FMO DATABASE

FMODB ID: L6M79

Calculation Name: 2IJK-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IJK

Chain ID: A

ChEMBL ID:

UniProt ID: P03051

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-294443.024942
FMO2-HF: Nuclear repulsion	270865.005346
FMO2-HF: Total energy	-23578.019596
FMO2-MP2: Total energy	-23645.151102

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:THR)

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

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.
-207.878	-207.888	32.528	-17.933	-14.587	-0.135

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.884

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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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	GLN	0	0.031	0.022	2.977	-2.174	1.521	0.329	-1.648	-2.376	0.001
4	A	5	GLU	-1	-0.777	-0.861	1.766	-143.115	-147.505	32.195	-16.028	-11.778	-0.136
5	A	6	LYS	0	0.077	0.066	3.805	9.627	10.307	0.005	-0.256	-0.430	0.000
56	A	57	GLY	0	-0.039	-0.015	5.036	-6.996	-6.991	-0.001	-0.001	-0.003	0.000
6	A	7	THR	0	-0.048	-0.032	5.580	8.138	8.138	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.008	0.004	7.212	3.765	3.765	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.016	0.019	7.171	3.493	3.493	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.015	-0.001	9.273	3.623	3.623	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.005	0.008	11.415	2.266	2.266	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.043	0.018	12.497	1.743	1.743	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.862	0.899	9.964	27.907	27.907	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.021	-0.001	15.160	1.291	1.291	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.067	0.032	16.494	1.108	1.108	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.896	0.959	18.036	17.396	17.396	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.048	-0.033	19.436	0.826	0.826	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.032	-0.020	21.240	1.194	1.194	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.028	0.000	22.120	0.572	0.572	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.025	0.032	24.088	0.408	0.408	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.034	-0.035	24.972	0.542	0.542	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.058	-0.033	27.091	0.405	0.405	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.017	0.017	28.492	0.288	0.288	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.853	-0.935	29.897	-9.669	-9.669	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.897	0.936	30.690	10.274	10.274	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.048	-0.020	31.730	0.254	0.254	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.010	-0.001	33.539	0.433	0.433	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-1.011	-1.003	35.630	-8.871	-8.871	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.118	-0.059	36.239	0.205	0.205	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.915	-0.942	39.418	-7.380	-7.380	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.031	-0.007	37.096	0.109	0.109	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.874	-0.942	37.270	-8.169	-8.169	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.962	-0.975	37.131	-8.457	-8.457	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.033	-0.038	34.188	-0.168	-0.168	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.014	0.017	32.959	-0.422	-0.422	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.856	-0.927	32.485	-9.092	-9.092	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.093	-0.050	30.637	-0.397	-0.397	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.059	-0.030	28.037	-0.565	-0.565	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.893	-0.940	27.769	-10.651	-10.651	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.031	0.026	27.601	-0.605	-0.605	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.069	-0.044	24.159	-0.599	-0.599	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.050	-0.032	22.758	-0.806	-0.806	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.849	-0.917	22.925	-12.429	-12.429	0.000	0.000	0.000	0.000
43	A	44	HIS	1	0.809	0.867	22.192	11.969	11.969	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.016	0.020	19.366	-1.010	-1.010	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.785	-0.873	18.230	-16.904	-16.904	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.865	-0.904	18.265	-14.759	-14.759	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.003	0.000	14.625	-1.278	-1.278	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.017	0.013	12.555	-2.450	-2.450	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.848	0.898	13.375	13.966	13.966	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.024	0.003	13.904	-1.583	-1.583	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.058	-0.039	10.016	-2.034	-2.034	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.030	-0.035	9.088	-3.792	-3.792	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.001	0.002	9.991	-2.037	-2.037	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.892	0.965	7.798	31.288	31.288	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.055	-0.055	4.901	-2.405	-2.405	0.000	0.000	0.000	0.000
57	A	58	ASP	-2	-1.916	-1.932	5.204	-82.151	-82.151	0.000	0.000	0.000	0.000

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