FMO DATABASE

FMODB ID: N6RJQ

Calculation Name: 2FDB-M-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FDB

Chain ID: M

ChEMBL ID:

UniProt ID: P55075

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-1513961.847379
FMO2-HF: Nuclear repulsion	1453259.956625
FMO2-HF: Total energy	-60701.890754
FMO2-MP2: Total energy	-60878.286398

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(M:32:PHE)

Summations of interaction energy for fragment #1(M:32:PHE)

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.
164.042	168.138	0.403	-1.37	-3.131	-0.004

Interaction energy analysis for fragmet #1(M:32:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.945 / q_NPA : 0.957

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	M	34	GLN	0	0.087	0.039	3.904	6.025	7.545	-0.010	-0.614	-0.897	0.001
4	M	35	HIS	0	0.067	0.045	2.975	1.430	3.060	0.182	-0.475	-1.337	-0.004
5	M	36	VAL	0	0.028	0.005	2.637	5.650	6.512	0.232	-0.276	-0.819	-0.001
6	M	37	ARG	1	0.910	0.974	5.131	31.460	31.544	-0.001	-0.005	-0.078	0.000
7	M	38	GLU	-1	-0.892	-0.936	7.924	-25.454	-25.454	0.000	0.000	0.000	0.000
8	M	39	GLN	0	0.018	-0.009	7.077	3.972	3.972	0.000	0.000	0.000	0.000
9	M	40	SER	0	-0.071	-0.046	8.721	2.514	2.514	0.000	0.000	0.000	0.000
10	M	41	LEU	0	-0.077	-0.027	10.874	2.064	2.064	0.000	0.000	0.000	0.000
11	M	42	VAL	0	-0.055	-0.029	13.470	1.744	1.744	0.000	0.000	0.000	0.000
12	M	43	THR	0	-0.076	-0.064	13.840	-0.469	-0.469	0.000	0.000	0.000	0.000
13	M	44	ASP	-1	-0.767	-0.856	11.123	-22.411	-22.411	0.000	0.000	0.000	0.000
14	M	45	GLN	0	-0.064	-0.057	13.805	1.883	1.883	0.000	0.000	0.000	0.000
15	M	46	LEU	0	0.007	0.016	11.856	0.771	0.771	0.000	0.000	0.000	0.000
16	M	47	SER	0	-0.025	-0.028	10.937	-0.122	-0.122	0.000	0.000	0.000	0.000
17	M	48	ARG	1	0.938	0.970	13.473	16.935	16.935	0.000	0.000	0.000	0.000
18	M	49	ARG	1	0.808	0.911	15.024	14.739	14.739	0.000	0.000	0.000	0.000
19	M	50	LEU	0	-0.021	-0.003	15.522	0.825	0.825	0.000	0.000	0.000	0.000
20	M	51	ILE	0	0.036	0.005	17.530	0.135	0.135	0.000	0.000	0.000	0.000
21	M	52	ARG	1	0.924	0.963	17.716	15.188	15.188	0.000	0.000	0.000	0.000
22	M	53	THR	0	0.028	0.008	22.985	0.119	0.119	0.000	0.000	0.000	0.000
23	M	54	TYR	0	-0.032	-0.024	23.118	0.063	0.063	0.000	0.000	0.000	0.000
24	M	55	GLN	0	0.057	0.038	28.512	0.328	0.328	0.000	0.000	0.000	0.000
25	M	56	LEU	0	-0.019	-0.009	26.452	-0.169	-0.169	0.000	0.000	0.000	0.000
26	M	57	TYR	0	0.032	0.028	30.285	0.327	0.327	0.000	0.000	0.000	0.000
27	M	58	SER	0	0.017	-0.001	31.899	-0.232	-0.232	0.000	0.000	0.000	0.000
28	M	59	ARG	1	0.866	0.928	32.243	9.603	9.603	0.000	0.000	0.000	0.000
29	M	60	THR	0	-0.065	-0.041	34.555	0.284	0.284	0.000	0.000	0.000	0.000
30	M	61	SER	0	-0.041	-0.037	37.365	0.178	0.178	0.000	0.000	0.000	0.000
31	M	62	GLY	0	0.010	0.019	37.778	0.235	0.235	0.000	0.000	0.000	0.000
32	M	63	LYS	0	-0.013	0.016	38.009	0.107	0.107	0.000	0.000	0.000	0.000
33	M	64	HIS	0	0.018	-0.004	33.737	-0.454	-0.454	0.000	0.000	0.000	0.000
34	M	65	VAL	0	-0.085	-0.042	31.292	0.196	0.196	0.000	0.000	0.000	0.000
35	M	66	GLN	0	0.032	0.019	33.662	-0.026	-0.026	0.000	0.000	0.000	0.000
36	M	67	VAL	0	-0.054	-0.040	32.103	0.026	0.026	0.000	0.000	0.000	0.000
37	M	68	LEU	0	0.051	0.032	35.540	0.046	0.046	0.000	0.000	0.000	0.000
38	M	69	ALA	0	0.068	0.022	38.736	-0.102	-0.102	0.000	0.000	0.000	0.000
39	M	70	ASN	0	-0.008	-0.002	40.600	-0.144	-0.144	0.000	0.000	0.000	0.000
40	M	71	LYS	1	0.886	0.944	36.384	8.244	8.244	0.000	0.000	0.000	0.000
41	M	72	ARG	0	-0.012	0.020	37.990	-0.292	-0.292	0.000	0.000	0.000	0.000
42	M	73	ILE	0	0.011	0.002	32.626	-0.113	-0.113	0.000	0.000	0.000	0.000
43	M	74	ASN	0	-0.076	-0.052	36.645	0.015	0.015	0.000	0.000	0.000	0.000
44	M	75	ALA	0	0.022	-0.001	35.163	-0.229	-0.229	0.000	0.000	0.000	0.000
45	M	76	MET	0	-0.036	-0.025	36.958	0.136	0.136	0.000	0.000	0.000	0.000
46	M	77	ALA	0	0.048	0.052	37.549	0.165	0.165	0.000	0.000	0.000	0.000
47	M	78	GLU	-1	-0.810	-0.911	39.042	-7.428	-7.428	0.000	0.000	0.000	0.000
48	M	79	ASP	-1	-0.842	-0.904	37.052	-8.444	-8.444	0.000	0.000	0.000	0.000
49	M	80	GLY	0	0.007	-0.003	37.384	0.185	0.185	0.000	0.000	0.000	0.000
50	M	81	ASP	-1	-0.854	-0.931	38.460	-7.669	-7.669	0.000	0.000	0.000	0.000
51	M	82	PRO	0	0.073	0.025	37.094	-0.283	-0.283	0.000	0.000	0.000	0.000
52	M	83	PHE	0	-0.007	-0.004	35.966	-0.261	-0.261	0.000	0.000	0.000	0.000
53	M	84	ALA	0	-0.017	-0.018	34.278	-0.193	-0.193	0.000	0.000	0.000	0.000
54	M	85	LYS	1	0.797	0.923	32.377	8.139	8.139	0.000	0.000	0.000	0.000
55	M	86	LEU	0	-0.053	-0.026	28.393	-0.031	-0.031	0.000	0.000	0.000	0.000
56	M	87	ILE	0	0.019	0.001	25.111	-0.238	-0.238	0.000	0.000	0.000	0.000
57	M	88	VAL	0	-0.043	-0.028	21.054	0.003	0.003	0.000	0.000	0.000	0.000
58	M	89	GLU	-1	-0.848	-0.910	19.408	-13.840	-13.840	0.000	0.000	0.000	0.000
59	M	90	THR	0	-0.007	-0.002	14.885	-0.143	-0.143	0.000	0.000	0.000	0.000
60	M	91	ASP	-1	-0.809	-0.878	16.610	-15.857	-15.857	0.000	0.000	0.000	0.000
61	M	92	THR	0	0.015	-0.001	11.310	-0.864	-0.864	0.000	0.000	0.000	0.000
62	M	93	PHE	0	0.041	0.020	6.254	-0.080	-0.080	0.000	0.000	0.000	0.000
63	M	94	GLY	0	0.025	0.005	10.189	1.408	1.408	0.000	0.000	0.000	0.000
64	M	95	SER	0	0.002	-0.004	11.973	0.943	0.943	0.000	0.000	0.000	0.000
65	M	96	ARG	1	0.850	0.945	13.962	19.123	19.123	0.000	0.000	0.000	0.000
66	M	97	VAL	0	0.038	0.014	16.256	-0.353	-0.353	0.000	0.000	0.000	0.000
67	M	98	ARG	1	0.764	0.861	19.017	14.381	14.381	0.000	0.000	0.000	0.000
68	M	99	VAL	0	0.035	0.011	22.398	-0.072	-0.072	0.000	0.000	0.000	0.000
69	M	100	ARG	1	0.855	0.924	25.505	10.520	10.520	0.000	0.000	0.000	0.000
70	M	101	GLY	0	0.053	0.034	28.371	-0.050	-0.050	0.000	0.000	0.000	0.000
71	M	102	ALA	0	-0.037	-0.025	31.406	-0.016	-0.016	0.000	0.000	0.000	0.000
72	M	103	GLU	-1	-0.870	-0.928	32.300	-8.041	-8.041	0.000	0.000	0.000	0.000
73	M	104	THR	0	-0.038	-0.022	35.167	0.043	0.043	0.000	0.000	0.000	0.000
74	M	105	GLY	0	0.049	0.040	32.039	0.051	0.051	0.000	0.000	0.000	0.000
75	M	106	LEU	0	-0.055	-0.019	31.635	-0.217	-0.217	0.000	0.000	0.000	0.000
76	M	107	TYR	0	0.041	0.006	24.958	-0.051	-0.051	0.000	0.000	0.000	0.000
77	M	108	ILE	0	0.028	0.008	28.263	0.359	0.359	0.000	0.000	0.000	0.000
78	M	109	CYS	0	-0.051	0.000	27.547	-0.370	-0.370	0.000	0.000	0.000	0.000
79	M	110	MET	0	0.008	0.019	28.478	0.373	0.373	0.000	0.000	0.000	0.000
80	M	111	ASN	0	0.018	0.001	29.801	-0.114	-0.114	0.000	0.000	0.000	0.000
81	M	112	LYS	1	1.047	1.007	32.165	8.359	8.359	0.000	0.000	0.000	0.000
82	M	113	LYS	1	0.930	0.975	33.105	7.933	7.933	0.000	0.000	0.000	0.000
83	M	114	GLY	0	0.085	0.049	32.448	0.225	0.225	0.000	0.000	0.000	0.000
84	M	115	LYS	1	0.886	0.947	33.536	7.939	7.939	0.000	0.000	0.000	0.000
85	M	116	LEU	0	0.069	0.045	30.454	-0.156	-0.156	0.000	0.000	0.000	0.000
86	M	117	ILE	0	-0.058	-0.045	32.640	0.393	0.393	0.000	0.000	0.000	0.000
87	M	118	ALA	0	0.101	0.066	32.432	-0.297	-0.297	0.000	0.000	0.000	0.000
88	M	119	LYS	1	0.794	0.889	28.722	10.469	10.469	0.000	0.000	0.000	0.000
89	M	120	SER	0	0.079	0.022	31.780	-0.127	-0.127	0.000	0.000	0.000	0.000
90	M	121	ASN	0	0.024	0.026	28.360	-0.449	-0.449	0.000	0.000	0.000	0.000
91	M	122	GLY	0	0.076	0.020	26.663	0.087	0.087	0.000	0.000	0.000	0.000
92	M	123	LYS	1	0.953	0.977	20.057	13.653	13.653	0.000	0.000	0.000	0.000
93	M	124	GLY	0	0.031	0.017	22.995	-0.511	-0.511	0.000	0.000	0.000	0.000
94	M	125	LYS	1	0.981	0.974	19.175	14.622	14.622	0.000	0.000	0.000	0.000
95	M	126	ASP	-1	-0.818	-0.904	22.681	-10.917	-10.917	0.000	0.000	0.000	0.000
96	M	127	CYS	0	-0.090	-0.051	24.696	0.570	0.570	0.000	0.000	0.000	0.000
97	M	128	VAL	0	-0.003	0.022	18.549	-0.030	-0.030	0.000	0.000	0.000	0.000
98	M	129	PHE	0	-0.025	-0.024	21.139	0.551	0.551	0.000	0.000	0.000	0.000
99	M	130	THR	0	0.022	0.023	16.714	-0.695	-0.695	0.000	0.000	0.000	0.000
100	M	131	GLU	-1	-0.873	-0.924	18.429	-13.656	-13.656	0.000	0.000	0.000	0.000
101	M	132	ILE	0	-0.001	-0.006	18.321	-0.843	-0.843	0.000	0.000	0.000	0.000
102	M	133	VAL	0	0.023	0.010	19.376	0.737	0.737	0.000	0.000	0.000	0.000
103	M	134	LEU	0	-0.019	-0.011	21.180	-0.334	-0.334	0.000	0.000	0.000	0.000
104	M	135	GLU	-1	-0.819	-0.911	23.513	-12.284	-12.284	0.000	0.000	0.000	0.000
105	M	136	ASN	0	-0.065	-0.035	25.159	0.177	0.177	0.000	0.000	0.000	0.000
106	M	137	ASN	0	0.001	-0.008	25.302	0.061	0.061	0.000	0.000	0.000	0.000
107	M	138	TYR	0	-0.014	-0.004	26.392	0.182	0.182	0.000	0.000	0.000	0.000
108	M	139	THR	0	-0.020	-0.008	23.273	-0.508	-0.508	0.000	0.000	0.000	0.000
109	M	140	ALA	0	0.026	0.007	23.953	0.616	0.616	0.000	0.000	0.000	0.000
110	M	141	LEU	0	0.022	0.010	22.429	-0.506	-0.506	0.000	0.000	0.000	0.000
111	M	142	GLN	0	0.029	0.029	20.561	0.873	0.873	0.000	0.000	0.000	0.000
112	M	143	ASN	0	-0.028	-0.029	22.269	-0.474	-0.474	0.000	0.000	0.000	0.000
113	M	144	ALA	0	0.057	0.032	19.507	-0.117	-0.117	0.000	0.000	0.000	0.000
114	M	145	LYS	1	0.873	0.943	21.223	10.505	10.505	0.000	0.000	0.000	0.000
115	M	146	TYR	0	-0.015	-0.020	23.900	0.202	0.202	0.000	0.000	0.000	0.000
116	M	147	GLU	-1	-0.722	-0.856	19.145	-15.256	-15.256	0.000	0.000	0.000	0.000
117	M	148	GLY	0	0.036	0.032	23.442	-0.150	-0.150	0.000	0.000	0.000	0.000
118	M	149	TRP	0	-0.098	-0.053	26.604	0.479	0.479	0.000	0.000	0.000	0.000
119	M	150	TYR	0	0.019	-0.009	23.968	-0.170	-0.170	0.000	0.000	0.000	0.000
120	M	151	MET	0	-0.030	-0.003	26.583	0.538	0.538	0.000	0.000	0.000	0.000
121	M	152	ALA	0	0.018	0.001	29.211	-0.049	-0.049	0.000	0.000	0.000	0.000
122	M	153	PHE	0	-0.008	-0.006	31.797	0.201	0.201	0.000	0.000	0.000	0.000
123	M	154	THR	0	-0.047	-0.022	35.894	0.082	0.082	0.000	0.000	0.000	0.000
124	M	155	ARG	1	0.943	0.965	39.330	7.275	7.275	0.000	0.000	0.000	0.000
125	M	156	LYS	1	0.978	0.980	41.624	6.593	6.593	0.000	0.000	0.000	0.000
126	M	157	GLY	0	0.135	0.070	39.166	0.087	0.087	0.000	0.000	0.000	0.000
127	M	158	ARG	1	0.940	0.982	39.213	6.746	6.746	0.000	0.000	0.000	0.000
128	M	159	PRO	0	0.045	0.022	35.987	-0.105	-0.105	0.000	0.000	0.000	0.000
129	M	160	ARG	1	0.805	0.896	35.288	8.259	8.259	0.000	0.000	0.000	0.000
130	M	161	LYS	1	0.856	0.920	34.664	7.939	7.939	0.000	0.000	0.000	0.000
131	M	162	GLY	0	0.096	0.041	31.865	-0.007	-0.007	0.000	0.000	0.000	0.000
132	M	163	SER	0	-0.019	0.003	32.420	-0.156	-0.156	0.000	0.000	0.000	0.000
133	M	164	LYS	1	0.928	0.971	34.508	8.128	8.128	0.000	0.000	0.000	0.000
134	M	165	THR	0	-0.047	-0.014	30.866	-0.073	-0.073	0.000	0.000	0.000	0.000
135	M	166	ARG	1	0.940	0.944	30.348	9.051	9.051	0.000	0.000	0.000	0.000
136	M	167	GLN	0	0.055	0.038	23.436	0.241	0.241	0.000	0.000	0.000	0.000
137	M	168	HIS	0	0.088	0.050	28.480	-0.029	-0.029	0.000	0.000	0.000	0.000
138	M	169	GLN	0	-0.022	-0.016	31.205	0.212	0.212	0.000	0.000	0.000	0.000
139	M	170	ARG	1	1.034	1.004	32.454	8.123	8.123	0.000	0.000	0.000	0.000
140	M	171	GLU	-1	-0.811	-0.888	33.888	-8.225	-8.225	0.000	0.000	0.000	0.000
141	M	172	VAL	0	-0.023	-0.012	28.706	0.000	0.000	0.000	0.000	0.000	0.000
142	M	173	HIS	0	-0.018	0.019	28.910	-0.105	-0.105	0.000	0.000	0.000	0.000
143	M	174	PHE	0	-0.019	-0.016	27.910	0.400	0.400	0.000	0.000	0.000	0.000
144	M	175	MET	0	0.019	0.017	28.374	-0.274	-0.274	0.000	0.000	0.000	0.000
145	M	176	LYS	1	0.805	0.891	21.110	13.911	13.911	0.000	0.000	0.000	0.000
146	M	177	ARG	1	0.856	0.914	27.438	8.724	8.724	0.000	0.000	0.000	0.000
147	M	178	LEU	0	0.065	0.027	28.054	-0.174	-0.174	0.000	0.000	0.000	0.000
148	M	179	PRO	0	-0.032	-0.021	29.338	0.230	0.230	0.000	0.000	0.000	0.000
149	M	180	ARG	0	0.094	0.077	32.535	-0.757	-0.757	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:32:PHE)