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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: N3J7Q

Calculation Name: 3B5R-A-MD59-11000ps

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 -12795519.422371
FMO2-HF: Nuclear repulsion 12555421.437029
FMO2-HF: Total energy -240097.985343
FMO2-MP2: Total energy -240737.466043


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.
-135.240-96.48896.428-40.334-94.850-0.054


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.
-135.24-96.48896.428-40.334-94.850.054
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 : 0.052 / q_NPA : -0.004
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 00.0560.01026.705-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.046-0.01420.4610.0500.0500.0000.0000.0000.000
3A674LEU 0-0.019-0.01920.4170.0700.0700.0000.0000.0000.000
4A675ASN 00.0430.02621.1060.1220.1220.0000.0000.0000.000
5A676VAL 0-0.0080.01820.6870.0030.0030.0000.0000.0000.000
6A677LEU 00.0030.00417.2360.0340.0340.0000.0000.0000.000
7A678GLU -1-0.720-0.78316.5731.0791.0790.0000.0000.0000.000
8A679ALA 00.0240.03017.3790.0440.0440.0000.0000.0000.000
9A680ILE 00.0130.03415.894-0.037-0.0370.0000.0000.0000.000
10A681GLU -1-0.724-0.79810.4442.7482.7480.0000.0000.0000.000
11A682PRO 00.0050.0209.554-0.151-0.1510.0000.0000.0000.000
12A683GLY 00.0460.03911.1740.4200.4200.0000.0000.0000.000
13A684VAL 0-0.041-0.0029.9960.3470.3470.0000.0000.0000.000
14A685VAL 0-0.0130.0226.795-0.571-0.5710.0000.0000.0000.000
15A686CYS 0-0.040-0.0157.1710.5370.5370.0000.0000.0000.000
16A687ALA 00.0160.0046.405-0.625-0.6250.0000.0000.0000.000
17A688GLY 00.0400.0307.692-0.512-0.5120.0000.0000.0000.000
18A689HIS 10.8050.9149.4562.2042.2040.0000.0000.0000.000
19A690ASP -1-0.700-0.79111.436-0.634-0.6340.0000.0000.0000.000
20A691ASN 0-0.021-0.03312.680-0.035-0.0350.0000.0000.0000.000
21A692ASN 00.0450.05316.0650.2680.2680.0000.0000.0000.000
22A693GLN 0-0.0040.01016.3690.1340.1340.0000.0000.0000.000
23A694PRO 00.0020.02516.9590.0180.0180.0000.0000.0000.000
24A695ASP -1-0.755-0.81112.695-0.801-0.8010.0000.0000.0000.000
25A696SER 0-0.028-0.01212.4300.0880.0880.0000.0000.0000.000
26A697PHE 00.0320.0066.989-0.207-0.2070.0000.0000.0000.000
27A698ALA 00.0180.0087.998-0.645-0.6450.0000.0000.0000.000
28A699ALA 00.0250.0218.604-0.815-0.8150.0000.0000.0000.000
29A700LEU 0-0.042-0.0097.057-0.273-0.2730.0000.0000.0000.000
30A701LEU 00.0120.0082.313-0.983-1.3112.143-0.255-1.560-0.001
31A702SER 0-0.003-0.0074.049-3.632-3.4990.000-0.039-0.0950.000
32A703SER 00.0280.0106.429-0.054-0.0540.0000.0000.0000.000
33A704LEU 0-0.053-0.0082.517-5.668-1.4033.992-2.019-6.2380.014
34A705ASN 00.0250.0141.663-36.000-38.92221.657-9.492-9.243-0.080
35A706GLU -1-0.688-0.7693.085-2.817-3.2260.1110.858-0.5620.001
36A707LEU 0-0.021-0.0062.282-1.0970.6671.067-0.569-2.2630.000
37A708GLY 00.0360.0092.519-1.7440.3431.139-1.128-2.098-0.006
38A709GLU -1-0.744-0.8303.053-1.315-1.7630.2100.836-0.5980.001
39A710ARG 10.7240.8336.4514.3374.3370.0000.0000.0000.000
40A711GLN 0-0.017-0.0352.169-7.403-6.5276.102-2.552-4.425-0.008
41A712LEU 0-0.0020.0165.2701.4401.4400.0000.0000.0000.000
42A713VAL 00.0410.0237.4760.8250.8250.0000.0000.0000.000
43A714HIS 10.8430.9099.1660.7530.7530.0000.0000.0000.000
44A715VAL 0-0.034-0.0087.8680.4950.4950.0000.0000.0000.000
45A716VAL 0-0.005-0.0049.6160.2380.2380.0000.0000.0000.000
46A717LYS 10.8170.90011.8850.7730.7730.0000.0000.0000.000
47A718TRP 0-0.013-0.00211.9490.1330.1330.0000.0000.0000.000
48A719ALA 00.0270.00612.7030.0490.0490.0000.0000.0000.000
49A720LYS 10.8120.89114.5470.3470.3470.0000.0000.0000.000
50A721ALA 00.0210.03217.283-0.012-0.0120.0000.0000.0000.000
51A722LEU 0-0.0100.02415.8750.0600.0600.0000.0000.0000.000
52A723PRO 00.0000.00519.325-0.087-0.0870.0000.0000.0000.000
53A724GLY 00.0650.03421.5940.0510.0510.0000.0000.0000.000
54A725PHE 00.0200.00514.027-0.036-0.0360.0000.0000.0000.000
55A726ARG 10.8380.89019.471-0.019-0.0190.0000.0000.0000.000
56A727ASN 0-0.0180.00821.525-0.002-0.0020.0000.0000.0000.000
57A728LEU 00.0150.03017.008-0.003-0.0030.0000.0000.0000.000
58A729HIS 10.8680.94919.606-0.037-0.0370.0000.0000.0000.000
59A730VAL 00.0530.03318.0560.0210.0210.0000.0000.0000.000
60A731ASP -1-0.699-0.83315.628-0.145-0.1450.0000.0000.0000.000
61A732ASP -1-0.724-0.80814.4040.2010.2010.0000.0000.0000.000
62A733GLN 00.0010.03013.750-0.012-0.0120.0000.0000.0000.000
63A734MET 0-0.0180.01010.973-0.040-0.0400.0000.0000.0000.000
64A735ALA 00.0060.0089.770-0.086-0.0860.0000.0000.0000.000
65A736VAL 00.0090.0059.0230.1180.1180.0000.0000.0000.000
66A737ILE 00.0140.0237.8700.1900.1900.0000.0000.0000.000
67A738GLN 0-0.001-0.0135.7830.0480.091-0.001-0.004-0.0390.000
68A739TYR 0-0.008-0.0164.273-0.1890.2160.010-0.097-0.3180.000
69A740SER 00.0170.0076.1710.5620.625-0.0010.000-0.0610.000
70A741TRP 00.0060.0032.495-6.912-4.3516.865-2.012-7.413-0.024
71A742MET 0-0.0220.0082.796-4.130-0.5625.070-1.815-6.8230.017
72A743GLY 00.0410.0033.9821.9582.1870.001-0.029-0.2010.000
73A744LEU 0-0.017-0.0146.1860.8410.8410.0000.0000.0000.000
74A745MET 0-0.066-0.0042.217-5.128-1.9455.674-1.973-6.8840.016
75A746VAL 0-0.016-0.0092.7271.5154.7341.849-1.739-3.3300.011
76A747PHE 0-0.001-0.0113.353-0.418-0.3960.0890.221-0.3320.002
77A748ALA 00.0130.0025.104-0.871-0.850-0.001-0.006-0.0150.000
78A749MET 0-0.0310.0172.603-6.228-3.5772.283-1.445-3.4900.014
79A750GLY 00.0570.0324.502-2.855-2.6830.002-0.043-0.1310.000
80A751TRP 00.0170.0077.445-1.092-1.0920.0000.0000.0000.000
81A752ARG 10.8170.9052.293-16.659-17.6533.316-0.727-1.5950.012
82A753SER 0-0.012-0.0277.001-1.032-1.0320.0000.0000.0000.000
83A754PHE 0-0.0320.0149.713-0.672-0.6720.0000.0000.0000.000
84A755THR 00.019-0.01211.503-0.426-0.4260.0000.0000.0000.000
85A756ASN 0-0.0190.01310.019-0.614-0.6140.0000.0000.0000.000
86A757VAL 0-0.0370.00011.694-0.279-0.2790.0000.0000.0000.000
87A758ASN 00.0550.04914.447-0.002-0.0020.0000.0000.0000.000
88A759SER 00.009-0.01711.950-0.001-0.0010.0000.0000.0000.000
89A760ARG 10.8070.92313.023-1.031-1.0310.0000.0000.0000.000
90A761MET 0-0.061-0.01911.751-0.316-0.3160.0000.0000.0000.000
91A762LEU 00.0000.0085.9550.2380.2380.0000.0000.0000.000
92A763TYR 00.036-0.0117.343-0.942-0.9420.0000.0000.0000.000
93A764PHE 00.0150.0092.717-2.3361.7662.822-1.735-5.1890.015
94A765ALA 00.0480.0274.1531.0091.4040.006-0.066-0.3350.000
95A766PRO 00.0300.0256.970-0.176-0.1760.0000.0000.0000.000
96A767ASP -1-0.742-0.8349.328-1.250-1.2500.0000.0000.0000.000
97A768LEU 0-0.027-0.0125.347-0.596-0.5960.0000.0000.0000.000
98A769VAL 00.0210.0228.0760.8230.8230.0000.0000.0000.000
99A770PHE 00.015-0.0077.020-0.417-0.4170.0000.0000.0000.000
100A771ASN 00.0250.01210.4680.3140.3140.0000.0000.0000.000
101A772GLU -1-0.679-0.79012.8921.2181.2180.0000.0000.0000.000
102A773TYR 0-0.029-0.00714.610-0.101-0.1010.0000.0000.0000.000
103A774ARG 10.7920.89510.529-0.070-0.0700.0000.0000.0000.000
104A775MET 00.0010.0269.527-0.167-0.1670.0000.0000.0000.000
105A776HIS 10.8380.92510.432-0.045-0.0450.0000.0000.0000.000
106A777LYS 10.7550.91211.5190.6100.6100.0000.0000.0000.000
107A778SER 00.045-0.0015.945-0.231-0.2310.0000.0000.0000.000
108A779ARG 10.7940.8846.7181.3171.3170.0000.0000.0000.000
109A780MET 00.0090.0322.433-3.305-2.2622.166-0.763-2.4450.013
110A781TYR 00.0120.0047.6840.9480.9480.0000.0000.0000.000
111A782SER 0-0.027-0.01010.8360.2900.2900.0000.0000.0000.000
112A783GLN 00.0500.0116.2490.0950.0950.0000.0000.0000.000
113A784CYS 0-0.025-0.0166.8450.7840.7840.0000.0000.0000.000
114A785VAL 00.0310.0207.7970.2020.2020.0000.0000.0000.000
115A786ARG 10.7790.8819.065-2.047-2.0470.0000.0000.0000.000
116A787MET 0-0.0150.0053.196-1.1310.5670.594-0.845-1.4480.009
117A788ARG 10.8300.9227.487-1.869-1.8690.0000.0000.0000.000
118A789HIS 10.8160.91210.070-2.309-2.3090.0000.0000.0000.000
119A790LEU 0-0.003-0.0077.396-0.208-0.2080.0000.0000.0000.000
120A791SER 00.021-0.0209.109-0.003-0.0030.0000.0000.0000.000
121A792GLN 0-0.0060.00910.681-0.472-0.4720.0000.0000.0000.000
122A793GLU -1-0.720-0.80613.8061.4361.4360.0000.0000.0000.000
123A794PHE 00.0100.0069.483-0.282-0.2820.0000.0000.0000.000
124A795GLY 00.0470.04614.964-0.187-0.1870.0000.0000.0000.000
125A796TRP 0-0.037-0.03316.651-0.124-0.1240.0000.0000.0000.000
126A797LEU 0-0.039-0.01517.348-0.157-0.1570.0000.0000.0000.000
127A798GLN 0-0.0130.01819.915-0.087-0.0870.0000.0000.0000.000
128A799ILE 0-0.0380.01415.757-0.074-0.0740.0000.0000.0000.000
129A800THR 00.0530.01317.8680.0590.0590.0000.0000.0000.000
130A801PRO 0-0.003-0.01516.0240.1360.1360.0000.0000.0000.000
131A802GLN 00.0160.01016.5780.1000.1000.0000.0000.0000.000
132A803GLU -1-0.727-0.79618.4821.3161.3160.0000.0000.0000.000
133A804PHE 00.0150.0129.0430.0240.0240.0000.0000.0000.000
134A805LEU 0-0.0010.00413.6430.1620.1620.0000.0000.0000.000
135A806CYS 0-0.0080.03414.960-0.054-0.0540.0000.0000.0000.000
136A807MET 0-0.026-0.00214.140-0.039-0.0390.0000.0000.0000.000
137A808LYS 10.8060.8858.721-2.685-2.6850.0000.0000.0000.000
138A809ALA 00.0140.00812.432-0.064-0.0640.0000.0000.0000.000
139A810LEU 00.008-0.00815.187-0.131-0.1310.0000.0000.0000.000
140A811LEU 0-0.0130.0069.155-0.083-0.0830.0000.0000.0000.000
141A812LEU 00.0120.03511.010-0.026-0.0260.0000.0000.0000.000
142A813PHE 00.0130.01012.777-0.172-0.1720.0000.0000.0000.000
143A814SER 0-0.031-0.00213.533-0.061-0.0610.0000.0000.0000.000
144A815ILE 0-0.0140.0008.1840.0910.0910.0000.0000.0000.000
145A816ILE 00.0060.02912.079-0.115-0.1150.0000.0000.0000.000
146A817PRO 0-0.0110.00313.2420.0640.0640.0000.0000.0000.000
147A818VAL 00.0110.02914.789-0.004-0.0040.0000.0000.0000.000
148A819ASP -1-0.719-0.78617.6050.1700.1700.0000.0000.0000.000
149A820GLY 00.0630.06318.233-0.042-0.0420.0000.0000.0000.000
150A821LEU 0-0.042-0.01514.542-0.037-0.0370.0000.0000.0000.000
151A822LYS 10.8160.91118.2550.0170.0170.0000.0000.0000.000
152A823ASN 0-0.067-0.02420.464-0.044-0.0440.0000.0000.0000.000
153A824GLN 00.0470.01818.7040.0160.0160.0000.0000.0000.000
154A825LYS 10.8270.91921.662-0.188-0.1880.0000.0000.0000.000
155A826PHE 0-0.001-0.00222.8680.0300.0300.0000.0000.0000.000
156A827PHE 00.0120.02115.4270.0290.0290.0000.0000.0000.000
157A828ASP -1-0.725-0.81720.6020.5560.5560.0000.0000.0000.000
158A829GLU -1-0.678-0.77222.5990.4440.4440.0000.0000.0000.000
159A830LEU 0-0.0050.02119.3380.0340.0340.0000.0000.0000.000
160A831ARG 10.8260.88917.554-0.973-0.9730.0000.0000.0000.000
161A832MET 0-0.050-0.00420.9170.0590.0590.0000.0000.0000.000
162A833ASN 00.0240.00824.559-0.003-0.0030.0000.0000.0000.000
163A834TYR 00.021-0.02019.4990.0660.0660.0000.0000.0000.000
164A835ILE 0-0.031-0.00821.4740.0760.0760.0000.0000.0000.000
165A836LYS 10.8140.90922.906-0.643-0.6430.0000.0000.0000.000
166A837GLU -1-0.655-0.78022.9240.6510.6510.0000.0000.0000.000
167A838LEU 00.026-0.00619.0470.0240.0240.0000.0000.0000.000
168A839ASP -1-0.747-0.83122.5460.7780.7780.0000.0000.0000.000
169A840ARG 10.7980.91026.030-0.594-0.5940.0000.0000.0000.000
170A841ILE 0-0.031-0.00120.900-0.025-0.0250.0000.0000.0000.000
171A842ILE 00.0020.02022.5300.0000.0000.0000.0000.0000.000
172A843ALA 00.0400.00425.831-0.025-0.0250.0000.0000.0000.000
173A844CYS 0-0.075-0.00827.297-0.064-0.0640.0000.0000.0000.000
174A845LYS 10.8560.94028.659-0.592-0.5920.0000.0000.0000.000
175A846ARG 10.8050.90225.378-0.882-0.8820.0000.0000.0000.000
176A847LYS 10.8690.96132.083-0.412-0.4120.0000.0000.0000.000
177A848ASN 0-0.030-0.01134.533-0.021-0.0210.0000.0000.0000.000
178A849PRO 00.0460.02233.2030.0400.0400.0000.0000.0000.000
179A850THR 00.0260.02432.1420.0270.0270.0000.0000.0000.000
180A851SER 0-0.0370.01030.6950.0590.0590.0000.0000.0000.000
181A852CYS 00.0070.00928.3330.0630.0630.0000.0000.0000.000
182A853SER 00.0040.00627.2770.0480.0480.0000.0000.0000.000
183A854ARG 10.7850.88926.456-0.719-0.7190.0000.0000.0000.000
184A855ARG 10.8050.87621.394-1.172-1.1720.0000.0000.0000.000
185A856PHE 00.0490.02322.7100.0970.0970.0000.0000.0000.000
186A857TYR 0-0.052-0.00622.3880.0820.0820.0000.0000.0000.000
187A858GLN 00.0180.03520.9630.1080.1080.0000.0000.0000.000
188A859LEU 00.0580.02118.1300.1510.1510.0000.0000.0000.000
189A860THR 00.0350.00717.2380.1400.1400.0000.0000.0000.000
190A861LYS 10.7680.88817.784-1.021-1.0210.0000.0000.0000.000
191A862LEU 00.0340.02613.4470.0780.0780.0000.0000.0000.000
192A863LEU 00.0270.03313.1840.2900.2900.0000.0000.0000.000
193A864ASP -1-0.704-0.82413.0261.5301.5300.0000.0000.0000.000
194A865SER 0-0.111-0.04712.5640.1010.1010.0000.0000.0000.000
195A866VAL 00.0460.0267.3190.1730.1730.0000.0000.0000.000
196A867GLN 00.0310.0168.8920.4360.4360.0000.0000.0000.000
197A868PRO 0-0.006-0.00111.0030.0820.0820.0000.0000.0000.000
198A869ILE 00.0080.0165.771-0.122-0.1220.0000.0000.0000.000
199A870ALA 00.0640.0186.4160.2890.2890.0000.0000.0000.000
200A871ARG 10.7040.8796.535-1.309-1.3090.0000.0000.0000.000
201A872GLU -1-0.715-0.8247.9411.3851.3850.0000.0000.0000.000
202A873LEU 00.0020.0012.819-2.784-0.9450.271-0.575-1.5350.005
203A874HIS 00.0070.0152.431-6.266-3.1692.018-1.491-3.6240.012
204A875GLN 00.0080.0164.057-1.464-1.2550.000-0.015-0.1930.000
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