FMO DATABASE

FMODB ID: 97412

Calculation Name: 3FF9-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FF9

Chain ID: A

ChEMBL ID:

UniProt ID: O88713

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	112
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-989349.078508
FMO2-HF: Nuclear repulsion	941877.783388
FMO2-HF: Total energy	-47471.29512
FMO2-MP2: Total energy	-47606.190045

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:74:MET)

Summations of interaction energy for fragment #1(A:74: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.
-41.254	-39.649	21.978	-13.878	-9.704	-0.146

Interaction energy analysis for fragmet #1(A:74:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.858

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	76	PRO	0	0.029	0.027	2.733	-6.524	-3.800	0.998	-1.699	-2.023	-0.015
4	A	77	ILE	0	0.084	0.023	4.738	2.322	2.527	-0.001	-0.012	-0.191	0.000
8	A	81	ARG	1	0.925	0.945	4.632	39.237	39.365	-0.001	-0.010	-0.117	0.000
111	A	188	LEU	0	-0.075	-0.043	1.872	-2.436	-4.613	6.101	-2.432	-1.492	-0.006
112	A	189	TYR	-1	-0.789	-0.873	1.700	-127.323	-126.598	14.881	-9.725	-5.881	-0.125
5	A	78	LEU	0	-0.002	-0.009	5.814	1.477	1.477	0.000	0.000	0.000	0.000
6	A	79	TRP	0	-0.048	-0.015	6.771	1.540	1.540	0.000	0.000	0.000	0.000
7	A	80	THR	0	0.012	0.014	6.415	-2.176	-2.176	0.000	0.000	0.000	0.000
9	A	82	ASN	0	0.017	0.006	7.530	2.555	2.555	0.000	0.000	0.000	0.000
10	A	83	GLY	0	0.054	0.031	10.206	-0.163	-0.163	0.000	0.000	0.000	0.000
11	A	84	SER	0	0.005	-0.002	7.951	-2.359	-2.359	0.000	0.000	0.000	0.000
12	A	85	HIS	0	0.009	0.004	8.582	-1.609	-1.609	0.000	0.000	0.000	0.000
13	A	87	TYR	0	0.026	-0.003	8.192	3.051	3.051	0.000	0.000	0.000	0.000
14	A	88	TYR	0	-0.004	0.018	10.759	-0.670	-0.670	0.000	0.000	0.000	0.000
15	A	89	PHE	0	0.046	0.005	12.659	1.238	1.238	0.000	0.000	0.000	0.000
16	A	90	SER	0	-0.008	0.007	14.929	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	91	MET	0	0.039	0.016	16.969	0.148	0.148	0.000	0.000	0.000	0.000
18	A	92	GLU	-1	-0.860	-0.919	18.939	-13.225	-13.225	0.000	0.000	0.000	0.000
19	A	93	LYS	1	0.929	0.964	21.409	11.587	11.587	0.000	0.000	0.000	0.000
20	A	94	LYS	1	0.829	0.918	21.284	13.831	13.831	0.000	0.000	0.000	0.000
21	A	95	ASP	-1	-0.715	-0.833	25.522	-11.144	-11.144	0.000	0.000	0.000	0.000
22	A	96	TRP	0	0.015	0.007	25.393	-0.501	-0.501	0.000	0.000	0.000	0.000
23	A	97	ASN	0	-0.025	-0.021	25.957	-0.600	-0.600	0.000	0.000	0.000	0.000
24	A	98	SER	0	-0.059	-0.060	25.415	-0.362	-0.362	0.000	0.000	0.000	0.000
25	A	99	SER	0	-0.045	-0.033	22.059	-0.684	-0.684	0.000	0.000	0.000	0.000
26	A	100	LEU	0	0.006	0.000	21.222	-0.838	-0.838	0.000	0.000	0.000	0.000
27	A	101	LYS	1	0.939	0.978	21.216	11.104	11.104	0.000	0.000	0.000	0.000
28	A	102	PHE	0	0.064	0.034	15.059	-0.752	-0.752	0.000	0.000	0.000	0.000
29	A	103	CYS	0	-0.112	-0.021	14.760	-0.221	-0.221	0.000	0.000	0.000	0.000
30	A	104	ALA	0	0.059	0.050	16.445	-1.364	-1.364	0.000	0.000	0.000	0.000
31	A	105	ASP	-1	-0.886	-0.949	17.507	-16.234	-16.234	0.000	0.000	0.000	0.000
32	A	106	LYS	1	0.838	0.933	13.149	18.700	18.700	0.000	0.000	0.000	0.000
33	A	107	GLY	0	0.003	0.016	12.643	-2.663	-2.663	0.000	0.000	0.000	0.000
34	A	108	SER	0	-0.114	-0.077	12.773	-1.897	-1.897	0.000	0.000	0.000	0.000
35	A	109	HIS	0	0.067	0.040	14.631	1.689	1.689	0.000	0.000	0.000	0.000
36	A	110	LEU	0	0.028	0.007	16.900	-0.932	-0.932	0.000	0.000	0.000	0.000
37	A	111	LEU	0	-0.053	-0.019	16.617	-0.190	-0.190	0.000	0.000	0.000	0.000
38	A	112	THR	0	0.000	0.008	18.413	0.725	0.725	0.000	0.000	0.000	0.000
39	A	113	PHE	0	-0.025	-0.020	19.086	-0.891	-0.891	0.000	0.000	0.000	0.000
40	A	114	PRO	0	0.027	0.023	20.265	0.701	0.701	0.000	0.000	0.000	0.000
41	A	115	ASP	-1	-0.871	-0.944	21.105	-14.005	-14.005	0.000	0.000	0.000	0.000
42	A	116	ASN	0	-0.012	-0.005	24.176	0.616	0.616	0.000	0.000	0.000	0.000
43	A	117	GLN	0	0.014	0.007	23.680	0.401	0.401	0.000	0.000	0.000	0.000
44	A	118	GLY	0	0.029	0.007	21.152	-0.459	-0.459	0.000	0.000	0.000	0.000
45	A	119	VAL	0	-0.031	-0.018	21.926	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	120	LYS	1	0.943	0.975	23.471	11.445	11.445	0.000	0.000	0.000	0.000
47	A	121	LEU	0	0.084	0.043	21.274	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	122	PHE	0	-0.012	-0.008	15.557	-0.485	-0.485	0.000	0.000	0.000	0.000
49	A	123	GLY	0	0.057	0.022	20.203	-0.271	-0.271	0.000	0.000	0.000	0.000
50	A	124	GLU	-1	-0.893	-0.951	22.180	-12.290	-12.290	0.000	0.000	0.000	0.000
51	A	125	TYR	0	-0.037	-0.007	16.271	0.051	0.051	0.000	0.000	0.000	0.000
52	A	126	LEU	0	-0.044	-0.002	18.995	-0.282	-0.282	0.000	0.000	0.000	0.000
53	A	127	GLY	0	0.050	0.028	21.352	0.476	0.476	0.000	0.000	0.000	0.000
54	A	128	GLN	0	0.005	-0.029	24.213	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	129	ASP	-1	-0.905	-0.929	24.266	-11.167	-11.167	0.000	0.000	0.000	0.000
56	A	130	PHE	0	-0.034	-0.025	24.654	-0.437	-0.437	0.000	0.000	0.000	0.000
57	A	131	TYR	0	-0.006	-0.006	18.678	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	132	TRP	0	-0.034	-0.030	23.247	0.147	0.147	0.000	0.000	0.000	0.000
59	A	133	ILE	0	-0.017	-0.016	21.588	-0.863	-0.863	0.000	0.000	0.000	0.000
60	A	134	GLY	0	0.019	0.016	21.889	0.516	0.516	0.000	0.000	0.000	0.000
61	A	135	LEU	0	-0.036	-0.015	23.200	0.135	0.135	0.000	0.000	0.000	0.000
62	A	136	ARG	1	0.879	0.901	26.675	11.591	11.591	0.000	0.000	0.000	0.000
63	A	137	ASN	0	-0.009	0.004	30.090	0.077	0.077	0.000	0.000	0.000	0.000
64	A	138	ILE	0	-0.034	-0.008	31.510	0.174	0.174	0.000	0.000	0.000	0.000
65	A	139	ASP	-1	-0.893	-0.943	34.399	-8.537	-8.537	0.000	0.000	0.000	0.000
66	A	140	GLY	0	0.047	0.027	35.309	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	141	TRP	0	-0.039	-0.029	30.506	-0.324	-0.324	0.000	0.000	0.000	0.000
68	A	142	ARG	1	0.911	0.950	29.528	10.435	10.435	0.000	0.000	0.000	0.000
69	A	143	TRP	0	0.023	-0.001	23.408	-0.467	-0.467	0.000	0.000	0.000	0.000
70	A	144	GLU	-1	-0.807	-0.884	23.359	-11.859	-11.859	0.000	0.000	0.000	0.000
71	A	145	GLY	0	-0.008	-0.004	23.261	-0.582	-0.582	0.000	0.000	0.000	0.000
72	A	146	GLY	0	0.007	0.014	24.246	-0.263	-0.263	0.000	0.000	0.000	0.000
73	A	147	PRO	0	-0.022	0.002	25.283	0.503	0.503	0.000	0.000	0.000	0.000
74	A	148	ALA	0	0.041	0.010	28.377	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	149	LEU	0	-0.038	-0.018	28.425	-0.324	-0.324	0.000	0.000	0.000	0.000
76	A	150	SER	0	-0.004	-0.009	30.077	0.312	0.312	0.000	0.000	0.000	0.000
77	A	151	LEU	0	-0.038	-0.012	26.681	0.166	0.166	0.000	0.000	0.000	0.000
78	A	153	ARG	1	0.943	0.966	31.111	8.680	8.680	0.000	0.000	0.000	0.000
79	A	154	ILE	0	0.016	0.025	29.912	-0.282	-0.282	0.000	0.000	0.000	0.000
80	A	155	LEU	0	-0.025	-0.015	32.517	0.346	0.346	0.000	0.000	0.000	0.000
81	A	156	THR	0	-0.029	-0.027	34.568	-0.246	-0.246	0.000	0.000	0.000	0.000
82	A	157	ASN	0	0.027	0.014	36.996	0.233	0.233	0.000	0.000	0.000	0.000
83	A	158	SER	0	0.025	0.004	39.219	0.247	0.247	0.000	0.000	0.000	0.000
84	A	159	LEU	0	0.022	0.012	39.376	-0.238	-0.238	0.000	0.000	0.000	0.000
85	A	160	ILE	0	0.005	0.006	39.821	-0.098	-0.098	0.000	0.000	0.000	0.000
86	A	161	GLN	0	-0.021	-0.003	35.349	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	162	ARG	1	0.937	0.954	34.364	8.534	8.534	0.000	0.000	0.000	0.000
88	A	163	CYS	0	-0.026	-0.014	29.260	-0.443	-0.443	0.000	0.000	0.000	0.000
89	A	164	GLY	0	0.050	0.018	28.463	0.328	0.328	0.000	0.000	0.000	0.000
90	A	165	ALA	0	-0.030	-0.014	25.948	-0.495	-0.495	0.000	0.000	0.000	0.000
91	A	166	ILE	0	-0.034	-0.018	21.800	0.288	0.288	0.000	0.000	0.000	0.000
92	A	167	HIS	0	0.011	0.000	24.374	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	168	ARG	1	0.836	0.915	22.756	12.207	12.207	0.000	0.000	0.000	0.000
94	A	169	ASN	0	-0.033	-0.011	25.926	0.052	0.052	0.000	0.000	0.000	0.000
95	A	170	GLY	0	0.005	0.013	27.326	0.287	0.287	0.000	0.000	0.000	0.000
96	A	171	LEU	0	-0.010	-0.010	25.328	-0.334	-0.334	0.000	0.000	0.000	0.000
97	A	172	GLN	0	0.026	0.012	28.852	0.519	0.519	0.000	0.000	0.000	0.000
98	A	173	ALA	0	-0.004	0.008	30.404	-0.353	-0.353	0.000	0.000	0.000	0.000
99	A	174	SER	0	-0.007	-0.014	31.414	0.329	0.329	0.000	0.000	0.000	0.000
100	A	175	SER	0	0.043	0.021	33.479	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	177	GLU	-1	-0.889	-0.940	30.714	-9.091	-9.091	0.000	0.000	0.000	0.000
102	A	178	VAL	0	-0.042	-0.013	30.269	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	179	ALA	0	0.032	0.007	27.989	-0.390	-0.390	0.000	0.000	0.000	0.000
104	A	180	LEU	0	0.000	0.007	25.712	0.141	0.141	0.000	0.000	0.000	0.000
105	A	181	GLN	0	-0.013	-0.002	19.814	0.402	0.402	0.000	0.000	0.000	0.000
106	A	182	TRP	0	0.036	0.000	17.875	0.606	0.606	0.000	0.000	0.000	0.000
107	A	183	ILE	0	0.018	0.009	15.856	-0.676	-0.676	0.000	0.000	0.000	0.000
108	A	185	LYS	1	0.931	0.964	12.882	18.362	18.362	0.000	0.000	0.000	0.000
109	A	186	LYS	1	0.882	0.940	8.650	33.321	33.321	0.000	0.000	0.000	0.000
110	A	187	VAL	0	0.026	0.021	8.762	-0.956	-0.956	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:MET)