FMO DATABASE

FMODB ID: 9L6L2

Calculation Name: 2F5Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F5Y

Chain ID: A

ChEMBL ID:

UniProt ID: P49796

Base Structure: X-ray

Registration Date: 2025-10-04

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	82
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-562719.10476
FMO2-HF: Nuclear repulsion	529168.537322
FMO2-HF: Total energy	-33550.567438
FMO2-MP2: Total energy	-33645.188085

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:14:MET)

Summations of interaction energy for fragment #1(A:14: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.
-138.596	-131.823	26.134	-11.439	-21.467	-0.152

Interaction energy analysis for fragmet #1(A:14:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.895

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	16	TYR	0	0.081	0.042	3.852	0.736	2.545	-0.025	-0.811	-0.973	-0.001
46	A	59	THR	0	-0.008	-0.008	4.530	3.108	3.205	-0.001	-0.002	-0.094	0.000
79	A	92	TRP	0	0.013	-0.005	2.737	-9.851	-7.046	5.708	-2.031	-6.482	-0.029
80	A	93	ARG	1	0.772	0.851	3.382	32.704	34.175	0.116	-0.452	-1.135	0.001
81	A	94	MET	0	0.036	0.004	2.199	-28.736	-26.916	12.770	-6.624	-7.965	-0.049
82	A	95	VAL	-1	-0.901	-0.950	1.979	-92.721	-93.950	7.566	-1.519	-4.818	-0.074
4	A	17	ARG	1	0.847	0.918	7.022	27.799	27.799	0.000	0.000	0.000	0.000
5	A	18	GLN	0	0.057	0.043	9.739	0.559	0.559	0.000	0.000	0.000	0.000
6	A	19	ILE	0	-0.060	-0.029	11.745	-0.364	-0.364	0.000	0.000	0.000	0.000
7	A	20	THR	0	0.038	0.025	14.493	0.011	0.011	0.000	0.000	0.000	0.000
8	A	21	ILE	0	-0.032	-0.013	15.501	0.095	0.095	0.000	0.000	0.000	0.000
9	A	22	PRO	0	0.039	0.006	19.761	0.398	0.398	0.000	0.000	0.000	0.000
10	A	23	ARG	1	0.801	0.892	23.401	10.771	10.771	0.000	0.000	0.000	0.000
11	A	24	GLY	0	-0.007	-0.008	25.308	0.209	0.209	0.000	0.000	0.000	0.000
12	A	25	LYS	1	0.894	0.937	26.752	9.120	9.120	0.000	0.000	0.000	0.000
13	A	26	ASP	-1	-0.917	-0.955	27.556	-9.930	-9.930	0.000	0.000	0.000	0.000
14	A	27	GLY	0	0.005	0.017	24.424	-0.370	-0.370	0.000	0.000	0.000	0.000
15	A	28	PHE	0	0.034	-0.006	20.136	0.032	0.032	0.000	0.000	0.000	0.000
16	A	29	GLY	0	0.017	0.013	20.370	-0.478	-0.478	0.000	0.000	0.000	0.000
17	A	30	PHE	0	0.032	0.008	14.815	-0.755	-0.755	0.000	0.000	0.000	0.000
18	A	31	THR	0	0.008	0.021	16.422	0.783	0.783	0.000	0.000	0.000	0.000
19	A	32	ILE	0	-0.022	-0.008	13.215	-1.058	-1.058	0.000	0.000	0.000	0.000
20	A	33	CYS	0	-0.017	-0.035	11.963	0.797	0.797	0.000	0.000	0.000	0.000
21	A	34	CYS	0	-0.034	-0.012	10.936	-0.777	-0.777	0.000	0.000	0.000	0.000
22	A	35	ASP	-1	-0.779	-0.888	13.679	-13.918	-13.918	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.094	-0.023	13.760	0.022	0.022	0.000	0.000	0.000	0.000
24	A	37	PRO	0	0.024	0.015	8.151	-0.061	-0.061	0.000	0.000	0.000	0.000
25	A	38	VAL	0	-0.006	0.004	11.012	0.178	0.178	0.000	0.000	0.000	0.000
26	A	39	ARG	1	0.885	0.944	6.882	20.121	20.121	0.000	0.000	0.000	0.000
27	A	40	VAL	0	0.025	0.012	9.300	1.800	1.800	0.000	0.000	0.000	0.000
28	A	41	GLN	0	-0.064	-0.042	10.380	-1.634	-1.634	0.000	0.000	0.000	0.000
29	A	42	ALA	0	0.006	-0.008	13.020	-0.571	-0.571	0.000	0.000	0.000	0.000
30	A	43	VAL	0	-0.010	-0.007	13.873	0.001	0.001	0.000	0.000	0.000	0.000
31	A	44	ASP	-1	-0.890	-0.936	16.631	-13.188	-13.188	0.000	0.000	0.000	0.000
32	A	45	SER	0	-0.051	-0.039	20.437	0.014	0.014	0.000	0.000	0.000	0.000
33	A	46	GLY	0	0.009	-0.001	21.788	0.650	0.650	0.000	0.000	0.000	0.000
34	A	47	GLY	0	-0.017	-0.010	21.972	0.452	0.452	0.000	0.000	0.000	0.000
35	A	48	PRO	0	-0.080	-0.054	21.604	-0.358	-0.358	0.000	0.000	0.000	0.000
36	A	49	ALA	0	0.049	0.022	16.362	-0.446	-0.446	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.785	-0.866	16.814	-15.793	-15.793	0.000	0.000	0.000	0.000
38	A	51	ARG	1	0.885	0.939	17.488	11.921	11.921	0.000	0.000	0.000	0.000
39	A	52	ALA	0	-0.001	0.020	17.589	0.104	0.104	0.000	0.000	0.000	0.000
40	A	53	GLY	0	-0.012	0.002	14.441	-0.866	-0.866	0.000	0.000	0.000	0.000
41	A	54	LEU	0	-0.032	-0.006	11.640	-2.448	-2.448	0.000	0.000	0.000	0.000
42	A	55	GLN	0	-0.015	-0.018	8.531	1.151	1.151	0.000	0.000	0.000	0.000
43	A	56	GLN	0	0.044	0.016	10.150	0.148	0.148	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.046	-0.044	5.616	-1.661	-1.661	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.734	-0.825	5.310	-32.604	-32.604	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.018	-0.019	6.460	-1.881	-1.881	0.000	0.000	0.000	0.000
48	A	61	LEU	0	-0.019	-0.008	6.496	0.039	0.039	0.000	0.000	0.000	0.000
49	A	62	GLN	0	-0.018	-0.013	10.220	0.882	0.882	0.000	0.000	0.000	0.000
50	A	63	LEU	0	0.010	0.007	13.573	-0.668	-0.668	0.000	0.000	0.000	0.000
51	A	64	ASN	0	0.027	0.005	16.442	0.251	0.251	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.856	-0.929	18.123	-13.695	-13.695	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.831	0.898	18.890	12.474	12.474	0.000	0.000	0.000	0.000
54	A	67	PRO	0	0.008	0.013	14.963	-0.594	-0.594	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.009	-0.023	12.868	0.873	0.873	0.000	0.000	0.000	0.000
56	A	69	GLU	-1	-0.877	-0.950	10.777	-19.574	-19.574	0.000	0.000	0.000	0.000
57	A	70	HIS	0	-0.033	-0.013	12.310	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	71	TRP	0	-0.026	0.001	15.266	1.106	1.106	0.000	0.000	0.000	0.000
59	A	72	LYS	1	0.851	0.900	15.820	12.401	12.401	0.000	0.000	0.000	0.000
60	A	73	CYS	0	0.000	-0.007	16.203	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	74	VAL	0	-0.008	-0.009	17.174	0.156	0.156	0.000	0.000	0.000	0.000
62	A	75	GLU	-1	-0.781	-0.860	19.814	-12.521	-12.521	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.052	0.019	14.337	0.193	0.193	0.000	0.000	0.000	0.000
64	A	77	ALA	0	-0.005	-0.001	18.544	0.092	0.092	0.000	0.000	0.000	0.000
65	A	78	HIS	0	-0.055	-0.024	20.428	0.643	0.643	0.000	0.000	0.000	0.000
66	A	79	GLU	-1	-0.795	-0.876	20.602	-11.326	-11.326	0.000	0.000	0.000	0.000
67	A	80	ILE	0	0.010	0.010	16.389	0.156	0.156	0.000	0.000	0.000	0.000
68	A	81	ARG	1	0.914	0.955	20.922	11.013	11.013	0.000	0.000	0.000	0.000
69	A	82	SER	0	0.010	0.008	24.312	0.553	0.553	0.000	0.000	0.000	0.000
70	A	83	CYS	0	-0.060	-0.005	22.396	0.164	0.164	0.000	0.000	0.000	0.000
71	A	84	PRO	0	0.011	0.008	24.761	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	85	SER	0	0.005	-0.001	27.003	0.117	0.117	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.914	-0.969	22.321	-13.371	-13.371	0.000	0.000	0.000	0.000
74	A	87	ILE	0	-0.030	0.002	17.430	0.162	0.162	0.000	0.000	0.000	0.000
75	A	88	ILE	0	0.013	0.010	16.392	-0.493	-0.493	0.000	0.000	0.000	0.000
76	A	89	LEU	0	0.012	0.007	12.628	0.120	0.120	0.000	0.000	0.000	0.000
77	A	90	LEU	0	-0.020	0.001	9.684	-0.978	-0.978	0.000	0.000	0.000	0.000
78	A	91	VAL	0	0.014	0.001	7.582	0.282	0.282	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:MET)