FMO DATABASE

FMODB ID: 3KG3L

Calculation Name: 1DEC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DEC

Chain ID: A

ChEMBL ID:

UniProt ID: P17350

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	36
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-161634.745226
FMO2-HF: Nuclear repulsion	144678.71352
FMO2-HF: Total energy	-16956.031706
FMO2-MP2: Total energy	-16999.991741

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:1:ALA)

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

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.
-113.162	-105.692	4.382	-6.673	-5.181	-0.07

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.915

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	3	ARG	1	0.948	0.977	3.710	29.958	31.032	-0.004	-0.512	-0.559	0.001
20	A	21	GLU	-1	-0.888	-0.977	2.266	-92.295	-85.899	4.386	-6.161	-4.622	-0.071
4	A	4	LEU	0	-0.011	0.015	5.337	4.091	4.091	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.028	0.021	7.533	0.524	0.524	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.033	-0.011	10.087	-2.725	-2.725	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.079	-0.036	9.795	-0.152	-0.152	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.052	-0.043	14.221	1.200	1.200	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.022	-0.025	17.897	0.720	0.720	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.952	-0.960	19.057	-13.770	-13.770	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.801	-0.885	15.729	-17.639	-17.639	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.020	-0.010	17.674	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.963	-0.980	13.488	-20.161	-20.161	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.915	0.956	6.928	34.596	34.596	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.011	-0.003	5.251	-1.794	-1.794	0.000	0.000	0.000	0.000
16	A	17	CYS	0	-0.002	0.012	9.127	2.572	2.572	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.006	0.000	11.676	-0.743	-0.743	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.915	0.959	9.143	21.317	21.317	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.887	-0.929	7.955	-27.871	-27.871	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.046	-0.004	6.827	0.871	0.871	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.048	-0.039	10.194	-0.673	-0.673	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.022	0.015	12.032	0.469	0.469	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.025	0.026	15.176	0.308	0.308	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.077	-0.062	15.045	0.967	0.967	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.808	0.898	16.138	15.833	15.833	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.045	0.003	16.756	-0.439	-0.439	0.000	0.000	0.000	0.000
28	A	30	PRO	0	-0.035	0.006	20.471	0.771	0.771	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.936	0.950	23.470	10.377	10.377	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.015	-0.002	26.242	0.097	0.097	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.926	-0.963	24.986	-11.217	-11.217	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.031	-0.023	22.610	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.879	-0.932	17.007	-15.853	-15.853	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.065	-0.041	15.698	0.168	0.168	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.015	0.000	15.485	-0.648	-0.648	0.000	0.000	0.000	0.000
36	A	39	GLU	-2	-1.713	-1.831	14.638	-31.995	-31.995	0.000	0.000	0.000	0.000

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