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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: 7J5ZK

Calculation Name: 3B5R-A-MD59-10400ps

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 -12791233.692882
FMO2-HF: Nuclear repulsion 12551135.293925
FMO2-HF: Total energy -240098.398957
FMO2-MP2: Total energy -240737.819205


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.
-125.360-82.90387.415-37.912-91.964-0.033


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.
-125.36-82.90387.415-37.912-91.9640.033
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 : 0.033 / q_NPA : -0.024
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 00.0700.02626.754-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.016-0.00720.3090.0550.0550.0000.0000.0000.000
3A674LEU 0-0.018-0.02020.2470.0640.0640.0000.0000.0000.000
4A675ASN 00.0520.06021.0630.1100.1100.0000.0000.0000.000
5A676VAL 0-0.0280.00820.7480.0070.0070.0000.0000.0000.000
6A677LEU 00.0020.00217.1680.0310.0310.0000.0000.0000.000
7A678GLU -1-0.662-0.75316.5231.0421.0420.0000.0000.0000.000
8A679ALA 0-0.0120.01517.3480.0250.0250.0000.0000.0000.000
9A680ILE 0-0.0250.01115.828-0.052-0.0520.0000.0000.0000.000
10A681GLU -1-0.674-0.76210.3842.7162.7160.0000.0000.0000.000
11A682PRO 00.0030.0199.731-0.166-0.1660.0000.0000.0000.000
12A683GLY 00.0250.03211.1750.3760.3760.0000.0000.0000.000
13A684VAL 0-0.0270.0069.9380.3510.3510.0000.0000.0000.000
14A685VAL 0-0.0120.0166.509-0.500-0.5000.0000.0000.0000.000
15A686CYS 0-0.0140.0067.1930.5470.5470.0000.0000.0000.000
16A687ALA 00.007-0.0076.602-0.677-0.6770.0000.0000.0000.000
17A688GLY 00.0210.0307.767-0.408-0.4080.0000.0000.0000.000
18A689HIS 10.8020.9059.5502.4832.4830.0000.0000.0000.000
19A690ASP -1-0.750-0.83111.520-0.783-0.7830.0000.0000.0000.000
20A691ASN 0-0.046-0.03812.741-0.064-0.0640.0000.0000.0000.000
21A692ASN 00.0550.05616.1030.2760.2760.0000.0000.0000.000
22A693GLN 00.0070.04416.1690.1190.1190.0000.0000.0000.000
23A694PRO 0-0.0240.00916.629-0.036-0.0360.0000.0000.0000.000
24A695ASP -1-0.747-0.82412.690-1.102-1.1020.0000.0000.0000.000
25A696SER 0-0.011-0.01312.1080.1300.1300.0000.0000.0000.000
26A697PHE 00.0260.0177.090-0.406-0.4060.0000.0000.0000.000
27A698ALA 00.0280.0117.930-0.789-0.7890.0000.0000.0000.000
28A699ALA 00.0000.0128.406-0.879-0.8790.0000.0000.0000.000
29A700LEU 0-0.024-0.0047.013-0.259-0.2590.0000.0000.0000.000
30A701LEU 00.0250.0142.392-1.553-1.3611.358-0.199-1.351-0.001
31A702SER 0-0.0100.0013.948-4.042-3.8580.001-0.065-0.1200.000
32A703SER 00.0280.0146.2290.1940.1940.0000.0000.0000.000
33A704LEU 0-0.045-0.0042.438-4.633-0.7483.510-1.780-5.6140.012
34A705ASN 00.0030.0131.640-35.029-39.14724.048-10.450-9.480-0.080
35A706GLU -1-0.665-0.7652.983-1.912-2.8010.1401.325-0.5760.001
36A707LEU 0-0.016-0.0012.302-0.7520.8560.695-0.447-1.8550.000
37A708GLY 00.0360.0042.523-1.7450.3121.178-1.171-2.065-0.006
38A709GLU -1-0.687-0.8023.003-0.660-1.2540.2290.983-0.6180.001
39A710ARG 10.7630.8606.4364.2454.2450.0000.0000.0000.000
40A711GLN 0-0.027-0.0392.085-9.475-9.1887.290-2.922-4.656-0.011
41A712LEU 00.0050.0175.2981.3941.3940.0000.0000.0000.000
42A713VAL 00.0280.0187.4650.7950.7950.0000.0000.0000.000
43A714HIS 10.8330.9119.2690.7170.7170.0000.0000.0000.000
44A715VAL 0-0.0130.0007.7270.4340.4340.0000.0000.0000.000
45A716VAL 00.0170.0049.5990.2360.2360.0000.0000.0000.000
46A717LYS 10.7800.89611.8370.7130.7130.0000.0000.0000.000
47A718TRP 00.0110.00411.8030.1490.1490.0000.0000.0000.000
48A719ALA 00.0150.00712.5820.0310.0310.0000.0000.0000.000
49A720LYS 10.8390.90714.6120.1710.1710.0000.0000.0000.000
50A721ALA 0-0.0090.01417.196-0.027-0.0270.0000.0000.0000.000
51A722LEU 00.0170.02715.8450.0590.0590.0000.0000.0000.000
52A723PRO 00.0200.01619.235-0.080-0.0800.0000.0000.0000.000
53A724GLY 00.0350.02821.5970.0620.0620.0000.0000.0000.000
54A725PHE 00.0240.01613.976-0.031-0.0310.0000.0000.0000.000
55A726ARG 10.7800.87619.531-0.113-0.1130.0000.0000.0000.000
56A727ASN 00.0220.01521.496-0.009-0.0090.0000.0000.0000.000
57A728LEU 0-0.0060.02217.011-0.005-0.0050.0000.0000.0000.000
58A729HIS 10.8680.95219.521-0.183-0.1830.0000.0000.0000.000
59A730VAL 00.0220.02518.1000.0280.0280.0000.0000.0000.000
60A731ASP -1-0.731-0.83015.891-0.023-0.0230.0000.0000.0000.000
61A732ASP -1-0.713-0.82414.4230.3770.3770.0000.0000.0000.000
62A733GLN 00.0000.01813.7640.0270.0270.0000.0000.0000.000
63A734MET 00.0100.02710.986-0.018-0.0180.0000.0000.0000.000
64A735ALA 0-0.0080.0039.820-0.035-0.0350.0000.0000.0000.000
65A736VAL 0-0.0070.0029.0500.1790.1790.0000.0000.0000.000
66A737ILE 00.0000.0137.9140.2250.2250.0000.0000.0000.000
67A738GLN 00.024-0.0015.8030.1820.1820.0000.0000.0000.000
68A739TYR 0-0.011-0.0244.3120.0940.4670.009-0.084-0.2990.000
69A740SER 00.010-0.0036.2250.6470.6470.0000.0000.0000.000
70A741TRP 00.0150.0092.499-6.855-4.1376.505-2.000-7.223-0.024
71A742MET 0-0.0170.0072.676-5.229-1.4286.044-2.199-7.6470.023
72A743GLY 00.0360.0053.9891.7472.0150.002-0.038-0.2320.000
73A744LEU 0-0.047-0.0236.1580.6420.6420.0000.0000.0000.000
74A745MET 0-0.0560.0112.246-5.330-1.7204.574-1.766-6.4180.013
75A746VAL 00.0200.0132.6572.2445.5482.715-2.058-3.9610.013
76A747PHE 0-0.005-0.0093.221-0.148-0.4800.1340.571-0.3740.003
77A748ALA 00.0210.0045.404-0.804-0.8040.0000.0000.0000.000
78A749MET 0-0.0230.0222.500-5.817-3.5733.247-1.621-3.8710.016
79A750GLY 00.0520.0324.404-2.994-2.7920.004-0.055-0.1510.000
80A751TRP 00.0160.0077.371-1.031-1.0310.0000.0000.0000.000
81A752ARG 10.7980.9082.366-16.709-17.0292.408-0.669-1.4180.010
82A753SER 0-0.008-0.0236.872-1.058-1.0580.0000.0000.0000.000
83A754PHE 0-0.0400.0079.602-0.718-0.7180.0000.0000.0000.000
84A755THR 0-0.001-0.02111.450-0.377-0.3770.0000.0000.0000.000
85A756ASN 00.0140.02910.232-0.557-0.5570.0000.0000.0000.000
86A757VAL 00.0220.02611.750-0.297-0.2970.0000.0000.0000.000
87A758ASN 00.0170.02614.509-0.037-0.0370.0000.0000.0000.000
88A759SER 0-0.006-0.02611.854-0.016-0.0160.0000.0000.0000.000
89A760ARG 10.8010.91912.915-0.865-0.8650.0000.0000.0000.000
90A761MET 0-0.042-0.00711.573-0.341-0.3410.0000.0000.0000.000
91A762LEU 0-0.0150.0035.7740.2480.2480.0000.0000.0000.000
92A763TYR 00.006-0.0157.215-0.915-0.9150.0000.0000.0000.000
93A764PHE 00.0170.0062.828-2.0801.8962.040-1.428-4.5880.011
94A765ALA 00.0510.0314.1451.1131.4960.006-0.069-0.3200.000
95A766PRO 00.0480.0347.009-0.174-0.1740.0000.0000.0000.000
96A767ASP -1-0.729-0.8369.254-1.533-1.5330.0000.0000.0000.000
97A768LEU 0-0.043-0.0195.464-0.560-0.5600.0000.0000.0000.000
98A769VAL 0-0.0020.0138.2340.6470.6470.0000.0000.0000.000
99A770PHE 00.017-0.0026.830-0.448-0.4480.0000.0000.0000.000
100A771ASN 00.0250.00910.2780.3180.3180.0000.0000.0000.000
101A772GLU -1-0.641-0.76412.6500.8840.8840.0000.0000.0000.000
102A773TYR 0-0.077-0.02914.625-0.110-0.1100.0000.0000.0000.000
103A774ARG 10.7640.87810.5080.3720.3720.0000.0000.0000.000
104A775MET 0-0.0040.0209.284-0.295-0.2950.0000.0000.0000.000
105A776HIS 10.8270.92310.4510.2230.2230.0000.0000.0000.000
106A777LYS 10.8060.92011.6730.9480.9480.0000.0000.0000.000
107A778SER 00.030-0.0015.986-0.195-0.1950.0000.0000.0000.000
108A779ARG 10.8050.9066.8201.4911.4910.0000.0000.0000.000
109A780MET 00.0310.0582.454-3.748-2.3961.546-0.758-2.1390.012
110A781TYR 00.012-0.0057.7110.8900.8900.0000.0000.0000.000
111A782SER 0-0.008-0.00310.9140.2730.2730.0000.0000.0000.000
112A783GLN 00.0390.0216.1810.0630.0630.0000.0000.0000.000
113A784CYS 0-0.019-0.0136.8930.7660.7660.0000.0000.0000.000
114A785VAL 00.0150.0147.8210.2600.2600.0000.0000.0000.000
115A786ARG 10.7850.8749.154-1.949-1.9490.0000.0000.0000.000
116A787MET 0-0.0160.0003.408-0.6530.8500.722-0.797-1.4280.008
117A788ARG 10.8840.9437.449-1.504-1.5040.0000.0000.0000.000
118A789HIS 10.7880.8919.880-2.050-2.0500.0000.0000.0000.000
119A790LEU 00.0030.0017.492-0.167-0.1670.0000.0000.0000.000
120A791SER 00.020-0.0199.0780.0100.0100.0000.0000.0000.000
121A792GLN 00.0160.02010.664-0.466-0.4660.0000.0000.0000.000
122A793GLU -1-0.717-0.79113.8281.4591.4590.0000.0000.0000.000
123A794PHE 00.0070.0109.489-0.263-0.2630.0000.0000.0000.000
124A795GLY 00.0440.03314.856-0.184-0.1840.0000.0000.0000.000
125A796TRP 0-0.088-0.03516.588-0.140-0.1400.0000.0000.0000.000
126A797LEU 00.0240.01917.476-0.145-0.1450.0000.0000.0000.000
127A798GLN 0-0.0340.00019.932-0.084-0.0840.0000.0000.0000.000
128A799ILE 0-0.0290.00815.611-0.079-0.0790.0000.0000.0000.000
129A800THR 00.023-0.01017.9900.0360.0360.0000.0000.0000.000
130A801PRO 00.012-0.00416.0340.1420.1420.0000.0000.0000.000
131A802GLN 00.0160.01416.5430.1240.1240.0000.0000.0000.000
132A803GLU -1-0.700-0.78418.4951.3081.3080.0000.0000.0000.000
133A804PHE 00.0060.0079.1470.0310.0310.0000.0000.0000.000
134A805LEU 0-0.0100.00113.6590.1740.1740.0000.0000.0000.000
135A806CYS 00.0350.03015.055-0.058-0.0580.0000.0000.0000.000
136A807MET 0-0.050-0.00414.084-0.033-0.0330.0000.0000.0000.000
137A808LYS 10.7980.8868.646-2.711-2.7110.0000.0000.0000.000
138A809ALA 00.0110.00612.369-0.058-0.0580.0000.0000.0000.000
139A810LEU 00.010-0.00315.244-0.107-0.1070.0000.0000.0000.000
140A811LEU 0-0.0090.0089.186-0.062-0.0620.0000.0000.0000.000
141A812LEU 0-0.0060.02411.1030.0150.0150.0000.0000.0000.000
142A813PHE 00.0310.01412.803-0.151-0.1510.0000.0000.0000.000
143A814SER 0-0.0240.00613.623-0.091-0.0910.0000.0000.0000.000
144A815ILE 0-0.0110.0018.1780.1070.1070.0000.0000.0000.000
145A816ILE 00.0140.02512.198-0.102-0.1020.0000.0000.0000.000
146A817PRO 00.0150.00813.2060.0690.0690.0000.0000.0000.000
147A818VAL 00.0030.02414.692-0.032-0.0320.0000.0000.0000.000
148A819ASP -1-0.743-0.81117.8270.3330.3330.0000.0000.0000.000
149A820GLY 00.0420.04718.226-0.057-0.0570.0000.0000.0000.000
150A821LEU 0-0.019-0.00414.434-0.030-0.0300.0000.0000.0000.000
151A822LYS 10.7850.89418.176-0.156-0.1560.0000.0000.0000.000
152A823ASN 0-0.0270.01320.347-0.060-0.0600.0000.0000.0000.000
153A824GLN 00.0090.01518.6150.0270.0270.0000.0000.0000.000
154A825LYS 10.8430.92521.760-0.261-0.2610.0000.0000.0000.000
155A826PHE 00.0120.01222.8290.0270.0270.0000.0000.0000.000
156A827PHE 00.0190.01915.2510.0310.0310.0000.0000.0000.000
157A828ASP -1-0.689-0.81220.5240.6530.6530.0000.0000.0000.000
158A829GLU -1-0.740-0.79522.7040.4880.4880.0000.0000.0000.000
159A830LEU 0-0.0010.02619.2520.0270.0270.0000.0000.0000.000
160A831ARG 10.8160.88917.678-1.068-1.0680.0000.0000.0000.000
161A832MET 0-0.0160.00421.1020.0490.0490.0000.0000.0000.000
162A833ASN 0-0.001-0.00724.564-0.007-0.0070.0000.0000.0000.000
163A834TYR 00.043-0.00919.4670.0530.0530.0000.0000.0000.000
164A835ILE 0-0.025-0.00621.5200.0690.0690.0000.0000.0000.000
165A836LYS 10.8150.91522.834-0.722-0.7220.0000.0000.0000.000
166A837GLU -1-0.710-0.78022.7430.6770.6770.0000.0000.0000.000
167A838LEU 00.0550.01218.9340.0180.0180.0000.0000.0000.000
168A839ASP -1-0.721-0.81322.5310.8050.8050.0000.0000.0000.000
169A840ARG 10.8100.91725.952-0.633-0.6330.0000.0000.0000.000
170A841ILE 00.0000.00521.080-0.025-0.0250.0000.0000.0000.000
171A842ILE 0-0.0300.00722.5540.0020.0020.0000.0000.0000.000
172A843ALA 00.0330.01025.777-0.029-0.0290.0000.0000.0000.000
173A844CYS 0-0.088-0.01127.037-0.059-0.0590.0000.0000.0000.000
174A845LYS 10.8670.94328.525-0.577-0.5770.0000.0000.0000.000
175A846ARG 10.8000.88925.154-0.876-0.8760.0000.0000.0000.000
176A847LYS 10.8300.93432.048-0.404-0.4040.0000.0000.0000.000
177A848ASN 0-0.0070.00434.389-0.014-0.0140.0000.0000.0000.000
178A849PRO 00.0790.03233.1350.0400.0400.0000.0000.0000.000
179A850THR 00.0170.00732.1030.0240.0240.0000.0000.0000.000
180A851SER 0-0.040-0.01630.3040.0540.0540.0000.0000.0000.000
181A852CYS 00.0130.01128.2520.0620.0620.0000.0000.0000.000
182A853SER 00.0340.01627.2200.0620.0620.0000.0000.0000.000
183A854ARG 10.8440.91126.453-0.684-0.6840.0000.0000.0000.000
184A855ARG 10.7700.86921.257-1.141-1.1410.0000.0000.0000.000
185A856PHE 00.0430.02122.6430.1050.1050.0000.0000.0000.000
186A857TYR 0-0.0270.01022.2630.0860.0860.0000.0000.0000.000
187A858GLN 00.0100.00320.8640.0870.0870.0000.0000.0000.000
188A859LEU 00.0440.00918.0280.1470.1470.0000.0000.0000.000
189A860THR 00.0270.00017.2410.1390.1390.0000.0000.0000.000
190A861LYS 10.7600.89417.816-0.989-0.9890.0000.0000.0000.000
191A862LEU 00.0370.02513.6510.0990.0990.0000.0000.0000.000
192A863LEU 00.0320.03313.0480.3050.3050.0000.0000.0000.000
193A864ASP -1-0.706-0.82513.0901.5911.5910.0000.0000.0000.000
194A865SER 0-0.103-0.04612.7990.0820.0820.0000.0000.0000.000
195A866VAL 00.0400.0277.4800.1600.1600.0000.0000.0000.000
196A867GLN 00.0210.0248.9210.5220.5220.0000.0000.0000.000
197A868PRO 0-0.022-0.01310.7700.1540.1540.0000.0000.0000.000
198A869ILE 0-0.0100.0045.814-0.112-0.1120.0000.0000.0000.000
199A870ALA 00.0540.0206.3120.3660.3660.0000.0000.0000.000
200A871ARG 10.7850.8896.588-1.409-1.4090.0000.0000.0000.000
201A872GLU -1-0.755-0.8417.7601.2941.2940.0000.0000.0000.000
202A873LEU 00.0160.0072.877-2.787-1.0630.203-0.508-1.4190.004
203A874HIS 0-0.0040.0052.404-6.012-2.6102.071-1.646-3.8280.015
204A875GLN 0-0.0060.0043.981-1.359-1.1450.000-0.015-0.1980.000
205A876PHE 0-0.0030.0042.921-0.973-0.3290.071-0.102-0.6130.001
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