FMO DATABASE

FMODB ID: 3GLVL

Calculation Name: 1CFE-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CFE

Chain ID: A

ChEMBL ID:

UniProt ID: P04284

Base Structure: SolutionNMR

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	132
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1195456.679192
FMO2-HF: Nuclear repulsion	1142109.452875
FMO2-HF: Total energy	-53347.226316
FMO2-MP2: Total energy	-53499.885586

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:1:GLN)

Summations of interaction energy for fragment #1(A:1:GLN)

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.
47.665	53.379	29.782	-17.593	-17.903	-0.122

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.882

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	3	SER	0	0.075	0.043	2.744	11.546	16.054	0.010	-2.346	-2.172	-0.008
4	A	4	PRO	0	0.042	0.012	5.001	-1.169	-1.117	-0.001	-0.003	-0.047	0.000
6	A	6	ASP	-1	-0.806	-0.854	1.826	-136.132	-139.781	22.776	-10.991	-8.136	-0.122
7	A	7	TYR	0	0.033	0.008	4.592	3.149	3.296	-0.001	-0.035	-0.111	0.000
61	A	61	ASP	-1	-0.916	-0.955	4.722	-27.909	-27.863	-0.001	-0.001	-0.044	0.000
62	A	62	PHE	0	-0.020	0.000	4.903	-2.920	-2.814	-0.001	-0.001	-0.105	0.000
63	A	63	THR	0	0.010	-0.005	2.238	-11.810	-9.750	6.422	-3.283	-5.199	0.010
64	A	64	GLY	0	0.038	0.001	4.135	4.165	4.379	-0.001	-0.050	-0.163	0.000
65	A	65	ARG	1	0.979	0.976	2.495	41.973	43.786	0.580	-0.839	-1.554	-0.002
66	A	66	ALA	0	-0.001	0.005	4.096	5.140	5.557	-0.001	-0.044	-0.372	0.000
5	A	5	GLN	0	0.063	0.019	5.154	2.512	2.512	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.027	0.015	7.339	2.937	2.937	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.007	0.014	7.256	2.707	2.707	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.013	0.000	6.831	2.225	2.225	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.002	0.019	9.633	3.749	3.749	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.022	-0.007	12.332	2.674	2.674	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.894	-0.911	12.174	-19.549	-19.549	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.020	-0.005	13.560	1.405	1.405	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.743	0.861	15.474	17.277	17.277	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.041	0.023	17.106	0.976	0.976	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.083	-0.062	15.323	1.674	1.674	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.082	-0.034	19.586	0.687	0.687	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.012	0.022	21.975	0.494	0.494	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.056	-0.016	20.800	0.493	0.493	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.020	0.010	20.601	-0.478	-0.478	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.034	0.021	17.669	-0.404	-0.404	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.050	-0.012	15.130	0.174	0.174	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.010	0.008	15.932	-1.318	-1.318	0.000	0.000	0.000	0.000
25	A	25	TRP	0	0.023	-0.002	9.893	-1.042	-1.042	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.787	-0.903	14.777	-15.075	-15.075	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.000	0.018	14.911	0.475	0.475	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.030	0.009	15.948	-0.813	-0.813	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.028	-0.002	17.185	0.032	0.032	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.035	0.000	12.647	-0.286	-0.286	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.046	-0.019	14.604	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ARG	1	1.003	0.988	17.070	14.185	14.185	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.003	0.011	14.734	0.467	0.467	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.045	-0.026	12.534	0.141	0.141	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.056	-0.033	15.316	0.971	0.971	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.012	-0.028	19.007	0.896	0.896	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.018	-0.003	14.796	0.425	0.425	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.002	-0.035	15.845	-0.415	-0.415	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.014	0.002	18.056	0.585	0.585	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.930	19.315	13.190	13.190	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.021	0.015	17.068	0.324	0.324	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.016	0.012	19.010	0.062	0.062	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.815	-0.890	21.882	-11.889	-11.889	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.072	-0.041	14.393	0.238	0.238	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.025	-0.021	18.965	-0.481	-0.481	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.035	-0.008	16.447	-0.366	-0.366	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.036	0.018	20.097	0.292	0.292	0.000	0.000	0.000	0.000
48	A	48	HIS	1	0.890	0.949	18.432	15.367	15.367	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.012	-0.005	22.179	-0.328	-0.328	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.019	0.011	23.823	0.396	0.396	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.014	0.002	23.713	-0.190	-0.190	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.048	0.036	21.865	0.284	0.284	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.745	-0.860	17.581	-17.902	-17.902	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.047	-0.012	14.900	0.201	0.201	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.005	0.023	14.863	-1.055	-1.055	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.024	-0.025	11.488	0.232	0.232	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.979	1.006	13.528	14.809	14.809	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.009	-0.009	11.200	0.353	0.353	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.033	0.009	11.175	1.189	1.189	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.031	0.006	10.248	0.502	0.502	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.001	0.008	5.803	2.846	2.846	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.003	7.942	2.260	2.260	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.005	-0.008	7.219	1.869	1.869	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.027	0.002	9.747	1.824	1.824	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.046	-0.047	11.681	0.791	0.791	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.025	0.002	12.919	1.290	1.290	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.010	-0.007	12.857	0.579	0.579	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.906	-0.964	15.185	-14.950	-14.950	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.957	0.995	16.833	16.062	16.062	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.004	0.007	19.056	0.411	0.411	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.025	-0.016	21.441	0.537	0.537	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.040	-0.010	18.700	0.101	0.101	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.055	0.015	24.036	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.080	0.038	25.017	0.292	0.292	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.002	0.006	26.936	0.273	0.273	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.054	-0.038	29.490	0.338	0.338	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.085	-0.047	27.798	0.411	0.411	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.004	0.012	28.602	0.178	0.178	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.075	0.039	22.072	-0.643	-0.643	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.058	0.037	26.570	0.451	0.451	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.032	0.028	28.473	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.009	-0.013	27.269	0.171	0.171	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.919	0.947	26.683	9.937	9.937	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.930	0.959	20.772	12.016	12.016	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.896	0.944	21.930	11.444	11.444	0.000	0.000	0.000	0.000
92	A	93	HIS	1	0.825	0.926	16.155	16.625	16.625	0.000	0.000	0.000	0.000
93	A	94	TYR	0	0.104	0.056	16.919	-0.330	-0.330	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.020	-0.014	17.953	-0.366	-0.366	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.029	-0.014	17.880	0.946	0.946	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.024	-0.007	13.339	-0.169	-0.169	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.031	-0.002	16.035	-0.464	-0.464	0.000	0.000	0.000	0.000
98	A	99	TRP	0	-0.009	0.034	18.544	0.463	0.463	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.996	0.988	21.082	11.761	11.761	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.040	-0.011	23.207	0.331	0.331	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.022	0.020	20.109	0.144	0.144	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.074	0.023	20.589	-0.518	-0.518	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.923	0.973	19.179	13.265	13.265	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.050	0.014	12.333	-0.188	-0.188	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.017	-0.008	13.525	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.082	-0.021	10.201	-1.557	-1.557	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.036	0.014	11.204	-0.774	-0.774	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.898	0.957	6.941	34.952	34.952	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.042	0.040	10.810	0.118	0.118	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.929	0.961	13.026	18.809	18.809	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.019	0.014	17.345	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	114	ASN	0	0.000	-0.009	18.083	0.554	0.554	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.004	0.008	16.998	0.018	0.018	0.000	0.000	0.000	0.000
114	A	116	TRP	0	-0.013	-0.001	13.846	-1.052	-1.052	0.000	0.000	0.000	0.000
115	A	117	TRP	0	0.005	-0.001	10.038	-0.885	-0.885	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.052	0.016	12.370	0.260	0.260	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.071	-0.036	7.347	-2.073	-2.073	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.018	-0.026	11.701	2.097	2.097	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.001	-0.013	14.352	1.441	1.441	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.037	-0.075	13.860	-0.708	-0.708	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.881	-0.946	19.497	-11.783	-11.783	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.036	0.010	22.827	-0.387	-0.387	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.002	0.001	24.109	-0.459	-0.459	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.034	0.000	22.768	0.213	0.213	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.002	0.000	21.584	0.405	0.405	0.000	0.000	0.000	0.000
126	A	129	TRP	0	-0.053	-0.023	24.126	0.245	0.245	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.009	-0.004	27.695	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.050	0.017	31.061	0.134	0.134	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.001	0.014	28.512	0.459	0.459	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.860	0.895	28.486	10.163	10.163	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.018	-0.010	23.695	-0.212	-0.212	0.000	0.000	0.000	0.000
132	A	135	TYR	-1	-0.761	-0.841	23.091	-11.853	-11.853	0.000	0.000	0.000	0.000

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