FMO DATABASE

FMODB ID: V6871

Calculation Name: 2MK6-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MK6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J9

Base Structure: SolutionNMR

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-657312.371271
FMO2-HF: Nuclear repulsion	619028.779252
FMO2-HF: Total energy	-38283.592019
FMO2-MP2: Total energy	-38395.128559

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:MET)

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

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.
-354.105	-349.565	35.486	-15.804	-24.22	-0.154

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.743 / q_NPA : 0.867

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	3	ILE	0	0.029	0.002	2.393	-0.999	1.282	1.792	-1.038	-3.034	-0.006
4	A	4	GLU	-1	-0.906	-0.948	5.088	-21.424	-21.363	-0.001	-0.006	-0.054	0.000
13	A	13	PHE	0	0.067	0.034	2.414	-2.547	-1.668	2.206	-0.607	-2.478	-0.004
14	A	14	TYR	0	-0.012	-0.004	4.187	6.764	7.154	-0.001	-0.058	-0.332	0.000
15	A	15	MET	0	0.014	0.017	2.593	-23.694	-22.451	6.773	-2.580	-5.435	-0.019
16	A	16	SER	0	0.032	0.004	3.559	10.187	10.382	0.003	-0.034	-0.163	0.000
19	A	19	ASP	-1	-0.776	-0.875	1.817	-130.410	-132.494	19.734	-9.934	-7.717	-0.114
20	A	20	ILE	0	-0.053	-0.008	4.700	1.859	2.008	-0.001	-0.021	-0.126	0.000
23	A	23	ARG	1	0.769	0.853	3.047	53.770	54.607	1.996	-0.777	-2.055	-0.004
40	A	40	LEU	0	-0.012	-0.004	3.105	-2.094	-1.668	0.069	-0.073	-0.422	0.000
41	A	41	PHE	0	-0.013	-0.023	4.544	-2.466	-2.372	-0.001	-0.008	-0.085	0.000
43	A	43	GLU	-1	-0.816	-0.892	4.016	-35.940	-35.425	0.011	-0.145	-0.382	-0.001
44	A	44	VAL	0	-0.024	-0.020	2.414	-2.100	-2.701	2.905	-0.488	-1.816	-0.006
45	A	45	MET	0	-0.078	-0.032	4.937	1.168	1.190	-0.001	-0.010	-0.011	0.000
47	A	47	GLU	-1	-0.910	-0.960	4.660	-37.657	-37.524	0.002	-0.025	-0.110	0.000
5	A	5	ARG	1	0.785	0.850	8.559	21.617	21.617	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.031	-0.012	11.245	1.469	1.469	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.038	-0.039	13.688	1.096	1.096	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.888	-0.935	14.002	-14.573	-14.573	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.008	-0.007	15.000	-0.114	-0.114	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.045	-0.027	12.619	-0.126	-0.126	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.058	0.037	7.786	0.262	0.262	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.812	0.879	7.551	26.328	26.328	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.012	-0.013	5.564	-0.954	-0.954	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.019	0.013	7.685	1.075	1.075	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.921	-0.965	7.275	-20.964	-20.964	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-1.011	-0.995	6.628	-34.669	-34.669	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.042	-0.010	9.476	2.071	2.071	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.052	-0.021	9.909	2.017	2.017	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.773	-0.897	11.508	-20.586	-20.586	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.794	0.869	10.596	18.934	18.934	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.907	-0.937	11.629	-16.743	-16.743	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.874	-0.927	14.119	-15.382	-15.382	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.000	0.010	8.166	0.654	0.654	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.011	8.742	0.602	0.602	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.061	-0.028	14.106	0.954	0.954	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.095	-0.042	15.046	1.455	1.455	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.930	0.956	15.508	13.274	13.274	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.831	-0.918	14.387	-15.130	-15.130	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.851	0.888	12.941	15.428	15.428	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.008	-0.012	10.581	-0.827	-0.827	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.927	-0.954	9.155	-17.761	-17.761	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.847	-0.907	9.288	-19.098	-19.098	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.036	-0.033	6.996	-0.127	-0.127	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.929	-0.958	7.939	-22.697	-22.697	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.072	-0.034	7.870	0.542	0.542	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.039	0.031	10.383	1.450	1.450	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.966	-0.986	12.989	-16.490	-16.490	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.868	-0.897	14.061	-18.015	-18.015	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.806	-0.896	11.652	-18.174	-18.174	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.976	-0.988	14.846	-13.308	-13.308	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.074	-0.041	18.068	0.902	0.902	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.003	-0.001	16.823	0.537	0.537	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.048	0.009	16.789	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.865	-0.916	18.434	-10.790	-10.790	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.037	-0.027	19.358	0.581	0.581	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.058	-0.020	17.463	-0.466	-0.466	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.082	0.033	10.656	0.061	0.061	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.084	-0.035	13.721	1.067	1.067	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.006	0.012	9.529	-0.843	-0.843	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.060	-0.027	11.454	1.176	1.176	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.026	0.018	9.648	-1.464	-1.464	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.015	-0.004	11.120	0.960	0.960	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.057	0.025	11.155	-1.847	-1.847	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.012	10.032	1.193	1.193	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.853	-0.921	12.739	-19.792	-19.792	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.778	0.861	10.307	21.534	21.534	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.088	0.043	7.712	-3.115	-3.115	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.050	-0.004	7.514	3.727	3.727	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.841	-0.888	6.760	-30.379	-30.379	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.007	-0.003	5.291	3.171	3.171	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.042	-0.022	7.370	-1.424	-1.424	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.027	0.012	7.380	0.773	0.773	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.030	-0.014	10.248	0.299	0.299	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.925	0.942	12.774	18.293	18.293	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.021	-0.013	16.287	0.377	0.377	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.008	0.006	19.330	0.571	0.571	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.017	-0.001	18.057	0.347	0.347	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.067	-0.040	20.751	0.265	0.265	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.829	0.899	23.989	11.221	11.221	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.942	-0.968	25.622	-8.923	-8.923	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.009	-0.015	27.551	-0.239	-0.239	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.877	-0.938	30.084	-7.847	-7.847	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.847	0.925	33.199	8.318	8.318	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	0.009	30.987	0.181	0.181	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.002	-0.004	34.679	0.084	0.084	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.059	-0.025	37.797	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	90	ARG	0	0.025	0.015	39.292	-0.419	-0.419	0.000	0.000	0.000	0.000

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