FMO DATABASE

FMODB ID: 924J2

Calculation Name: 3OFH-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OFH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ERE7

Base Structure: X-ray

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	86
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-598065.461545
FMO2-HF: Nuclear repulsion	562685.718709
FMO2-HF: Total energy	-35379.742836
FMO2-MP2: Total energy	-35479.470094

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:98:MET)

Summations of interaction energy for fragment #1(A:98: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.
-8.551	-5.51	0.677	-1.762	-1.956	-0.017

Interaction energy analysis for fragmet #1(A:98:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.922

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	100	LYS	1	1.005	1.009	2.674	37.700	40.741	0.677	-1.762	-1.956	-0.017
4	A	101	LYS	1	1.007	1.001	4.865	26.028	26.028	0.000	0.000	0.000	0.000
5	A	102	GLY	0	-0.031	-0.018	6.456	1.444	1.444	0.000	0.000	0.000	0.000
6	A	103	LYS	1	0.877	0.931	10.261	15.803	15.803	0.000	0.000	0.000	0.000
7	A	104	THR	0	-0.021	0.021	11.725	0.804	0.804	0.000	0.000	0.000	0.000
8	A	105	LEU	0	0.002	0.006	12.282	-2.100	-2.100	0.000	0.000	0.000	0.000
9	A	106	MET	0	-0.028	-0.012	14.351	0.949	0.949	0.000	0.000	0.000	0.000
10	A	107	MET	0	-0.003	0.012	16.105	-0.345	-0.345	0.000	0.000	0.000	0.000
11	A	108	PHE	0	-0.022	-0.013	19.221	0.300	0.300	0.000	0.000	0.000	0.000
12	A	109	VAL	0	0.019	0.013	21.143	0.107	0.107	0.000	0.000	0.000	0.000
13	A	110	THR	0	0.006	0.001	24.954	0.035	0.035	0.000	0.000	0.000	0.000
14	A	111	VAL	0	-0.011	0.000	27.641	0.142	0.142	0.000	0.000	0.000	0.000
15	A	112	SER	0	-0.005	-0.007	31.331	0.129	0.129	0.000	0.000	0.000	0.000
16	A	113	GLY	0	0.026	-0.004	34.205	0.142	0.142	0.000	0.000	0.000	0.000
17	A	114	ASN	0	-0.080	-0.037	35.150	0.070	0.070	0.000	0.000	0.000	0.000
18	A	115	PRO	0	0.005	0.022	33.767	0.240	0.240	0.000	0.000	0.000	0.000
19	A	116	THR	0	-0.024	-0.049	35.513	-0.160	-0.160	0.000	0.000	0.000	0.000
20	A	117	GLU	-1	-0.839	-0.936	31.939	-9.708	-9.708	0.000	0.000	0.000	0.000
21	A	118	LYS	1	0.794	0.888	33.965	8.881	8.881	0.000	0.000	0.000	0.000
22	A	119	GLU	-1	-0.758	-0.843	36.448	-8.227	-8.227	0.000	0.000	0.000	0.000
23	A	120	THR	0	-0.017	-0.029	30.449	-0.110	-0.110	0.000	0.000	0.000	0.000
24	A	121	GLU	-1	-0.877	-0.906	31.966	-9.753	-9.753	0.000	0.000	0.000	0.000
25	A	122	GLU	-1	-0.903	-0.950	33.204	-8.303	-8.303	0.000	0.000	0.000	0.000
26	A	123	ILE	0	-0.003	0.009	33.126	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	124	THR	0	-0.007	-0.030	29.201	-0.205	-0.205	0.000	0.000	0.000	0.000
28	A	125	SER	0	-0.074	-0.048	30.440	-0.227	-0.227	0.000	0.000	0.000	0.000
29	A	126	LEU	0	0.035	0.021	32.546	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	127	TRP	0	0.014	0.014	29.519	-0.208	-0.208	0.000	0.000	0.000	0.000
31	A	128	GLN	0	0.012	0.013	26.416	0.056	0.056	0.000	0.000	0.000	0.000
32	A	129	GLY	0	0.008	0.004	29.503	-0.109	-0.109	0.000	0.000	0.000	0.000
33	A	130	SER	0	-0.043	-0.039	32.256	0.178	0.178	0.000	0.000	0.000	0.000
34	A	131	LEU	0	-0.020	-0.001	25.917	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	132	PHE	0	-0.012	-0.013	26.356	-0.119	-0.119	0.000	0.000	0.000	0.000
36	A	133	ASN	0	-0.033	-0.018	30.022	0.057	0.057	0.000	0.000	0.000	0.000
37	A	134	ALA	0	-0.025	0.000	30.210	0.230	0.230	0.000	0.000	0.000	0.000
38	A	135	ASN	0	-0.065	-0.034	28.746	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	136	TYR	0	0.008	0.007	24.619	-0.532	-0.532	0.000	0.000	0.000	0.000
40	A	137	ASP	-1	-0.842	-0.890	22.003	-13.364	-13.364	0.000	0.000	0.000	0.000
41	A	138	VAL	0	0.005	-0.006	21.995	-0.805	-0.805	0.000	0.000	0.000	0.000
42	A	139	GLN	0	0.018	0.013	20.320	0.196	0.196	0.000	0.000	0.000	0.000
43	A	140	ARG	1	0.850	0.924	22.176	10.115	10.115	0.000	0.000	0.000	0.000
44	A	141	PHE	0	-0.031	-0.024	20.365	0.123	0.123	0.000	0.000	0.000	0.000
45	A	142	ILE	0	0.023	0.027	24.613	-0.293	-0.293	0.000	0.000	0.000	0.000
46	A	143	VAL	0	-0.021	-0.017	21.999	-0.203	-0.203	0.000	0.000	0.000	0.000
47	A	144	GLY	0	-0.019	-0.017	25.418	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	145	SER	0	0.010	0.003	28.729	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	146	ASP	-1	-0.785	-0.859	29.939	-10.572	-10.572	0.000	0.000	0.000	0.000
50	A	147	ARG	1	0.848	0.927	25.121	11.505	11.505	0.000	0.000	0.000	0.000
51	A	148	ALA	0	0.025	0.010	25.362	0.109	0.109	0.000	0.000	0.000	0.000
52	A	149	ILE	0	-0.028	-0.006	19.032	-0.454	-0.454	0.000	0.000	0.000	0.000
53	A	150	PHE	0	0.048	0.005	21.397	0.708	0.708	0.000	0.000	0.000	0.000
54	A	151	MET	0	-0.043	-0.010	14.361	-0.968	-0.968	0.000	0.000	0.000	0.000
55	A	152	LEU	0	0.039	0.028	18.005	0.803	0.803	0.000	0.000	0.000	0.000
56	A	153	ARG	1	0.778	0.851	16.968	13.722	13.722	0.000	0.000	0.000	0.000
57	A	154	ASP	-1	-0.796	-0.892	16.429	-17.510	-17.510	0.000	0.000	0.000	0.000
58	A	155	GLY	0	0.037	0.004	15.949	0.711	0.711	0.000	0.000	0.000	0.000
59	A	156	SER	0	-0.096	-0.075	16.938	0.331	0.331	0.000	0.000	0.000	0.000
60	A	157	TYR	0	0.043	0.032	18.940	0.596	0.596	0.000	0.000	0.000	0.000
61	A	158	ALA	0	-0.003	-0.017	18.732	0.475	0.475	0.000	0.000	0.000	0.000
62	A	159	TRP	0	0.022	0.026	20.828	-0.083	-0.083	0.000	0.000	0.000	0.000
63	A	160	GLU	-1	-0.846	-0.929	23.417	-12.464	-12.464	0.000	0.000	0.000	0.000
64	A	161	ILE	0	-0.037	-0.021	22.448	0.389	0.389	0.000	0.000	0.000	0.000
65	A	162	LYS	1	0.838	0.922	23.035	13.009	13.009	0.000	0.000	0.000	0.000
66	A	163	ASP	-1	-0.821	-0.909	25.101	-11.444	-11.444	0.000	0.000	0.000	0.000
67	A	164	PHE	0	-0.040	-0.017	28.335	0.439	0.439	0.000	0.000	0.000	0.000
68	A	165	LEU	0	-0.007	0.006	25.289	0.341	0.341	0.000	0.000	0.000	0.000
69	A	166	VAL	0	0.022	-0.004	27.235	0.267	0.267	0.000	0.000	0.000	0.000
70	A	167	SER	0	-0.109	-0.052	30.015	0.406	0.406	0.000	0.000	0.000	0.000
71	A	168	GLN	0	-0.014	-0.006	32.410	0.494	0.494	0.000	0.000	0.000	0.000
72	A	169	ASP	-1	-0.850	-0.917	34.106	-8.509	-8.509	0.000	0.000	0.000	0.000
73	A	170	ARG	1	0.838	0.909	35.161	8.677	8.677	0.000	0.000	0.000	0.000
74	A	171	CYS	0	-0.037	-0.004	28.816	-0.301	-0.301	0.000	0.000	0.000	0.000
75	A	172	ALA	0	-0.068	-0.035	30.160	0.233	0.233	0.000	0.000	0.000	0.000
76	A	173	GLU	-1	-0.850	-0.934	25.623	-11.785	-11.785	0.000	0.000	0.000	0.000
77	A	174	VAL	0	-0.020	-0.016	22.720	-0.162	-0.162	0.000	0.000	0.000	0.000
78	A	175	THR	0	-0.041	-0.021	18.206	-0.228	-0.228	0.000	0.000	0.000	0.000
79	A	176	LEU	0	-0.002	-0.014	17.279	-0.392	-0.392	0.000	0.000	0.000	0.000
80	A	177	GLU	-1	-0.952	-0.991	13.093	-23.020	-23.020	0.000	0.000	0.000	0.000
81	A	178	GLY	0	-0.050	-0.018	14.813	-0.484	-0.484	0.000	0.000	0.000	0.000
82	A	179	GLN	0	-0.025	0.001	15.742	0.094	0.094	0.000	0.000	0.000	0.000
83	A	180	MET	0	-0.023	-0.016	19.125	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	181	TYR	0	0.010	0.014	19.752	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	182	PRO	0	0.053	0.014	25.340	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	183	GLY	-1	-0.929	-0.951	27.263	-12.007	-12.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:MET)