FMO DATABASE

FMODB ID: V5551

Calculation Name: 4FEI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FEI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RTR5

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-634819.982821
FMO2-HF: Nuclear repulsion	597986.954495
FMO2-HF: Total energy	-36833.028326
FMO2-MP2: Total energy	-36943.297152

3D Structure

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.
-4.221	0.021	0.954	-1.86	-3.337	-0.001

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 : 0 / q_Mulliken : -0.027 / q_NPA : -0.033

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	-0.006	0.009	3.846	0.268	1.428	-0.015	-0.509	-0.636	0.001
4	A	49	PRO	0	0.064	0.015	6.159	-0.634	-0.634	0.000	0.000	0.000	0.000
5	A	50	TRP	0	0.018	0.008	9.555	0.002	0.002	0.000	0.000	0.000	0.000
6	A	51	THR	0	-0.008	-0.014	12.134	0.012	0.012	0.000	0.000	0.000	0.000
7	A	52	PRO	0	-0.021	0.019	15.324	0.010	0.010	0.000	0.000	0.000	0.000
8	A	53	ALA	0	0.061	0.023	17.078	0.032	0.032	0.000	0.000	0.000	0.000
9	A	54	ALA	0	-0.026	-0.022	19.398	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	55	ASP	-1	-0.875	-0.919	23.149	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	56	TRP	0	-0.011	-0.025	26.521	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.864	0.917	30.025	0.060	0.060	0.000	0.000	0.000	0.000
13	A	58	ASP	-1	-0.840	-0.913	32.634	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	59	ALA	0	-0.038	-0.023	36.225	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.027	0.022	37.975	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	61	THR	0	0.015	-0.019	41.498	0.004	0.004	0.000	0.000	0.000	0.000
17	A	62	HIS	0	-0.015	-0.005	37.490	0.002	0.002	0.000	0.000	0.000	0.000
18	A	63	LEU	0	-0.006	0.011	33.642	0.001	0.001	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.749	-0.833	31.680	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	65	LEU	0	0.001	0.018	25.451	0.005	0.005	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.022	-0.013	26.056	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	67	LEU	0	-0.004	-0.007	20.771	0.014	0.014	0.000	0.000	0.000	0.000
23	A	68	ASP	-1	-0.846	-0.920	18.578	-0.151	-0.151	0.000	0.000	0.000	0.000
24	A	69	VAL	0	-0.058	-0.045	17.682	0.003	0.003	0.000	0.000	0.000	0.000
25	A	70	PRO	0	0.013	0.000	15.390	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	71	GLY	0	-0.032	-0.017	15.603	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	72	VAL	0	-0.039	-0.013	16.286	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	73	ASP	-1	-0.845	-0.909	18.002	-0.259	-0.259	0.000	0.000	0.000	0.000
29	A	74	ALA	0	0.012	-0.015	19.566	0.034	0.034	0.000	0.000	0.000	0.000
30	A	75	GLY	0	-0.012	0.003	23.054	0.025	0.025	0.000	0.000	0.000	0.000
31	A	76	THR	0	-0.054	-0.036	19.465	0.020	0.020	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.060	-0.025	21.329	0.020	0.020	0.000	0.000	0.000	0.000
33	A	78	ALA	0	-0.019	-0.002	23.435	0.006	0.006	0.000	0.000	0.000	0.000
34	A	79	LEU	0	-0.015	-0.021	25.280	0.004	0.004	0.000	0.000	0.000	0.000
35	A	80	ALA	0	-0.002	0.000	28.040	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	81	GLU	-1	-0.837	-0.923	30.101	0.001	0.001	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.930	-0.948	32.509	0.043	0.043	0.000	0.000	0.000	0.000
38	A	83	GLY	0	0.021	-0.013	34.041	0.006	0.006	0.000	0.000	0.000	0.000
39	A	84	GLY	0	-0.024	-0.012	35.284	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	85	GLN	0	-0.006	-0.013	29.482	0.003	0.003	0.000	0.000	0.000	0.000
41	A	86	LEU	0	-0.007	0.003	27.912	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	87	THR	0	-0.029	-0.018	24.841	0.006	0.006	0.000	0.000	0.000	0.000
43	A	88	VAL	0	-0.012	-0.004	22.743	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	89	SER	0	-0.059	-0.030	20.704	0.020	0.020	0.000	0.000	0.000	0.000
45	A	90	GLY	0	0.078	0.037	19.301	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	91	GLU	-1	-0.949	-0.973	14.716	-0.192	-0.192	0.000	0.000	0.000	0.000
47	A	92	ARG	1	0.815	0.893	10.494	0.537	0.537	0.000	0.000	0.000	0.000
48	A	93	PRO	0	0.044	0.035	12.420	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	94	GLY	0	0.025	0.009	8.121	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	95	THR	0	-0.074	-0.036	6.727	0.220	0.220	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.876	-0.937	6.372	-1.397	-1.397	0.000	0.000	0.000	0.000
52	A	97	HIS	0	-0.028	-0.022	6.822	-0.299	-0.299	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.003	0.005	2.615	-1.250	-0.182	0.299	-0.334	-1.034	0.001
54	A	99	LEU	0	0.016	0.011	3.325	-3.173	-2.386	0.045	-0.407	-0.425	-0.003
55	A	100	ARG	1	0.940	0.959	4.107	0.969	1.244	0.000	-0.060	-0.215	0.000
56	A	101	SER	0	-0.025	-0.017	2.539	0.005	0.765	0.626	-0.539	-0.848	0.000
57	A	102	GLU	-1	-0.897	-0.937	4.696	0.015	0.207	-0.001	-0.011	-0.179	0.000
58	A	103	ARG	1	0.887	0.938	6.763	1.582	1.582	0.000	0.000	0.000	0.000
59	A	104	PRO	0	0.007	0.007	6.384	-0.280	-0.280	0.000	0.000	0.000	0.000
60	A	105	SER	0	-0.029	-0.009	7.208	-0.386	-0.386	0.000	0.000	0.000	0.000
61	A	106	GLY	0	0.057	0.043	9.089	0.183	0.183	0.000	0.000	0.000	0.000
62	A	107	ARG	1	0.939	0.966	11.544	0.025	0.025	0.000	0.000	0.000	0.000
63	A	108	PHE	0	-0.010	0.001	13.810	0.054	0.054	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.002	-0.026	16.252	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	110	ARG	1	0.837	0.918	19.063	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	111	GLU	-1	-0.851	-0.914	21.784	0.076	0.076	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.065	-0.034	23.316	0.012	0.012	0.000	0.000	0.000	0.000
68	A	113	ALA	0	0.052	0.041	27.113	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	114	PHE	0	-0.015	-0.011	30.705	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	115	PRO	0	-0.033	-0.009	31.632	0.004	0.004	0.000	0.000	0.000	0.000
71	A	116	GLU	-1	-0.832	-0.907	34.246	0.007	0.007	0.000	0.000	0.000	0.000
72	A	117	PRO	0	-0.012	0.003	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	118	VAL	0	0.029	0.011	36.121	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	119	ARG	1	0.818	0.897	39.250	0.014	0.014	0.000	0.000	0.000	0.000
75	A	120	PRO	0	-0.001	0.004	39.557	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	121	ALA	0	-0.034	-0.025	38.103	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.030	-0.010	38.629	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	123	GLY	0	0.009	0.015	34.530	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	124	VAL	0	-0.033	-0.014	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	125	ALA	0	-0.002	-0.002	28.908	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	126	SER	0	-0.015	-0.004	29.737	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	127	LEU	0	0.002	0.005	22.696	0.001	0.001	0.000	0.000	0.000	0.000
83	A	128	ALA	0	0.008	-0.002	26.260	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	129	GLY	0	0.001	-0.001	24.266	0.004	0.004	0.000	0.000	0.000	0.000
85	A	130	GLY	0	-0.035	-0.016	20.659	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	131	VAL	0	0.040	0.030	20.846	0.007	0.007	0.000	0.000	0.000	0.000
87	A	132	LEU	0	-0.021	-0.013	23.415	0.000	0.000	0.000	0.000	0.000	0.000
88	A	133	THR	0	-0.015	-0.013	25.137	0.014	0.014	0.000	0.000	0.000	0.000
89	A	134	VAL	0	-0.018	-0.018	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	135	ARG	1	0.847	0.902	30.376	0.054	0.054	0.000	0.000	0.000	0.000
91	A	136	PHE	0	0.056	0.031	31.084	0.000	0.000	0.000	0.000	0.000	0.000
92	A	137	GLU	-1	-0.862	-0.913	36.324	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.834	0.903	38.640	0.010	0.010	0.000	0.000	0.000	0.000
94	A	139	LEU	0	-0.012	-0.008	40.954	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	140	ARG	1	0.846	0.916	42.834	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	141	PRO	0	-0.014	-0.006	43.541	0.000	0.000	0.000	0.000	0.000	0.000
97	A	142	THR	0	-0.005	0.003	42.282	0.002	0.002	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.024	-0.026	44.467	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	144	ASP	-1	-0.914	-0.946	43.281	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	145	VAL	0	-0.034	-0.013	45.314	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	146	THR	0	0.012	0.013	46.334	0.000	0.000	0.000	0.000	0.000	0.000
102	A	147	ALA	0	-0.024	-0.014	48.475	0.000	0.000	0.000	0.000	0.000	0.000

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