FMO DATABASE

FMODB ID: RM458

Calculation Name: 4L9D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether

Ligand 3-letter code: PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L9D

Chain ID: A

ChEMBL ID:

UniProt ID: C3LUP3

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	82
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-491687.379237
FMO2-HF: Nuclear repulsion	460743.930633
FMO2-HF: Total energy	-30943.448604
FMO2-MP2: Total energy	-31034.385743

3D Structure Molmil

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:757:ILE)

Summations of interaction energy for fragment #1(A:757:ILE)

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.
-203.96	-200.379	0.032	-1.646	-1.968	-0.009

Interaction energy analysis for fragmet #1(A:757:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.885

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

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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].
3	A	759	PRO	0	0.050	0.048	3.849	-0.704	1.398	-0.021	-0.938	-1.143	-0.003
4	A	760	VAL	0	-0.096	-0.054	2.869	-19.818	-18.725	0.055	-0.604	-0.545	-0.005
5	A	761	ALA	0	0.024	0.013	4.879	8.108	8.174	-0.001	-0.004	-0.061	0.000
71	A	827	ASP	-1	-0.872	-0.907	4.016	-65.236	-64.916	-0.001	-0.100	-0.219	-0.001
6	A	762	ARG	1	0.837	0.887	7.929	25.099	25.099	0.000	0.000	0.000	0.000
7	A	763	PHE	0	-0.029	-0.014	10.511	1.231	1.231	0.000	0.000	0.000	0.000
8	A	764	GLU	-1	-0.932	-0.945	14.321	-17.996	-17.996	0.000	0.000	0.000	0.000
9	A	765	LEU	0	-0.021	-0.018	17.593	0.408	0.408	0.000	0.000	0.000	0.000
10	A	766	LYS	1	0.834	0.913	20.933	11.350	11.350	0.000	0.000	0.000	0.000
11	A	767	VAL	0	-0.002	0.001	24.530	0.117	0.117	0.000	0.000	0.000	0.000
12	A	768	GLU	-1	-0.887	-0.940	26.857	-10.014	-10.014	0.000	0.000	0.000	0.000
13	A	769	GLY	0	0.017	0.020	30.638	0.164	0.164	0.000	0.000	0.000	0.000
14	A	770	LEU	0	0.009	0.000	30.714	-0.297	-0.297	0.000	0.000	0.000	0.000
15	A	771	SER	0	-0.016	-0.012	29.542	-0.336	-0.336	0.000	0.000	0.000	0.000
16	A	772	VAL	0	0.016	0.000	23.051	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	773	MET	0	0.005	0.014	24.696	0.144	0.144	0.000	0.000	0.000	0.000
18	A	774	SER	0	0.002	-0.016	19.082	-0.503	-0.503	0.000	0.000	0.000	0.000
19	A	775	GLN	0	0.003	0.007	18.056	0.590	0.590	0.000	0.000	0.000	0.000
20	A	776	ASN	0	-0.001	0.002	13.486	-2.137	-2.137	0.000	0.000	0.000	0.000
21	A	777	THR	0	-0.018	-0.018	13.698	0.097	0.097	0.000	0.000	0.000	0.000
22	A	778	SER	0	0.037	0.023	9.628	-1.922	-1.922	0.000	0.000	0.000	0.000
23	A	779	SER	0	-0.074	-0.030	7.431	3.149	3.149	0.000	0.000	0.000	0.000
24	A	780	ASP	-1	-0.785	-0.937	7.137	-45.336	-45.336	0.000	0.000	0.000	0.000
25	A	781	SER	0	-0.078	-0.033	5.182	2.134	2.134	0.000	0.000	0.000	0.000
26	A	782	ASP	-1	-0.949	-0.978	6.007	-31.571	-31.571	0.000	0.000	0.000	0.000
27	A	783	GLY	0	0.048	0.041	7.803	1.685	1.685	0.000	0.000	0.000	0.000
28	A	784	ASN	0	-0.093	-0.041	10.490	0.917	0.917	0.000	0.000	0.000	0.000
29	A	785	ILE	0	0.007	-0.006	8.870	0.222	0.222	0.000	0.000	0.000	0.000
30	A	786	VAL	0	-0.031	-0.010	12.391	1.861	1.861	0.000	0.000	0.000	0.000
31	A	787	SER	0	-0.083	-0.034	14.330	1.610	1.610	0.000	0.000	0.000	0.000
32	A	788	TYR	0	0.048	0.014	13.460	-1.462	-1.462	0.000	0.000	0.000	0.000
33	A	789	LEU	0	-0.034	-0.010	14.685	1.441	1.441	0.000	0.000	0.000	0.000
34	A	790	TRP	0	-0.001	0.001	15.429	-1.254	-1.254	0.000	0.000	0.000	0.000
35	A	791	ASP	-1	-0.866	-0.939	17.683	-14.769	-14.769	0.000	0.000	0.000	0.000
36	A	792	PHE	0	0.009	-0.005	19.107	-0.449	-0.449	0.000	0.000	0.000	0.000
37	A	793	GLY	0	0.048	0.041	21.325	0.462	0.462	0.000	0.000	0.000	0.000
38	A	794	ASN	0	-0.057	-0.053	22.344	0.169	0.169	0.000	0.000	0.000	0.000
39	A	795	GLY	0	-0.007	0.003	24.486	0.518	0.518	0.000	0.000	0.000	0.000
40	A	796	GLN	0	-0.028	0.005	25.393	0.004	0.004	0.000	0.000	0.000	0.000
41	A	797	THR	0	0.016	0.003	21.041	-0.343	-0.343	0.000	0.000	0.000	0.000
42	A	798	SER	0	-0.028	-0.019	20.878	0.451	0.451	0.000	0.000	0.000	0.000
43	A	799	THR	0	0.013	0.006	19.268	-0.615	-0.615	0.000	0.000	0.000	0.000
44	A	800	GLU	-1	-0.885	-0.933	19.558	-13.370	-13.370	0.000	0.000	0.000	0.000
45	A	801	ALA	0	0.043	0.013	17.523	-0.677	-0.677	0.000	0.000	0.000	0.000
46	A	802	ALA	0	-0.015	-0.018	17.385	-1.119	-1.119	0.000	0.000	0.000	0.000
47	A	803	PRO	0	0.030	0.058	19.648	0.749	0.749	0.000	0.000	0.000	0.000
48	A	804	THR	0	-0.024	-0.021	22.744	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	805	TRP	0	-0.018	-0.008	20.163	0.165	0.165	0.000	0.000	0.000	0.000
50	A	806	SER	0	-0.017	-0.014	26.899	0.275	0.275	0.000	0.000	0.000	0.000
51	A	807	TYR	0	-0.038	-0.018	23.562	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	808	THR	0	0.007	-0.006	30.279	0.187	0.187	0.000	0.000	0.000	0.000
53	A	809	LYS	1	0.928	0.966	32.571	9.351	9.351	0.000	0.000	0.000	0.000
54	A	810	ALA	0	0.074	0.063	31.804	-0.351	-0.351	0.000	0.000	0.000	0.000
55	A	811	GLY	0	-0.033	-0.026	30.471	0.150	0.150	0.000	0.000	0.000	0.000
56	A	812	SER	0	-0.035	-0.022	24.773	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	813	TYR	0	-0.032	-0.026	24.163	0.227	0.227	0.000	0.000	0.000	0.000
58	A	814	SER	0	-0.015	-0.021	18.955	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	815	VAL	0	-0.003	0.023	17.685	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	816	THR	0	0.030	-0.005	13.795	-1.063	-1.063	0.000	0.000	0.000	0.000
61	A	817	LEU	0	-0.022	-0.001	12.100	1.037	1.037	0.000	0.000	0.000	0.000
62	A	818	THR	0	0.000	-0.013	10.811	-1.628	-1.628	0.000	0.000	0.000	0.000
63	A	819	VAL	0	-0.034	-0.024	8.197	2.218	2.218	0.000	0.000	0.000	0.000
64	A	820	THR	0	0.003	-0.017	9.459	-2.731	-2.731	0.000	0.000	0.000	0.000
65	A	821	ASP	-1	-0.746	-0.867	8.750	-31.318	-31.318	0.000	0.000	0.000	0.000
66	A	822	ASP	-1	-0.894	-0.959	11.473	-21.943	-21.943	0.000	0.000	0.000	0.000
67	A	823	LYS	1	0.731	0.857	6.830	39.354	39.354	0.000	0.000	0.000	0.000
68	A	824	GLY	0	-0.033	-0.005	12.308	0.746	0.746	0.000	0.000	0.000	0.000
69	A	825	ASP	-1	-0.872	-0.908	6.583	-35.860	-35.860	0.000	0.000	0.000	0.000
70	A	826	SER	0	-0.021	-0.030	7.546	2.688	2.688	0.000	0.000	0.000	0.000
72	A	828	THR	0	-0.039	-0.036	6.378	7.798	7.798	0.000	0.000	0.000	0.000
73	A	829	HIS	0	0.025	0.040	8.392	-2.812	-2.812	0.000	0.000	0.000	0.000
74	A	830	GLN	0	-0.035	-0.039	10.270	2.339	2.339	0.000	0.000	0.000	0.000
75	A	831	GLN	0	-0.006	0.008	13.910	-0.601	-0.601	0.000	0.000	0.000	0.000
76	A	832	THR	0	-0.004	0.006	16.893	0.739	0.739	0.000	0.000	0.000	0.000
77	A	833	ILE	0	-0.024	0.001	20.183	0.129	0.129	0.000	0.000	0.000	0.000
78	A	834	LYS	1	0.925	0.954	23.129	11.808	11.808	0.000	0.000	0.000	0.000
79	A	835	VAL	0	0.007	0.010	26.621	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	836	ASP	-1	-0.889	-0.955	29.155	-9.010	-9.010	0.000	0.000	0.000	0.000
81	A	837	THR	0	-0.047	-0.035	32.978	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	838	PRO	-1	-0.942	-0.958	36.325	-7.958	-7.958	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:757:ILE)