FMO DATABASE

FMODB ID: JKZ79

Calculation Name: 2A7Y-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A7Y

Chain ID: A

ChEMBL ID:

UniProt ID: P9WLD5

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-491185.085153
FMO2-HF: Nuclear repulsion	461259.131015
FMO2-HF: Total energy	-29925.954138
FMO2-MP2: Total energy	-30014.467166

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.
-122.023	-113.146	8.65	-4.556	-12.971	-0.044

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 : 0.822 / 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	ALA	0	0.058	0.021	2.826	2.477	3.775	2.190	-0.405	-3.083	-0.009
4	A	4	LYS	1	0.804	0.882	3.777	26.720	26.715	0.035	0.180	-0.210	0.000
9	A	9	LEU	0	-0.012	0.000	3.165	-3.412	-2.842	0.092	-0.085	-0.577	0.000
10	A	10	VAL	0	0.017	0.010	4.556	3.798	3.871	-0.001	-0.007	-0.065	0.000
11	A	11	VAL	0	-0.007	0.008	4.737	-5.434	-5.342	-0.001	-0.004	-0.088	0.000
25	A	25	ILE	0	-0.017	-0.011	3.513	-0.340	-0.110	0.009	-0.055	-0.184	0.000
32	A	32	ASP	-1	-0.865	-0.931	4.175	-59.720	-59.662	-0.001	-0.052	-0.004	0.000
33	A	33	GLY	0	0.038	0.010	3.187	0.702	1.343	1.054	-0.760	-0.934	0.000
34	A	34	SER	0	-0.031	0.008	3.003	-12.798	-11.459	0.192	-0.423	-1.108	-0.011
37	A	37	TYR	0	-0.004	-0.026	3.361	-2.943	-1.852	0.921	-0.546	-1.466	-0.003
56	A	56	ALA	0	-0.013	0.006	2.271	0.737	1.295	1.446	-0.560	-1.444	-0.001
57	A	57	VAL	0	-0.051	-0.029	2.761	-12.807	-10.556	1.173	-1.302	-2.123	-0.014
58	A	58	VAL	0	-0.016	-0.011	2.352	-1.879	-1.276	1.542	-0.517	-1.627	-0.006
59	A	59	VAL	0	-0.019	0.000	4.391	1.912	1.990	-0.001	-0.020	-0.058	0.000
5	A	5	VAL	0	0.041	0.026	6.589	-0.496	-0.496	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.022	-0.008	9.329	0.444	0.444	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.851	-0.901	6.989	-23.598	-23.598	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.041	-0.052	7.673	0.393	0.393	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.844	0.896	7.174	23.325	23.325	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.037	0.030	9.968	0.148	0.148	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.010	-0.038	7.247	0.857	0.857	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.059	-0.030	10.136	0.309	0.309	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.033	0.001	12.780	1.060	1.060	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.815	-0.888	14.107	-14.204	-14.204	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.803	0.883	15.125	15.642	15.642	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.032	-0.008	10.024	-0.361	-0.361	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.776	-0.864	10.784	-15.956	-15.956	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.024	-0.011	8.755	-3.124	-3.124	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.066	0.028	8.148	-2.013	-2.013	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.010	0.005	8.839	1.320	1.320	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.825	-0.914	8.406	-18.405	-18.405	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.043	-0.021	7.949	0.345	0.345	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.907	-0.952	10.358	-16.490	-16.490	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.026	-0.005	6.252	-1.206	-1.206	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.946	0.971	8.425	21.356	21.356	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.042	-0.022	6.866	-0.218	-0.218	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.016	0.008	9.003	1.092	1.092	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.009	0.013	5.152	2.646	2.646	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.008	0.012	7.866	0.353	0.353	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.014	0.017	8.384	1.163	1.163	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.022	-0.019	8.236	-1.036	-1.036	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.946	0.977	10.934	15.743	15.743	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.049	0.035	11.359	-1.219	-1.219	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.048	-0.020	14.228	0.892	0.892	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.098	-0.045	16.228	0.769	0.769	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.070	-0.043	17.058	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.012	0.008	18.565	0.514	0.514	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.005	-0.002	18.111	0.638	0.638	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.887	-0.939	16.023	-14.061	-14.061	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.020	-0.010	13.876	0.508	0.508	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.009	-0.010	12.435	-0.794	-0.794	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.033	0.024	8.964	0.545	0.545	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.007	-0.010	9.514	-1.977	-1.977	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.019	0.003	5.104	0.841	0.841	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.013	0.002	7.740	-0.166	-0.166	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.021	-0.035	6.467	-4.497	-4.497	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.835	-0.896	6.295	-28.573	-28.573	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.074	0.030	8.188	0.193	0.193	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.035	-0.001	11.461	0.164	0.164	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.021	-0.039	14.510	0.555	0.555	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.851	-0.909	11.555	-16.950	-16.950	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.803	0.911	12.031	16.278	16.278	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.000	0.011	13.287	0.342	0.342	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.936	-0.987	17.064	-13.222	-13.222	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.004	0.007	13.687	0.282	0.282	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.741	-0.866	12.436	-17.401	-17.401	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.926	0.986	14.412	12.449	12.449	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.970	0.976	17.069	14.598	14.598	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.005	0.006	12.254	0.087	0.087	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.054	0.029	13.227	-0.775	-0.775	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.016	-0.004	14.234	0.051	0.051	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.783	0.867	14.099	16.215	16.215	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.031	-0.006	10.900	-0.308	-0.308	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.046	0.018	12.668	0.126	0.126	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.118	-0.049	15.240	1.234	1.234	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.020	-0.020	16.270	0.739	0.739	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.046	-0.023	13.502	-0.611	-0.611	0.000	0.000	0.000	0.000
80	A	80	THR	-1	-0.892	-0.935	14.209	-15.522	-15.522	0.000	0.000	0.000	0.000

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