FMO DATABASE

FMODB ID: 7KN9K

Calculation Name: 2M01-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2M01

Chain ID: A

ChEMBL ID:

UniProt ID: P0DJ46

Base Structure: SolutionNMR

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	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-304736.580729
FMO2-HF: Nuclear repulsion	280520.171967
FMO2-HF: Total energy	-24216.408762
FMO2-MP2: Total energy	-24282.160957

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:LYS)

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

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.
-196.014	-187.614	28.112	-17.335	-19.176	-0.196

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.686 / q_NPA : 1.832

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	LYS	1	0.912	0.967	2.325	96.805	101.171	1.700	-2.075	-3.991	-0.006
4	A	4	CYS	0	0.083	0.056	1.797	-65.145	-64.646	12.254	-6.774	-5.979	-0.101
51	A	52	ARG	1	0.956	0.984	3.361	72.980	73.518	0.004	-0.178	-0.364	-0.001
52	A	53	GLU	-1	-0.919	-0.980	2.145	-135.690	-133.588	8.438	-6.088	-4.451	-0.069
53	A	55	ALA	0	0.015	0.032	4.439	-0.048	0.123	-0.001	-0.023	-0.146	0.000
54	A	56	GLN	0	-0.107	-0.070	2.007	3.286	3.131	5.701	-1.747	-3.799	-0.016
55	A	57	GLY	0	-0.061	-0.042	3.541	-9.514	-8.680	0.017	-0.445	-0.407	-0.003
56	A	58	SER	0	-0.035	-0.011	5.067	5.567	5.612	-0.001	-0.005	-0.039	0.000
5	A	5	GLN	0	0.084	0.044	5.625	10.575	10.575	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.069	-0.020	7.065	-0.684	-0.684	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.061	0.035	10.382	1.448	1.448	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.020	0.014	13.052	-2.352	-2.352	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.871	-0.909	14.556	-33.920	-33.920	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.005	0.002	15.752	-0.915	-0.915	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.001	0.000	18.432	0.222	0.222	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.958	0.962	20.099	25.407	25.407	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.031	-0.004	22.362	-0.647	-0.647	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.953	0.966	23.994	21.910	21.910	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.005	0.023	20.641	0.452	0.452	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.012	-0.007	20.802	-1.040	-1.040	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.021	0.013	17.930	0.993	0.993	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.008	0.006	18.277	-1.446	-1.446	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.841	0.926	12.838	33.796	33.796	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.053	0.014	11.550	1.606	1.606	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.009	0.000	9.189	-2.529	-2.529	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.072	0.004	6.978	2.085	2.085	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.024	-0.010	8.979	-0.880	-0.880	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.831	-0.936	8.416	-52.564	-52.564	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.973	-0.985	10.670	-32.912	-32.912	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.040	-0.022	13.696	2.991	2.991	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.018	0.026	11.163	1.141	1.141	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.812	0.900	11.888	40.309	40.309	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.048	0.001	5.529	-14.133	-14.133	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.848	-0.908	12.501	-29.036	-29.036	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.073	-0.045	13.827	-1.450	-1.450	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.023	0.002	14.653	1.104	1.104	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.001	0.009	16.623	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.015	-0.014	14.901	-1.071	-1.071	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.032	0.009	17.612	0.651	0.651	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.050	-0.023	18.844	1.536	1.536	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.026	0.001	18.069	-1.060	-1.060	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.011	0.012	14.405	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.045	0.023	14.046	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.080	-0.066	10.461	-2.610	-2.610	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.046	-0.042	5.113	-3.891	-3.891	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.043	0.045	6.704	-8.199	-8.199	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.001	-0.020	8.328	7.061	7.061	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.003	0.011	4.954	-3.373	-3.373	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.044	-0.023	10.029	3.481	3.481	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.013	-0.022	10.038	2.755	2.755	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.971	0.982	11.137	32.241	32.241	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.913	-0.958	10.578	-41.581	-41.581	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.888	-0.934	6.627	-59.407	-59.407	0.000	0.000	0.000	0.000
50	A	59	CYS	-1	-0.800	-0.874	6.505	-60.128	-60.128	0.000	0.000	0.000	0.000

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