FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: G6YZ1

Calculation Name: 4EN2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EN2

Chain ID: B

ChEMBL ID:

UniProt ID: P35585

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 149
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1500115.846429
FMO2-HF: Nuclear repulsion 1439515.021729
FMO2-HF: Total energy -60600.824699
FMO2-MP2: Total energy -60780.718295


3D Structure
Snapshot
 
Ligand structure

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.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(B:6:SER)


Summations of interaction energy for fragment #1(B:6:SER)
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.
-13.108-9.0898.94-6.077-6.883-0.005
Interaction energy analysis for fragmet #1(B:6:SER)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.009
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].
3B8SER00.0510.0342.651-5.811-2.3080.649-1.843-2.3100.011
4B9SER00.0980.0491.957-8.801-9.3038.280-3.938-3.839-0.015
5B10VAL0-0.029-0.0113.3831.6322.3670.013-0.261-0.487-0.001
6B11ILE0-0.013-0.0145.8190.5990.5990.0000.0000.0000.000
7B12GLY00.0130.0156.6010.2550.2550.0000.0000.0000.000
8B13TRP00.009-0.0097.6350.1690.1690.0000.0000.0000.000
9B14PRO0-0.011-0.0029.2190.2140.2140.0000.0000.0000.000
10B15ALA00.0380.02711.8740.1180.1180.0000.0000.0000.000
11B16VAL0-0.010-0.00510.1360.1040.1040.0000.0000.0000.000
12B17ARG10.8960.96512.8600.9700.9700.0000.0000.0000.000
13B18GLU-1-0.886-0.94114.550-0.300-0.3000.0000.0000.0000.000
14B19ARG10.9760.98014.4120.4870.4870.0000.0000.0000.000
15B20MET0-0.061-0.01515.105-0.005-0.0050.0000.0000.0000.000
16B21ARG10.9440.96718.2610.5700.5700.0000.0000.0000.000
17B22ARG10.8700.93720.7190.3360.3360.0000.0000.0000.000
18B23ALA0-0.0250.00021.6300.0300.0300.0000.0000.0000.000
19B24GLU-1-0.862-0.94323.250-0.233-0.2330.0000.0000.0000.000
20B25PRO0-0.082-0.03825.515-0.014-0.0140.0000.0000.0000.000
21B26ALA0-0.0070.00526.5140.0010.0010.0000.0000.0000.000
22B64GLU-1-0.969-1.00328.096-0.079-0.0790.0000.0000.0000.000
23B65GLU-1-0.967-0.96925.386-0.017-0.0170.0000.0000.0000.000
24B66VAL0-0.029-0.02126.164-0.011-0.0110.0000.0000.0000.000
25B67GLY0-0.014-0.00526.0040.0110.0110.0000.0000.0000.000
26B68PHE0-0.037-0.02221.529-0.011-0.0110.0000.0000.0000.000
27B69PRO00.0120.01819.9500.0110.0110.0000.0000.0000.000
28B70VAL00.0440.01518.759-0.016-0.0160.0000.0000.0000.000
29B71THR0-0.018-0.01014.685-0.001-0.0010.0000.0000.0000.000
30B72PRO00.0270.00117.5530.0050.0050.0000.0000.0000.000
31B73GLN00.002-0.00717.5450.0720.0720.0000.0000.0000.000
32B74VAL0-0.0280.00412.4630.0340.0340.0000.0000.0000.000
33B75PRO00.0050.01613.038-0.066-0.0660.0000.0000.0000.000
34B76LEU0-0.028-0.00513.860-0.016-0.0160.0000.0000.0000.000
35B77ARG10.8700.9329.4010.1070.1070.0000.0000.0000.000
36B78PRO00.0970.05414.987-0.055-0.0550.0000.0000.0000.000
37B79MET0-0.0340.00210.438-0.035-0.0350.0000.0000.0000.000
38B80THR00.0090.00611.9810.0280.0280.0000.0000.0000.000
39B81TYR00.022-0.03313.679-0.134-0.1340.0000.0000.0000.000
40B82LYS11.0060.9898.6700.6480.6480.0000.0000.0000.000
41B83ALA0-0.0240.0079.162-0.179-0.1790.0000.0000.0000.000
42B84ALA00.0560.0209.527-0.344-0.3440.0000.0000.0000.000
43B85VAL00.0430.05111.963-0.107-0.1070.0000.0000.0000.000
44B86ASP-1-0.934-0.9696.919-1.874-1.8740.0000.0000.0000.000
45B87LEU0-0.036-0.0047.080-0.443-0.4430.0000.0000.0000.000
46B88SER0-0.001-0.0338.4530.0620.0620.0000.0000.0000.000
47B89HIS00.009-0.00910.3860.2050.2050.0000.0000.0000.000
48B90PHE00.0240.0334.547-0.537-0.412-0.001-0.011-0.1130.000
49B91LEU0-0.002-0.0208.2130.1310.1310.0000.0000.0000.000
50B92LYS10.9020.97810.7220.9080.9080.0000.0000.0000.000
51B93GLU-1-0.991-1.0079.025-1.442-1.4420.0000.0000.0000.000
52B94LYS10.8640.9396.5091.8901.8900.0000.0000.0000.000
53B95GLY00.0580.04411.2060.1840.1840.0000.0000.0000.000
54B96GLY0-0.070-0.07113.689-0.118-0.1180.0000.0000.0000.000
55B97LEU00.0340.01614.4130.0490.0490.0000.0000.0000.000
56B98GLU-1-0.859-0.92216.606-0.502-0.5020.0000.0000.0000.000
57B99GLY00.0300.02718.9300.0150.0150.0000.0000.0000.000
58B100LEU0-0.107-0.03117.9250.0360.0360.0000.0000.0000.000
59B101ILE00.0530.01721.596-0.006-0.0060.0000.0000.0000.000
60B102HIS0-0.036-0.02621.0030.0090.0090.0000.0000.0000.000
61B103SER00.0390.01522.4250.0260.0260.0000.0000.0000.000
62B104GLN00.0680.03021.981-0.024-0.0240.0000.0000.0000.000
63B105ARG10.9991.01421.4320.2360.2360.0000.0000.0000.000
64B106ARG10.8660.93319.4750.3590.3590.0000.0000.0000.000
65B107GLN00.0160.00217.565-0.056-0.0560.0000.0000.0000.000
66B108ASP-1-0.839-0.91016.721-0.425-0.4250.0000.0000.0000.000
67B109ILE0-0.106-0.05114.877-0.023-0.0230.0000.0000.0000.000
68B110LEU0-0.036-0.01411.409-0.089-0.0890.0000.0000.0000.000
69B111ASP-1-0.762-0.89912.258-0.768-0.7680.0000.0000.0000.000
70B112LEU00.0190.00213.3020.0010.0010.0000.0000.0000.000
71B113TRP0-0.0200.0096.340-0.200-0.2000.0000.0000.0000.000
72B114ILE00.0040.0387.571-0.047-0.0470.0000.0000.0000.000
73B115TYR00.0100.0129.5180.1190.1190.0000.0000.0000.000
74B116HIS00.004-0.00911.6450.1370.1370.0000.0000.0000.000
75B117THR0-0.111-0.0976.118-0.026-0.0260.0000.0000.0000.000
76B118GLN0-0.091-0.0573.922-0.707-0.549-0.001-0.024-0.1340.000
77B119GLY00.0070.0117.8060.1100.1100.0000.0000.0000.000
78B120TYR0-0.046-0.0368.4210.1300.1300.0000.0000.0000.000
79B121PHE00.0410.02912.708-0.020-0.0200.0000.0000.0000.000
80B122PRO00.0030.00815.667-0.060-0.0600.0000.0000.0000.000
81B123ASP-1-0.901-0.95516.564-0.308-0.3080.0000.0000.0000.000
82B124TRP0-0.003-0.01112.517-0.016-0.0160.0000.0000.0000.000
83B125GLN00.0030.02415.385-0.019-0.0190.0000.0000.0000.000
84B126ASN00.0240.02218.0410.0330.0330.0000.0000.0000.000
85B127TYR00.006-0.00618.536-0.038-0.0380.0000.0000.0000.000
86B128THR0-0.013-0.00324.0020.0170.0170.0000.0000.0000.000
87B129PRO0-0.015-0.00227.518-0.011-0.0110.0000.0000.0000.000
88B130GLY0-0.0200.01830.201-0.002-0.0020.0000.0000.0000.000
89B131PRO0-0.021-0.04231.9130.0090.0090.0000.0000.0000.000
90B132GLY00.0480.00332.3830.0040.0040.0000.0000.0000.000
91B133VAL0-0.007-0.00926.459-0.013-0.0130.0000.0000.0000.000
92B134ARG10.7300.87625.3980.2830.2830.0000.0000.0000.000
93B135TYR00.0830.01524.188-0.043-0.0430.0000.0000.0000.000
94B136PRO00.0030.02719.8400.0260.0260.0000.0000.0000.000
95B137LEU00.018-0.01621.9000.0190.0190.0000.0000.0000.000
96B138THR0-0.036-0.04416.5540.0410.0410.0000.0000.0000.000
97B139PHE0-0.0160.01118.827-0.052-0.0520.0000.0000.0000.000
98B140GLY00.043-0.00816.074-0.007-0.0070.0000.0000.0000.000
99B141TRP0-0.034-0.02411.982-0.160-0.1600.0000.0000.0000.000
100B142CYS0-0.043-0.02215.2930.1000.1000.0000.0000.0000.000
101B143TYR0-0.034-0.01113.5690.0470.0470.0000.0000.0000.000
102B144LYS10.8730.92118.3380.4150.4150.0000.0000.0000.000
103B145LEU0-0.0100.01321.241-0.019-0.0190.0000.0000.0000.000
104B146VAL00.000-0.01024.1910.0290.0290.0000.0000.0000.000
105B147PRO00.0410.00526.963-0.009-0.0090.0000.0000.0000.000
106B148VAL00.0100.00427.6780.0010.0010.0000.0000.0000.000
107B149GLU-1-0.872-0.93030.594-0.208-0.2080.0000.0000.0000.000
108B150PRO00.003-0.00134.320-0.002-0.0020.0000.0000.0000.000
109B151ASP-1-0.813-0.92636.254-0.153-0.1530.0000.0000.0000.000
110B152LYS10.8800.95534.1140.1940.1940.0000.0000.0000.000
111B153VAL0-0.028-0.00530.431-0.012-0.0120.0000.0000.0000.000
112B154GLU-1-0.935-0.95332.809-0.195-0.1950.0000.0000.0000.000
113B155GLU-1-0.944-0.99435.161-0.167-0.1670.0000.0000.0000.000
114B156ALA0-0.061-0.03530.220-0.004-0.0040.0000.0000.0000.000
115B157ASN0-0.027-0.01030.239-0.032-0.0320.0000.0000.0000.000
116B158LYS10.9090.96231.3080.1630.1630.0000.0000.0000.000
117B159GLY0-0.030-0.00433.4220.0030.0030.0000.0000.0000.000
118B160GLU-1-0.960-0.96628.437-0.266-0.2660.0000.0000.0000.000
119B161ASN0-0.0140.00129.819-0.013-0.0130.0000.0000.0000.000
120B175ASP-1-0.908-0.95136.692-0.150-0.1500.0000.0000.0000.000
121B176PRO00.000-0.03032.283-0.007-0.0070.0000.0000.0000.000
122B177GLU-1-0.914-0.96631.785-0.188-0.1880.0000.0000.0000.000
123B178ARG10.9040.95532.4240.1520.1520.0000.0000.0000.000
124B179GLU-1-0.848-0.88631.732-0.223-0.2230.0000.0000.0000.000
125B180VAL00.0370.02428.972-0.015-0.0150.0000.0000.0000.000
126B181LEU0-0.029-0.00826.307-0.002-0.0020.0000.0000.0000.000
127B182GLU-1-0.857-0.95223.724-0.378-0.3780.0000.0000.0000.000
128B183TRP0-0.0140.00717.9860.0040.0040.0000.0000.0000.000
129B184ARG10.8660.93520.9380.3590.3590.0000.0000.0000.000
130B185PHE0-0.058-0.04914.4680.0030.0030.0000.0000.0000.000
131B186ASP-1-0.814-0.90218.925-0.348-0.3480.0000.0000.0000.000
132B187SER00.0600.02218.387-0.004-0.0040.0000.0000.0000.000
133B188ARG10.9060.95219.5470.3230.3230.0000.0000.0000.000
134B189LEU00.0220.02420.0250.0280.0280.0000.0000.0000.000
135B190ALA0-0.035-0.01217.415-0.003-0.0030.0000.0000.0000.000
136B191PHE0-0.041-0.00219.2130.0160.0160.0000.0000.0000.000
137B192HIS0-0.001-0.00122.6700.0160.0160.0000.0000.0000.000
138B193HIS0-0.042-0.02123.100-0.008-0.0080.0000.0000.0000.000
139B194VAL00.0650.02224.8040.0200.0200.0000.0000.0000.000
140B195ALA0-0.001-0.00225.1080.0240.0240.0000.0000.0000.000
141B196ARG10.9100.96126.8960.2360.2360.0000.0000.0000.000
142B197GLU-1-0.890-0.94928.470-0.199-0.1990.0000.0000.0000.000
143B198LEU0-0.029-0.02029.0990.0130.0130.0000.0000.0000.000
144B199HIS10.8450.93730.0770.2190.2190.0000.0000.0000.000
145B200PRO00.0830.04730.751-0.008-0.0080.0000.0000.0000.000
146B201GLU-1-0.832-0.93231.964-0.174-0.1740.0000.0000.0000.000
147B202TYR0-0.077-0.04827.8720.0010.0010.0000.0000.0000.000
148B203PHE0-0.063-0.02824.368-0.008-0.0080.0000.0000.0000.000
149B204LYS10.9310.99929.1330.1520.1520.0000.0000.0000.000