FMO DATABASE

FMODB ID: 5Y52Z

Calculation Name: 4FEI-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4FEI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RTR5

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-633889.487767
FMO2-HF: Nuclear repulsion	597056.554836
FMO2-HF: Total energy	-36832.932932
FMO2-MP2: Total energy	-36943.160291

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:46:GLN)

Summations of interaction energy for fragment #1(A:46: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.
-68.969	-64.627	2.872	-2.636	-4.578	-0.018

Interaction energy analysis for fragmet #1(A:46:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.902

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	48	GLY	0	-0.009	0.011	3.868	-1.779	-0.884	-0.011	-0.415	-0.469	-0.001
53	A	98	LEU	0	-0.025	0.003	2.208	-0.811	-0.319	1.238	-0.414	-1.316	-0.005
54	A	99	LEU	0	0.033	0.011	3.120	-10.682	-9.415	0.035	-0.620	-0.682	-0.006
55	A	100	ARG	1	0.930	0.959	4.323	26.266	26.455	-0.001	-0.016	-0.172	0.000
56	A	101	SER	0	-0.048	-0.031	2.354	-5.888	-4.631	1.612	-1.118	-1.751	-0.006
57	A	102	GLU	-1	-0.855	-0.914	4.288	-29.614	-29.372	-0.001	-0.053	-0.188	0.000
4	A	49	PRO	0	0.058	0.009	6.036	2.767	2.767	0.000	0.000	0.000	0.000
5	A	50	TRP	0	-0.017	-0.007	9.274	0.551	0.551	0.000	0.000	0.000	0.000
6	A	51	THR	0	0.015	0.010	12.120	1.676	1.676	0.000	0.000	0.000	0.000
7	A	52	PRO	0	-0.022	0.008	15.305	-0.296	-0.296	0.000	0.000	0.000	0.000
8	A	53	ALA	0	0.036	0.018	16.891	0.685	0.685	0.000	0.000	0.000	0.000
9	A	54	ALA	0	-0.017	-0.022	19.248	0.118	0.118	0.000	0.000	0.000	0.000
10	A	55	ASP	-1	-0.885	-0.929	22.888	-11.726	-11.726	0.000	0.000	0.000	0.000
11	A	56	TRP	0	0.003	-0.015	26.273	0.173	0.173	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.861	0.918	29.896	9.834	9.834	0.000	0.000	0.000	0.000
13	A	58	ASP	-1	-0.804	-0.894	32.730	-8.011	-8.011	0.000	0.000	0.000	0.000
14	A	59	ALA	0	-0.027	-0.021	36.433	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.026	0.031	38.274	0.163	0.163	0.000	0.000	0.000	0.000
16	A	61	THR	0	0.020	-0.015	41.773	0.079	0.079	0.000	0.000	0.000	0.000
17	A	62	HIS	0	-0.014	0.007	37.542	0.036	0.036	0.000	0.000	0.000	0.000
18	A	63	LEU	0	0.001	0.014	33.671	0.019	0.019	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.743	-0.840	32.048	-9.202	-9.202	0.000	0.000	0.000	0.000
20	A	65	LEU	0	0.013	0.028	25.575	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.031	-0.022	26.115	0.092	0.092	0.000	0.000	0.000	0.000
22	A	67	LEU	0	0.005	-0.005	20.755	-0.289	-0.289	0.000	0.000	0.000	0.000
23	A	68	ASP	-1	-0.852	-0.922	18.379	-14.952	-14.952	0.000	0.000	0.000	0.000
24	A	69	VAL	0	-0.045	-0.034	17.765	-1.135	-1.135	0.000	0.000	0.000	0.000
25	A	70	PRO	0	0.014	0.005	15.288	0.085	0.085	0.000	0.000	0.000	0.000
26	A	71	GLY	0	-0.034	-0.028	15.279	-1.436	-1.436	0.000	0.000	0.000	0.000
27	A	72	VAL	0	-0.053	-0.022	15.852	-0.900	-0.900	0.000	0.000	0.000	0.000
28	A	73	ASP	-1	-0.868	-0.919	17.671	-14.290	-14.290	0.000	0.000	0.000	0.000
29	A	74	ALA	0	0.013	-0.002	19.526	0.132	0.132	0.000	0.000	0.000	0.000
30	A	75	GLY	0	0.000	0.008	22.960	0.474	0.474	0.000	0.000	0.000	0.000
31	A	76	THR	0	-0.059	-0.048	19.248	0.002	0.002	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.059	-0.022	21.603	-0.227	-0.227	0.000	0.000	0.000	0.000
33	A	78	ALA	0	-0.014	0.000	23.684	0.620	0.620	0.000	0.000	0.000	0.000
34	A	79	LEU	0	-0.011	-0.018	25.312	-0.377	-0.377	0.000	0.000	0.000	0.000
35	A	80	ALA	0	0.008	0.001	28.055	0.338	0.338	0.000	0.000	0.000	0.000
36	A	81	GLU	-1	-0.833	-0.922	30.205	-9.165	-9.165	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.941	-0.960	32.541	-9.059	-9.059	0.000	0.000	0.000	0.000
38	A	83	GLY	0	0.020	-0.006	34.196	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	84	GLY	0	-0.003	0.002	35.255	0.054	0.054	0.000	0.000	0.000	0.000
40	A	85	GLN	0	-0.009	-0.013	29.232	-0.417	-0.417	0.000	0.000	0.000	0.000
41	A	86	LEU	0	0.003	0.010	27.825	0.183	0.183	0.000	0.000	0.000	0.000
42	A	87	THR	0	0.008	0.002	24.944	-0.508	-0.508	0.000	0.000	0.000	0.000
43	A	88	VAL	0	0.000	-0.008	22.838	0.222	0.222	0.000	0.000	0.000	0.000
44	A	89	SER	0	-0.064	-0.033	20.716	-0.582	-0.582	0.000	0.000	0.000	0.000
45	A	90	GLY	0	0.069	0.037	19.327	0.780	0.780	0.000	0.000	0.000	0.000
46	A	91	GLU	-1	-0.947	-0.972	14.675	-21.017	-21.017	0.000	0.000	0.000	0.000
47	A	92	ARG	1	0.845	0.922	10.327	25.681	25.681	0.000	0.000	0.000	0.000
48	A	93	PRO	0	0.038	0.027	12.292	-1.665	-1.665	0.000	0.000	0.000	0.000
49	A	94	GLY	0	0.025	0.011	8.076	-1.505	-1.505	0.000	0.000	0.000	0.000
50	A	95	THR	0	-0.062	-0.029	6.132	3.451	3.451	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.859	-0.937	6.168	-33.133	-33.133	0.000	0.000	0.000	0.000
52	A	97	HIS	0	-0.024	-0.021	7.355	-1.159	-1.159	0.000	0.000	0.000	0.000
58	A	103	ARG	1	0.894	0.942	6.663	29.716	29.716	0.000	0.000	0.000	0.000
59	A	104	PRO	0	0.044	0.021	6.420	-5.343	-5.343	0.000	0.000	0.000	0.000
60	A	105	SER	0	-0.067	-0.037	7.197	0.180	0.180	0.000	0.000	0.000	0.000
61	A	106	GLY	0	0.069	0.050	9.113	-0.597	-0.597	0.000	0.000	0.000	0.000
62	A	107	ARG	1	0.947	0.976	11.690	17.302	17.302	0.000	0.000	0.000	0.000
63	A	108	PHE	0	-0.004	0.007	14.020	-0.983	-0.983	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.008	-0.034	16.283	0.951	0.951	0.000	0.000	0.000	0.000
65	A	110	ARG	1	0.852	0.927	18.959	14.465	14.465	0.000	0.000	0.000	0.000
66	A	111	GLU	-1	-0.920	-0.942	21.551	-11.483	-11.483	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.056	-0.032	23.284	-0.276	-0.276	0.000	0.000	0.000	0.000
68	A	113	ALA	0	0.048	0.028	26.978	0.308	0.308	0.000	0.000	0.000	0.000
69	A	114	PHE	0	-0.001	0.000	30.465	-0.181	-0.181	0.000	0.000	0.000	0.000
70	A	115	PRO	0	-0.058	-0.027	31.331	0.197	0.197	0.000	0.000	0.000	0.000
71	A	116	GLU	-1	-0.902	-0.949	33.981	-7.815	-7.815	0.000	0.000	0.000	0.000
72	A	117	PRO	0	-0.038	-0.010	36.952	-0.119	-0.119	0.000	0.000	0.000	0.000
73	A	118	VAL	0	0.050	0.026	36.042	0.154	0.154	0.000	0.000	0.000	0.000
74	A	119	ARG	1	0.836	0.903	39.184	7.335	7.335	0.000	0.000	0.000	0.000
75	A	120	PRO	0	-0.011	0.006	39.163	-0.174	-0.174	0.000	0.000	0.000	0.000
76	A	121	ALA	0	-0.038	-0.022	37.756	0.182	0.182	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.021	-0.012	38.187	0.041	0.041	0.000	0.000	0.000	0.000
78	A	123	GLY	0	0.006	0.003	34.155	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	124	VAL	0	-0.035	-0.016	34.565	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	125	ALA	0	0.001	-0.002	28.991	-0.159	-0.159	0.000	0.000	0.000	0.000
81	A	126	SER	0	-0.026	-0.014	29.639	0.142	0.142	0.000	0.000	0.000	0.000
82	A	127	LEU	0	0.009	0.008	22.483	-0.324	-0.324	0.000	0.000	0.000	0.000
83	A	128	ALA	0	0.017	0.007	25.974	0.251	0.251	0.000	0.000	0.000	0.000
84	A	129	GLY	0	0.001	-0.001	24.045	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	130	GLY	0	-0.041	-0.017	20.355	-0.430	-0.430	0.000	0.000	0.000	0.000
86	A	131	VAL	0	0.033	0.019	20.592	-0.592	-0.592	0.000	0.000	0.000	0.000
87	A	132	LEU	0	-0.014	-0.005	23.326	0.425	0.425	0.000	0.000	0.000	0.000
88	A	133	THR	0	-0.033	-0.026	25.070	0.056	0.056	0.000	0.000	0.000	0.000
89	A	134	VAL	0	-0.021	-0.022	27.609	0.110	0.110	0.000	0.000	0.000	0.000
90	A	135	ARG	1	0.838	0.906	30.352	8.760	8.760	0.000	0.000	0.000	0.000
91	A	136	PHE	0	0.052	0.043	31.133	0.001	0.001	0.000	0.000	0.000	0.000
92	A	137	GLU	-1	-0.859	-0.923	36.325	-7.353	-7.353	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.817	0.895	38.592	7.853	7.853	0.000	0.000	0.000	0.000
94	A	139	LEU	0	-0.046	-0.030	40.901	0.211	0.211	0.000	0.000	0.000	0.000
95	A	140	ARG	1	0.936	0.963	43.064	7.324	7.324	0.000	0.000	0.000	0.000
96	A	141	PRO	0	-0.003	0.000	43.488	-0.129	-0.129	0.000	0.000	0.000	0.000
97	A	142	THR	0	-0.043	-0.019	42.119	0.114	0.114	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.027	-0.027	44.708	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	144	ASP	-1	-0.895	-0.941	43.561	-7.186	-7.186	0.000	0.000	0.000	0.000
100	A	145	VAL	0	-0.071	-0.038	45.542	0.161	0.161	0.000	0.000	0.000	0.000
101	A	146	THR	0	-0.023	-0.011	46.367	0.004	0.004	0.000	0.000	0.000	0.000
102	A	147	ALA	-1	-0.948	-0.960	48.678	-6.224	-6.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:GLN)