000.0000.000
170A841ILE 00.0010.00221.240-0.024-0.0240.0000.0000.0000.000
171A842ILE 0-0.0350.00222.7010.0200.0200.0000.0000.0000.000
172A843ALA 00.0610.02525.775-0.021-0.0210.0000.0000.0000.000
173A844CYS 0-0.0680.00427.324-0.059-0.0590.0000.0000.0000.000
174A845LYS 10.7970.90628.758-0.569-0.5690.0000.0000.0000.000
175A846ARG 10.7900.89125.577-0.860-0.8600.0000.0000.0000.000
176A847LYS 10.8280.93532.058-0.405-0.4050.0000.0000.0000.000
177A848ASN 00.0100.00734.523-0.017-0.0170.0000.0000.0000.000
178A849PRO 00.0810.03833.1510.0430.0430.0000.0000.0000.000
179A850THR 00.0030.01032.1150.0290.0290.0000.0000.0000.000
180A851SER 0-0.030-0.01330.5230.0550.0550.0000.0000.0000.000
181A852CYS 0-0.023-0.00528.4830.0590.0590.0000.0000.0000.000
182A853SER 00.0210.00827.3170.0510.0510.0000.0000.0000.000
183A854ARG 10.8010.90326.422-0.694-0.6940.0000.0000.0000.000
184A855ARG 10.7580.85921.395-1.142-1.1420.0000.0000.0000.000
185A856PHE 00.0540.03122.7290.1000.1000.0000.0000.0000.000
186A857TYR 0-0.0450.00722.3510.0710.0710.0000.0000.0000.000
187A858GLN 00.0170.01420.9870.1000.1000.0000.0000.0000.000
188A859LEU 00.0420.01618.1460.1500.1500.0000.0000.0000.000
189A860THR 00.0280.00217.3100.1310.1310.0000.0000.0000.000
190A861LYS 10.7610.89317.897-1.007-1.0070.0000.0000.0000.000
191A862LEU 00.0330.02813.6470.0940.0940.0000.0000.0000.000
192A863LEU 00.0280.02712.9570.2920.2920.0000.0000.0000.000
193A864ASP -1-0.722-0.83113.0831.4671.4670.0000.0000.0000.000
194A865SER 0-0.083-0.02812.6420.0910.0910.0000.0000.0000.000
195A866VAL 00.0470.0297.4370.1790.1790.0000.0000.0000.000
196A867GLN 00.0260.0248.9570.4650.4650.0000.0000.0000.000
197A868PRO 0-0.004-0.00310.9100.1240.1240.0000.0000.0000.000
198A869ILE 0-0.0060.0155.895-0.100-0.1000.0000.0000.0000.000
199A870ALA 00.0520.0146.5560.3230.3230.0000.0000.0000.000
200A871ARG 10.7990.9216.607-1.263-1.2630.0000.0000.0000.000
201A872GLU -1-0.722-0.8168.0031.4151.4150.0000.0000.0000.000
202A873LEU 0-0.0050.0032.962-2.453-0.7520.150-0.490-1.3620.003
203A874HIS 0-0.0010.0082.445-6.241-3.0702.204-1.570-3.8060.014
204A875GLN 00.0060.0124.001-1.382-1.1690.000-0.016-0.1960.000
205A876PHE 0-0.0080.0022.697-1.003-0.2460.206-0.150-0.8140.000
206A877THR 00.001-0.0302.105-9.770-8.1277.022-2.842-5.823-0.015
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