FMO DATABASE

FMODB ID: YZZZ2

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	OptH
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	-634292.234511
FMO2-HF: Nuclear repulsion	597459.848653
FMO2-HF: Total energy	-36832.385858
FMO2-MP2: Total energy	-36942.700191

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.
-3.704	-0.155	1.128	-1.511	-3.167	0

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 : -0.008 / q_NPA : -0.029

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	0.009	3.846	0.151	1.291	-0.016	-0.488	-0.636	0.001
4	A	49	PRO	0	0.061	0.016	6.139	-0.659	-0.659	0.000	0.000	0.000	0.000
5	A	50	TRP	0	0.015	0.004	9.339	0.017	0.017	0.000	0.000	0.000	0.000
6	A	51	THR	0	-0.016	-0.020	12.110	0.015	0.015	0.000	0.000	0.000	0.000
7	A	52	PRO	0	-0.019	0.018	15.302	0.011	0.011	0.000	0.000	0.000	0.000
8	A	53	ALA	0	0.054	0.016	17.053	0.032	0.032	0.000	0.000	0.000	0.000
9	A	54	ALA	0	-0.028	-0.024	19.376	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	55	ASP	-1	-0.883	-0.912	23.126	0.017	0.017	0.000	0.000	0.000	0.000
11	A	56	TRP	0	0.009	-0.025	26.498	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.836	0.903	30.003	0.044	0.044	0.000	0.000	0.000	0.000
13	A	58	ASP	-1	-0.861	-0.933	32.611	0.007	0.007	0.000	0.000	0.000	0.000
14	A	59	ALA	0	-0.014	-0.011	36.260	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.019	0.018	37.951	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	61	THR	0	0.009	-0.023	41.474	0.004	0.004	0.000	0.000	0.000	0.000
17	A	62	HIS	0	-0.016	-0.004	37.382	0.002	0.002	0.000	0.000	0.000	0.000
18	A	63	LEU	0	-0.018	0.003	33.700	0.001	0.001	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.804	-0.895	31.576	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	65	LEU	0	-0.009	0.010	25.439	0.007	0.007	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.021	-0.014	25.963	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	67	LEU	0	-0.006	-0.007	20.779	0.018	0.018	0.000	0.000	0.000	0.000
23	A	68	ASP	-1	-0.843	-0.918	18.592	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	69	VAL	0	-0.062	-0.045	17.659	0.011	0.011	0.000	0.000	0.000	0.000
25	A	70	PRO	0	0.022	0.010	15.223	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	71	GLY	0	-0.026	-0.029	15.578	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	72	VAL	0	-0.043	-0.018	16.270	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	73	ASP	-1	-0.853	-0.912	17.985	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	74	ALA	0	0.013	-0.008	19.560	0.038	0.038	0.000	0.000	0.000	0.000
30	A	75	GLY	0	-0.015	0.000	23.058	0.026	0.026	0.000	0.000	0.000	0.000
31	A	76	THR	0	-0.044	-0.032	19.387	0.023	0.023	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.063	-0.029	21.503	0.025	0.025	0.000	0.000	0.000	0.000
33	A	78	ALA	0	-0.009	0.006	23.435	0.003	0.003	0.000	0.000	0.000	0.000
34	A	79	LEU	0	-0.018	-0.029	25.141	0.007	0.007	0.000	0.000	0.000	0.000
35	A	80	ALA	0	-0.002	0.006	27.915	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	81	GLU	-1	-0.901	-0.962	29.899	0.030	0.030	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.949	-0.956	32.230	0.081	0.081	0.000	0.000	0.000	0.000
38	A	83	GLY	0	0.022	-0.011	33.837	0.007	0.007	0.000	0.000	0.000	0.000
39	A	84	GLY	0	-0.019	-0.012	35.069	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	85	GLN	0	0.005	-0.009	28.933	0.012	0.012	0.000	0.000	0.000	0.000
41	A	86	LEU	0	0.003	0.008	27.438	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	87	THR	0	0.007	0.001	24.518	0.019	0.019	0.000	0.000	0.000	0.000
43	A	88	VAL	0	-0.016	0.001	22.625	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	89	SER	0	-0.071	-0.037	20.501	0.027	0.027	0.000	0.000	0.000	0.000
45	A	90	GLY	0	0.081	0.035	19.116	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	91	GLU	-1	-0.944	-0.976	14.734	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	92	ARG	1	0.827	0.914	10.607	0.512	0.512	0.000	0.000	0.000	0.000
48	A	93	PRO	0	0.052	0.041	12.424	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	94	GLY	0	0.020	0.007	8.126	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	95	THR	0	-0.081	-0.049	6.814	0.202	0.202	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.879	-0.937	6.380	-1.437	-1.437	0.000	0.000	0.000	0.000
52	A	97	HIS	0	-0.020	-0.021	7.522	-0.313	-0.313	0.000	0.000	0.000	0.000
53	A	98	LEU	0	0.000	0.006	2.437	-1.072	-0.287	0.470	-0.230	-1.025	0.000
54	A	99	LEU	0	0.011	0.008	3.758	-2.776	-2.403	0.002	-0.147	-0.229	-0.001
55	A	100	ARG	1	0.942	0.962	4.209	0.679	0.907	-0.001	-0.051	-0.177	0.000
56	A	101	SER	0	-0.039	-0.023	2.531	0.147	0.968	0.674	-0.582	-0.912	0.000
57	A	102	GLU	-1	-0.899	-0.940	4.687	0.152	0.354	-0.001	-0.013	-0.188	0.000
58	A	103	ARG	1	0.879	0.944	6.749	1.566	1.566	0.000	0.000	0.000	0.000
59	A	104	PRO	0	0.023	0.019	6.358	-0.252	-0.252	0.000	0.000	0.000	0.000
60	A	105	SER	0	-0.017	-0.014	7.289	-0.387	-0.387	0.000	0.000	0.000	0.000
61	A	106	GLY	0	0.044	0.032	9.089	0.198	0.198	0.000	0.000	0.000	0.000
62	A	107	ARG	1	0.960	0.974	11.388	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	108	PHE	0	-0.025	0.003	13.618	0.064	0.064	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.004	-0.027	16.053	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	110	ARG	1	0.855	0.929	19.125	-0.114	-0.114	0.000	0.000	0.000	0.000
66	A	111	GLU	-1	-0.897	-0.938	21.571	0.146	0.146	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.055	-0.034	23.231	0.014	0.014	0.000	0.000	0.000	0.000
68	A	113	ALA	0	0.026	0.029	27.065	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	114	PHE	0	-0.028	-0.010	30.662	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	115	PRO	0	-0.043	-0.012	31.616	0.004	0.004	0.000	0.000	0.000	0.000
71	A	116	GLU	-1	-0.910	-0.962	34.225	0.037	0.037	0.000	0.000	0.000	0.000
72	A	117	PRO	0	-0.026	-0.009	36.985	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	118	VAL	0	0.036	0.017	36.111	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	119	ARG	1	0.891	0.945	39.227	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	120	PRO	0	0.004	0.007	39.417	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	121	ALA	0	-0.008	0.000	38.007	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.016	-0.012	38.581	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	123	GLY	0	0.003	0.015	34.501	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	124	VAL	0	-0.024	-0.007	34.419	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	125	ALA	0	-0.006	-0.006	28.865	0.000	0.000	0.000	0.000	0.000	0.000
81	A	126	SER	0	-0.028	-0.006	29.715	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	127	LEU	0	0.024	0.013	22.606	0.003	0.003	0.000	0.000	0.000	0.000
83	A	128	ALA	0	0.003	-0.004	26.232	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	129	GLY	0	-0.003	-0.004	24.241	0.005	0.005	0.000	0.000	0.000	0.000
85	A	130	GLY	0	-0.037	-0.017	20.634	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	131	VAL	0	0.041	0.036	20.820	0.011	0.011	0.000	0.000	0.000	0.000
87	A	132	LEU	0	-0.025	-0.015	23.399	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	133	THR	0	-0.022	-0.015	25.110	0.015	0.015	0.000	0.000	0.000	0.000
89	A	134	VAL	0	-0.010	-0.014	27.588	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	135	ARG	1	0.952	0.989	30.350	0.043	0.043	0.000	0.000	0.000	0.000
91	A	136	PHE	0	0.083	0.040	31.085	0.001	0.001	0.000	0.000	0.000	0.000
92	A	137	GLU	-1	-0.931	-0.965	36.299	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.880	0.944	38.698	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	139	LEU	0	-0.017	-0.012	40.930	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	140	ARG	1	0.925	0.972	43.376	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	141	PRO	0	-0.007	-0.001	43.514	0.001	0.001	0.000	0.000	0.000	0.000
97	A	142	THR	0	-0.027	-0.012	42.455	0.002	0.002	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.012	-0.022	44.443	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	144	ASP	-1	-0.924	-0.946	43.283	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	145	VAL	0	-0.025	-0.014	45.292	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	146	THR	0	0.000	0.002	46.187	0.001	0.001	0.000	0.000	0.000	0.000
102	A	147	ALA	0	-0.012	-0.003	48.453	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)