FMO DATABASE

FMODB ID: JK8R9

Calculation Name: 2F2A-C-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F2A

Chain ID: C

ChEMBL ID:

UniProt ID: P63488

Base Structure: X-ray

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-461974.514492
FMO2-HF: Nuclear repulsion	425944.571871
FMO2-HF: Total energy	-36029.942622
FMO2-MP2: Total energy	-36135.925002

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(C:3:LYS)

Summations of interaction energy for fragment #1(C:3: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.
-665.098	-664.577	34.166	-19.624	-15.064	-0.248

Interaction energy analysis for fragmet #1(C:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.566 / q_NPA : 1.748

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	C	5	THR	0	-0.019	-0.018	3.571	10.905	11.914	0.032	-0.078	-0.963	0.000
6	C	8	GLU	-1	-0.794	-0.879	1.679	-188.659	-188.249	18.077	-10.950	-7.538	-0.147
31	C	33	GLU	-1	-0.856	-0.935	1.806	-185.768	-187.301	16.039	-8.446	-6.060	-0.100
32	C	34	SER	0	-0.008	-0.001	5.189	3.047	3.135	-0.001	-0.004	-0.083	0.000
34	C	36	LEU	0	0.002	-0.022	3.090	0.785	1.257	0.020	-0.145	-0.347	-0.001
38	C	40	LYS	1	0.869	0.930	4.792	89.824	89.899	-0.001	-0.001	-0.073	0.000
4	C	6	ARG	1	0.921	0.936	5.507	43.263	43.263	0.000	0.000	0.000	0.000
5	C	7	GLU	-1	-0.846	-0.924	8.680	-55.051	-55.051	0.000	0.000	0.000	0.000
7	C	9	VAL	0	0.030	0.021	6.216	3.673	3.673	0.000	0.000	0.000	0.000
8	C	10	GLU	-1	-0.812	-0.888	8.662	-37.123	-37.123	0.000	0.000	0.000	0.000
9	C	11	HIS	0	-0.036	-0.012	7.886	5.911	5.911	0.000	0.000	0.000	0.000
10	C	12	ILE	0	-0.008	-0.010	6.918	3.720	3.720	0.000	0.000	0.000	0.000
11	C	13	ALA	0	0.026	0.024	9.985	3.548	3.548	0.000	0.000	0.000	0.000
12	C	14	ASN	0	0.022	0.010	13.282	4.629	4.629	0.000	0.000	0.000	0.000
13	C	15	LEU	0	-0.082	-0.037	10.360	3.121	3.121	0.000	0.000	0.000	0.000
14	C	16	ALA	0	-0.025	-0.013	13.742	2.257	2.257	0.000	0.000	0.000	0.000
15	C	17	ARG	1	0.835	0.913	15.510	32.573	32.573	0.000	0.000	0.000	0.000
16	C	18	LEU	0	-0.013	0.002	14.718	1.687	1.687	0.000	0.000	0.000	0.000
17	C	19	GLN	0	-0.005	-0.006	17.277	-1.587	-1.587	0.000	0.000	0.000	0.000
18	C	20	ILE	0	-0.002	0.001	14.169	-0.504	-0.504	0.000	0.000	0.000	0.000
19	C	21	SER	0	-0.011	-0.038	17.413	0.421	0.421	0.000	0.000	0.000	0.000
20	C	22	PRO	0	-0.059	-0.042	16.911	-2.054	-2.054	0.000	0.000	0.000	0.000
21	C	23	GLU	-1	-0.957	-0.974	16.581	-33.273	-33.273	0.000	0.000	0.000	0.000
22	C	24	GLU	-1	-0.735	-0.829	15.511	-34.699	-34.699	0.000	0.000	0.000	0.000
23	C	25	THR	0	-0.059	-0.046	11.731	-2.887	-2.887	0.000	0.000	0.000	0.000
24	C	26	GLU	-1	-0.923	-0.965	9.543	-60.850	-60.850	0.000	0.000	0.000	0.000
25	C	27	GLU	-1	-0.908	-0.915	10.754	-45.358	-45.358	0.000	0.000	0.000	0.000
26	C	28	MET	0	0.054	0.012	10.393	-3.626	-3.626	0.000	0.000	0.000	0.000
27	C	29	ALA	0	-0.005	0.001	7.256	-5.195	-5.195	0.000	0.000	0.000	0.000
28	C	30	ASN	0	-0.064	-0.043	6.945	-9.989	-9.989	0.000	0.000	0.000	0.000
29	C	31	THR	0	-0.031	-0.033	8.183	-2.173	-2.173	0.000	0.000	0.000	0.000
30	C	32	LEU	0	-0.012	-0.008	5.352	-0.524	-0.524	0.000	0.000	0.000	0.000
33	C	35	ILE	0	-0.006	-0.008	8.284	3.705	3.705	0.000	0.000	0.000	0.000
35	C	37	ASP	-1	-0.928	-0.950	6.041	-69.334	-69.334	0.000	0.000	0.000	0.000
36	C	38	PHE	0	0.008	0.015	7.597	6.223	6.223	0.000	0.000	0.000	0.000
37	C	39	ALA	0	-0.009	-0.005	9.020	4.298	4.298	0.000	0.000	0.000	0.000
39	C	41	GLN	0	-0.082	-0.041	10.501	5.296	5.296	0.000	0.000	0.000	0.000
40	C	42	ASN	0	-0.034	-0.023	12.658	5.080	5.080	0.000	0.000	0.000	0.000
41	C	43	ASP	-1	-0.895	-0.935	10.403	-50.850	-50.850	0.000	0.000	0.000	0.000
42	C	44	SER	0	-0.106	-0.052	13.730	2.252	2.252	0.000	0.000	0.000	0.000
43	C	45	ALA	0	-0.056	-0.025	16.849	2.253	2.253	0.000	0.000	0.000	0.000
44	C	46	ASP	-1	-0.936	-0.973	18.266	-27.374	-27.374	0.000	0.000	0.000	0.000
45	C	47	THR	0	-0.026	-0.023	17.768	0.422	0.422	0.000	0.000	0.000	0.000
46	C	48	GLU	-1	-0.920	-0.950	20.196	-28.445	-28.445	0.000	0.000	0.000	0.000
47	C	49	GLY	0	-0.036	-0.022	21.410	1.106	1.106	0.000	0.000	0.000	0.000
48	C	50	VAL	0	-0.074	-0.024	21.186	1.134	1.134	0.000	0.000	0.000	0.000
49	C	51	GLU	-1	-0.931	-0.967	21.890	-24.805	-24.805	0.000	0.000	0.000	0.000
50	C	52	PRO	0	-0.028	-0.014	19.271	-0.188	-0.188	0.000	0.000	0.000	0.000
51	C	53	THR	0	-0.036	-0.016	21.265	1.296	1.296	0.000	0.000	0.000	0.000
52	C	54	TYR	0	-0.003	0.000	19.898	-1.102	-1.102	0.000	0.000	0.000	0.000
53	C	55	HIS	0	-0.018	-0.019	23.372	0.147	0.147	0.000	0.000	0.000	0.000
54	C	56	VAL	0	0.011	0.001	25.889	0.119	0.119	0.000	0.000	0.000	0.000
55	C	57	LEU	0	-0.045	-0.016	28.264	0.478	0.478	0.000	0.000	0.000	0.000
56	C	58	ASP	-1	-0.911	-0.945	31.658	-17.496	-17.496	0.000	0.000	0.000	0.000
57	C	59	LEU	0	-0.020	-0.010	33.148	0.633	0.633	0.000	0.000	0.000	0.000
58	C	60	GLN	0	0.001	-0.009	33.696	-0.089	-0.089	0.000	0.000	0.000	0.000
59	C	61	ASN	0	-0.032	-0.027	36.026	0.004	0.004	0.000	0.000	0.000	0.000
60	C	62	VAL	0	0.034	0.027	36.152	0.456	0.456	0.000	0.000	0.000	0.000
61	C	63	LEU	0	-0.009	0.006	36.780	-0.397	-0.397	0.000	0.000	0.000	0.000
62	C	64	ARG	1	0.899	0.949	38.450	15.429	15.429	0.000	0.000	0.000	0.000
63	C	65	GLU	-1	-0.876	-0.937	40.828	-13.593	-13.593	0.000	0.000	0.000	0.000
64	C	66	ASP	-1	-0.929	-0.959	43.188	-14.215	-14.215	0.000	0.000	0.000	0.000
65	C	67	LYS	1	0.879	0.944	44.443	12.770	12.770	0.000	0.000	0.000	0.000
66	C	68	ALA	0	0.024	0.010	44.776	-0.188	-0.188	0.000	0.000	0.000	0.000
67	C	69	ILE	0	-0.001	-0.012	44.763	0.403	0.403	0.000	0.000	0.000	0.000
68	C	70	LYS	1	0.925	0.965	45.275	12.321	12.321	0.000	0.000	0.000	0.000
69	C	71	GLY	0	0.042	0.022	43.847	-0.083	-0.083	0.000	0.000	0.000	0.000
70	C	72	ILE	0	0.014	0.001	40.591	0.365	0.365	0.000	0.000	0.000	0.000
71	C	73	PRO	0	0.011	-0.002	44.813	-0.029	-0.029	0.000	0.000	0.000	0.000
72	C	74	GLN	0	0.073	0.034	43.946	-0.223	-0.223	0.000	0.000	0.000	0.000
73	C	75	GLU	-1	-0.863	-0.932	43.611	-13.252	-13.252	0.000	0.000	0.000	0.000
74	C	76	LEU	0	-0.031	-0.026	42.782	-0.169	-0.169	0.000	0.000	0.000	0.000
75	C	77	ALA	0	-0.029	-0.011	39.873	-0.336	-0.336	0.000	0.000	0.000	0.000
76	C	78	LEU	0	0.034	0.016	38.829	-0.405	-0.405	0.000	0.000	0.000	0.000
77	C	79	LYS	1	0.842	0.944	39.987	13.564	13.564	0.000	0.000	0.000	0.000
78	C	80	ASN	0	0.030	0.008	36.443	0.235	0.235	0.000	0.000	0.000	0.000
79	C	81	ALA	0	-0.002	0.019	35.833	-0.476	-0.476	0.000	0.000	0.000	0.000
80	C	82	LYS	1	0.854	0.908	34.396	17.316	17.316	0.000	0.000	0.000	0.000
81	C	83	GLU	-1	-0.801	-0.885	35.649	-16.023	-16.023	0.000	0.000	0.000	0.000
82	C	84	THR	0	-0.071	-0.039	37.433	-0.119	-0.119	0.000	0.000	0.000	0.000
83	C	85	GLU	-1	-0.916	-0.962	40.190	-14.551	-14.551	0.000	0.000	0.000	0.000
84	C	86	ASP	-1	-0.870	-0.932	42.334	-13.662	-13.662	0.000	0.000	0.000	0.000
85	C	87	GLY	0	-0.050	-0.028	44.280	-0.022	-0.022	0.000	0.000	0.000	0.000
86	C	88	GLN	0	-0.076	-0.036	39.256	-0.416	-0.416	0.000	0.000	0.000	0.000
87	C	89	PHE	0	-0.012	-0.021	35.374	0.100	0.100	0.000	0.000	0.000	0.000
88	C	90	LYS	1	0.858	0.944	36.800	15.680	15.680	0.000	0.000	0.000	0.000
89	C	91	VAL	0	-0.001	-0.010	31.823	-0.347	-0.347	0.000	0.000	0.000	0.000
90	C	92	PRO	0	-0.005	-0.009	30.875	0.432	0.432	0.000	0.000	0.000	0.000
91	C	93	THR	0	-0.045	-0.021	32.074	0.003	0.003	0.000	0.000	0.000	0.000
92	C	94	ILE	-1	-0.934	-0.953	26.935	-20.473	-20.473	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:LYS)