FMO DATABASE

FMODB ID: NLVVQ

Calculation Name: 1FE0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sucrose | sulfate ion | cadmium ion

Ligand 3-letter code: SUC | SO4 | CD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FE0

Chain ID: A

ChEMBL ID:

UniProt ID: O00244

Base Structure: X-ray

Registration Date: 2025-10-05

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-370277.040075
FMO2-HF: Nuclear repulsion	344392.83517
FMO2-HF: Total energy	-25884.204905
FMO2-MP2: Total energy	-25956.594949

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-109.966	-104.063	2.658	-3.277	-5.285	-0.034

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.914

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 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	4	HIS	0	0.064	0.044	3.862	4.910	6.693	-0.007	-0.678	-1.098	-0.002
42	A	43	GLU	-1	-0.839	-0.906	2.707	-59.926	-58.516	0.107	-0.459	-1.058	-0.005
43	A	44	SER	0	-0.031	-0.043	3.007	10.966	11.615	0.016	-0.193	-0.472	0.000
44	A	45	GLU	-1	-0.916	-0.958	2.252	-59.660	-58.095	2.509	-1.846	-2.228	-0.027
45	A	46	HIS	0	-0.042	-0.013	4.622	3.548	3.652	-0.001	-0.005	-0.098	0.000
66	A	67	LEU	-1	-0.949	-0.954	3.379	-40.109	-39.717	0.034	-0.096	-0.331	0.000
4	A	5	GLU	-1	-0.810	-0.889	5.743	-20.661	-20.661	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.003	-0.013	8.323	0.968	0.968	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.008	0.021	12.288	0.677	0.677	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.007	-0.023	15.262	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.855	-0.910	18.010	-12.358	-12.358	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.047	-0.020	18.251	0.271	0.271	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.013	-0.042	22.760	0.360	0.360	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.008	-0.005	25.954	0.457	0.457	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.072	0.020	25.081	-0.511	-0.511	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.060	0.018	24.479	-0.457	-0.457	0.000	0.000	0.000	0.000
14	A	15	CYS	-1	-0.846	-0.819	22.931	-12.912	-12.912	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.085	0.031	20.256	-0.663	-0.663	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.876	-0.919	19.857	-13.395	-13.395	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.032	-0.018	21.168	-0.366	-0.366	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.023	0.004	15.952	-0.384	-0.384	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.013	-0.013	16.660	-0.555	-0.555	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.853	0.905	17.261	12.235	12.235	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.027	-0.013	16.422	0.019	0.019	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.001	0.005	11.742	-0.607	-0.607	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.013	0.019	13.870	-1.869	-1.869	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.906	0.960	16.215	14.436	14.436	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.049	-0.006	10.935	0.508	0.508	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.054	0.036	13.161	-0.134	-0.134	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.035	0.007	9.757	-1.151	-1.151	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.046	-0.002	7.691	-4.794	-4.794	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.853	0.920	6.433	43.670	43.670	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.021	-0.031	7.897	-3.344	-3.344	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.846	-0.905	10.524	-25.243	-25.243	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.003	-0.019	13.028	-0.506	-0.506	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.805	-0.874	16.219	-15.063	-15.063	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.014	0.002	18.765	0.065	0.065	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.036	-0.025	21.952	0.254	0.254	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.061	-0.047	19.644	0.842	0.842	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.804	0.898	19.778	12.176	12.176	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.879	0.924	15.070	18.881	18.881	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.014	-0.010	12.228	0.493	0.493	0.000	0.000	0.000	0.000
40	A	41	CYS	0	-0.025	-0.004	9.051	-1.212	-1.212	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.032	-0.029	7.001	1.670	1.670	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.017	0.017	5.915	-4.088	-4.088	0.000	0.000	0.000	0.000
47	A	48	MET	0	0.053	0.024	7.645	0.116	0.116	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.877	-0.946	8.500	-21.579	-21.579	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.040	-0.018	10.247	2.211	2.211	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.017	0.018	6.332	1.899	1.899	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.020	0.013	10.807	2.033	2.033	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.007	-0.014	12.913	1.616	1.616	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.061	-0.042	13.700	1.716	1.716	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.031	0.019	12.180	1.205	1.205	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.873	0.948	16.010	17.190	17.190	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.931	0.967	18.092	17.085	17.085	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.048	-0.033	18.986	0.810	0.810	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.015	0.002	21.631	0.547	0.547	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.819	0.892	20.701	13.851	13.851	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.017	0.008	21.160	-0.291	-0.291	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.008	0.001	15.178	-0.419	-0.419	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.052	-0.029	16.095	0.568	0.568	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.028	-0.003	6.090	1.038	1.038	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.035	-0.023	11.341	1.617	1.617	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.010	0.007	9.417	1.471	1.471	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)