FMO DATABASE

FMODB ID: 1777Z

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	OptAll
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	-634997.573776
FMO2-HF: Nuclear repulsion	598164.272501
FMO2-HF: Total energy	-36833.301275
FMO2-MP2: Total energy	-36943.59344

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.
-11.883	-8.41	6.473	-4.512	-5.434	-0.028

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 : -0.030 / q_NPA : -0.037

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	-0.015	0.018	3.878	-0.320	1.531	-0.017	-0.963	-0.871	-0.001
4	A	49	PRO	0	0.076	0.018	6.178	-0.814	-0.814	0.000	0.000	0.000	0.000
5	A	50	TRP	0	0.001	0.007	9.561	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	51	THR	0	0.002	-0.004	12.237	0.008	0.008	0.000	0.000	0.000	0.000
7	A	52	PRO	0	-0.020	0.015	15.433	0.013	0.013	0.000	0.000	0.000	0.000
8	A	53	ALA	0	0.026	0.014	17.052	0.048	0.048	0.000	0.000	0.000	0.000
9	A	54	ALA	0	-0.009	-0.017	19.357	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	55	ASP	-1	-0.900	-0.938	23.062	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	56	TRP	0	0.011	-0.010	26.483	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.874	0.936	30.188	0.094	0.094	0.000	0.000	0.000	0.000
13	A	58	ASP	-1	-0.787	-0.884	32.878	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	59	ALA	0	-0.031	-0.025	36.559	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	60	GLY	0	0.011	0.018	38.477	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	61	THR	0	0.005	-0.024	41.934	0.005	0.005	0.000	0.000	0.000	0.000
17	A	62	HIS	0	-0.027	-0.007	37.844	0.000	0.000	0.000	0.000	0.000	0.000
18	A	63	LEU	0	0.009	0.017	34.049	0.002	0.002	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.744	-0.831	31.907	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	65	LEU	0	0.013	0.028	25.712	0.003	0.003	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.039	-0.025	26.060	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	67	LEU	0	0.008	-0.012	20.811	0.020	0.020	0.000	0.000	0.000	0.000
23	A	68	ASP	-1	-0.865	-0.928	18.405	-0.221	-0.221	0.000	0.000	0.000	0.000
24	A	69	VAL	0	-0.041	-0.030	17.798	0.000	0.000	0.000	0.000	0.000	0.000
25	A	70	PRO	0	0.021	0.006	15.668	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	71	GLY	0	-0.030	-0.023	15.648	-0.079	-0.079	0.000	0.000	0.000	0.000
27	A	72	VAL	0	-0.062	-0.023	16.399	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	73	ASP	-1	-0.853	-0.920	18.001	-0.355	-0.355	0.000	0.000	0.000	0.000
29	A	74	ALA	0	0.013	-0.011	19.782	0.045	0.045	0.000	0.000	0.000	0.000
30	A	75	GLY	0	-0.003	0.008	23.134	0.031	0.031	0.000	0.000	0.000	0.000
31	A	76	THR	0	-0.068	-0.045	19.146	0.027	0.027	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.065	-0.026	21.691	0.027	0.027	0.000	0.000	0.000	0.000
33	A	78	ALA	0	-0.016	-0.004	23.474	0.008	0.008	0.000	0.000	0.000	0.000
34	A	79	LEU	0	-0.015	-0.015	25.184	0.007	0.007	0.000	0.000	0.000	0.000
35	A	80	ALA	0	0.000	0.001	27.977	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	81	GLU	-1	-0.815	-0.916	30.209	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.923	-0.953	32.864	0.035	0.035	0.000	0.000	0.000	0.000
38	A	83	GLY	0	0.036	0.010	34.433	0.007	0.007	0.000	0.000	0.000	0.000
39	A	84	GLY	0	-0.038	-0.022	35.519	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	85	GLN	0	-0.019	-0.019	29.770	0.000	0.000	0.000	0.000	0.000	0.000
41	A	86	LEU	0	0.000	0.008	27.917	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	87	THR	0	-0.010	-0.012	24.929	0.004	0.004	0.000	0.000	0.000	0.000
43	A	88	VAL	0	-0.017	-0.015	22.885	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	89	SER	0	-0.053	-0.028	20.738	0.024	0.024	0.000	0.000	0.000	0.000
45	A	90	GLY	0	0.064	0.028	19.418	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	91	GLU	-1	-0.897	-0.952	14.400	-0.222	-0.222	0.000	0.000	0.000	0.000
47	A	92	ARG	1	0.845	0.924	10.590	0.675	0.675	0.000	0.000	0.000	0.000
48	A	93	PRO	0	0.017	0.018	12.213	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	94	GLY	0	0.042	0.018	8.052	-0.115	-0.115	0.000	0.000	0.000	0.000
50	A	95	THR	0	-0.065	-0.025	6.554	0.403	0.403	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.840	-0.934	5.989	-2.460	-2.460	0.000	0.000	0.000	0.000
52	A	97	HIS	0	-0.056	-0.034	6.219	-0.580	-0.580	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.005	0.016	2.909	-0.982	0.133	0.114	-0.324	-0.905	0.000
54	A	99	LEU	0	0.012	-0.003	2.065	-12.023	-11.929	3.534	-1.584	-2.045	-0.026
55	A	100	ARG	1	0.927	0.962	4.340	2.722	2.956	-0.001	-0.018	-0.215	0.000
56	A	101	SER	0	-0.027	-0.015	2.102	0.503	0.453	2.844	-1.598	-1.195	-0.001
57	A	102	GLU	-1	-0.886	-0.932	4.214	0.320	0.549	-0.001	-0.025	-0.203	0.000
58	A	103	ARG	1	0.890	0.937	6.234	2.197	2.197	0.000	0.000	0.000	0.000
59	A	104	PRO	0	0.004	0.008	6.491	-0.357	-0.357	0.000	0.000	0.000	0.000
60	A	105	SER	0	-0.043	-0.020	7.204	-0.597	-0.597	0.000	0.000	0.000	0.000
61	A	106	GLY	0	0.046	0.034	9.097	0.259	0.259	0.000	0.000	0.000	0.000
62	A	107	ARG	1	0.901	0.954	11.688	0.070	0.070	0.000	0.000	0.000	0.000
63	A	108	PHE	0	-0.009	0.008	13.934	0.071	0.071	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.001	-0.029	16.309	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	110	ARG	1	0.850	0.922	19.146	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	111	GLU	-1	-0.831	-0.883	21.767	0.057	0.057	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.084	-0.049	23.722	0.012	0.012	0.000	0.000	0.000	0.000
68	A	113	ALA	0	0.051	0.032	27.327	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	114	PHE	0	-0.002	0.002	30.908	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	115	PRO	0	-0.045	-0.017	31.915	0.005	0.005	0.000	0.000	0.000	0.000
71	A	116	GLU	-1	-0.794	-0.880	34.608	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	117	PRO	0	-0.010	0.004	37.558	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	118	VAL	0	0.040	0.021	36.619	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	119	ARG	1	0.829	0.903	39.782	0.030	0.030	0.000	0.000	0.000	0.000
75	A	120	PRO	0	0.000	0.013	39.268	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	121	ALA	0	-0.044	-0.035	38.073	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.029	-0.017	38.515	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	123	GLY	0	0.023	0.009	34.378	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	124	VAL	0	-0.046	-0.021	34.631	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	125	ALA	0	0.000	-0.003	29.071	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	126	SER	0	-0.015	-0.011	29.733	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	127	LEU	0	0.004	0.003	22.879	0.001	0.001	0.000	0.000	0.000	0.000
83	A	128	ALA	0	0.017	0.012	26.304	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	129	GLY	0	-0.003	-0.005	24.519	0.003	0.003	0.000	0.000	0.000	0.000
85	A	130	GLY	0	-0.031	-0.009	20.742	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	131	VAL	0	0.021	0.011	20.796	0.002	0.002	0.000	0.000	0.000	0.000
87	A	132	LEU	0	-0.003	0.000	23.236	0.002	0.002	0.000	0.000	0.000	0.000
88	A	133	THR	0	-0.034	-0.031	25.055	0.015	0.015	0.000	0.000	0.000	0.000
89	A	134	VAL	0	-0.015	-0.017	27.842	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	135	ARG	1	0.821	0.900	30.590	0.080	0.080	0.000	0.000	0.000	0.000
91	A	136	PHE	0	0.052	0.045	31.504	0.000	0.000	0.000	0.000	0.000	0.000
92	A	137	GLU	-1	-0.849	-0.928	36.633	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.784	0.877	39.026	0.025	0.025	0.000	0.000	0.000	0.000
94	A	139	LEU	0	-0.032	-0.024	41.337	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	140	ARG	1	0.797	0.872	42.962	0.003	0.003	0.000	0.000	0.000	0.000
96	A	141	PRO	0	-0.005	0.006	43.944	0.000	0.000	0.000	0.000	0.000	0.000
97	A	142	THR	0	-0.019	0.002	42.275	0.003	0.003	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.024	-0.024	44.844	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	144	ASP	-1	-0.874	-0.928	43.693	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	145	VAL	0	-0.056	-0.032	45.649	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	THR	0	-0.005	0.006	46.361	0.000	0.000	0.000	0.000	0.000	0.000
102	A	147	ALA	0	-0.015	-0.002	48.504	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)