FMO DATABASE

FMODB ID: 6NR2Z

Calculation Name: 5EB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q6QR64

Base Structure: X-ray

Registration Date: 2023-06-26

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-948753.433829
FMO2-HF: Nuclear repulsion	902549.437719
FMO2-HF: Total energy	-46203.99611
FMO2-MP2: Total energy	-46336.54197

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:8:THR)

Summations of interaction energy for fragment #1(A:8:THR)

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.
-0.896	1.578	-0.002	-1.034	-1.437	0.004

Interaction energy analysis for fragmet #1(A:8:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.009

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	10	GLU	-1	-0.764	-0.853	3.866	0.373	2.458	-0.008	-0.976	-1.101	0.004
4	A	11	ALA	0	0.001	-0.005	6.168	-0.317	-0.317	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.828	0.905	8.821	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	13	PHE	0	0.023	0.000	12.270	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.014	0.026	15.054	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	15	ASN	0	0.030	0.006	16.575	0.001	0.001	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.873	0.908	8.967	0.402	0.402	0.000	0.000	0.000	0.000
10	A	17	ASN	0	-0.006	0.011	16.118	0.065	0.065	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.016	0.022	19.182	0.029	0.029	0.000	0.000	0.000	0.000
12	A	19	LYS	1	0.894	0.921	18.246	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	20	HIS	1	0.858	0.919	20.260	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	21	PRO	0	0.029	0.041	21.125	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	22	GLN	0	-0.013	-0.018	23.382	0.023	0.023	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.845	-0.928	27.188	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	24	GLY	0	-0.021	-0.009	29.459	0.001	0.001	0.000	0.000	0.000	0.000
18	A	25	GLN	0	0.004	0.007	27.624	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.017	0.013	26.555	0.000	0.000	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.043	-0.010	19.767	0.007	0.007	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.822	-0.900	18.632	-0.314	-0.314	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.046	-0.019	15.387	0.022	0.022	0.000	0.000	0.000	0.000
23	A	30	GLU	-1	-0.815	-0.877	11.783	-0.677	-0.677	0.000	0.000	0.000	0.000
24	A	31	CYS	0	-0.033	-0.015	9.664	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	32	MET	0	0.025	0.020	6.638	0.264	0.264	0.000	0.000	0.000	0.000
26	A	33	PRO	0	0.005	0.005	6.170	-1.008	-1.008	0.000	0.000	0.000	0.000
27	A	34	PHE	0	0.003	-0.002	3.558	-0.654	-0.340	0.007	-0.057	-0.263	0.000
28	A	35	ASN	0	-0.004	-0.004	5.167	0.637	0.712	-0.001	-0.001	-0.073	0.000
29	A	36	ILE	0	0.049	0.033	8.963	0.009	0.009	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.843	-0.934	11.904	-0.468	-0.468	0.000	0.000	0.000	0.000
31	A	38	ASN	0	0.007	0.021	12.549	0.149	0.149	0.000	0.000	0.000	0.000
32	A	39	GLY	0	-0.019	-0.014	13.864	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.032	-0.022	11.053	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	41	SER	0	-0.018	-0.018	13.982	0.090	0.090	0.000	0.000	0.000	0.000
35	A	42	TRP	0	0.005	0.006	13.404	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	43	ILE	0	-0.035	-0.024	13.962	0.041	0.041	0.000	0.000	0.000	0.000
37	A	44	ARG	1	0.815	0.887	16.160	0.037	0.037	0.000	0.000	0.000	0.000
38	A	45	GLN	0	-0.070	-0.030	16.357	0.017	0.017	0.000	0.000	0.000	0.000
39	A	46	ASP	-1	-0.733	-0.857	18.905	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.863	0.911	21.037	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.841	-0.915	22.793	0.052	0.052	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.021	0.028	20.067	0.001	0.001	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.858	0.904	20.215	0.006	0.006	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.022	0.014	16.734	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	52	HIS	0	-0.014	0.007	19.779	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	PHE	0	0.000	0.001	19.085	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	54	ILE	0	-0.023	-0.006	19.599	0.018	0.018	0.000	0.000	0.000	0.000
48	A	55	VAL	0	0.014	-0.002	19.220	0.008	0.008	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.016	0.005	16.779	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	57	ILE	0	-0.036	-0.013	16.548	0.036	0.036	0.000	0.000	0.000	0.000
51	A	58	SER	0	0.003	-0.001	17.090	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	59	PRO	0	0.030	0.009	16.816	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.013	0.005	18.288	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	61	SER	0	0.042	0.014	20.218	0.016	0.016	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.944	0.994	21.548	0.245	0.245	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.028	0.014	21.366	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.022	-0.001	22.770	0.021	0.021	0.000	0.000	0.000	0.000
58	A	65	PHE	0	0.076	0.030	23.083	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	66	PRO	0	-0.016	-0.009	23.984	0.008	0.008	0.000	0.000	0.000	0.000
60	A	67	ARG	1	1.005	0.997	26.806	0.083	0.083	0.000	0.000	0.000	0.000
61	A	68	ASN	0	-0.017	0.010	30.175	0.004	0.004	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.715	-0.812	28.932	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.853	0.913	29.573	0.073	0.073	0.000	0.000	0.000	0.000
64	A	71	THR	0	0.015	-0.009	24.484	0.000	0.000	0.000	0.000	0.000	0.000
65	A	72	SER	0	-0.003	-0.019	26.785	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.012	-0.006	27.965	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	74	GLN	0	-0.056	-0.034	27.094	0.004	0.004	0.000	0.000	0.000	0.000
68	A	75	PHE	0	-0.023	-0.014	21.808	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.886	-0.941	23.472	-0.167	-0.167	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.000	-0.003	20.339	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.012	-0.004	19.194	0.012	0.012	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.818	0.893	15.352	0.492	0.492	0.000	0.000	0.000	0.000
73	A	80	GLN	0	-0.019	-0.017	16.267	0.060	0.060	0.000	0.000	0.000	0.000
74	A	81	GLY	0	0.025	0.015	15.755	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.028	-0.018	11.552	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.028	-0.022	11.393	-0.157	-0.157	0.000	0.000	0.000	0.000
77	A	84	PHE	0	-0.018	-0.016	11.931	0.148	0.148	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.779	0.850	13.990	0.434	0.434	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.018	-0.006	16.716	0.021	0.021	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.039	0.017	18.712	0.011	0.011	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.002	-0.006	21.598	0.007	0.007	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.849	0.921	24.162	0.141	0.141	0.000	0.000	0.000	0.000
83	A	90	ASN	0	-0.007	-0.012	27.668	0.010	0.010	0.000	0.000	0.000	0.000
84	A	91	PHE	0	-0.002	0.016	21.458	0.004	0.004	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.895	0.932	26.774	0.069	0.069	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.021	0.009	27.116	0.000	0.000	0.000	0.000	0.000	0.000
87	A	94	GLN	0	0.024	0.003	27.354	0.011	0.011	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.812	-0.897	24.089	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	96	GLN	0	-0.005	0.021	22.557	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.036	0.013	20.295	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.036	-0.005	13.914	0.002	0.002	0.000	0.000	0.000	0.000
92	A	99	TYR	0	-0.016	-0.029	15.109	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	100	PHE	0	-0.015	-0.008	9.964	0.052	0.052	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.031	0.012	9.693	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	103	ALA	0	0.038	0.028	9.403	0.016	0.016	0.000	0.000	0.000	0.000
96	A	104	ASN	0	-0.016	-0.021	11.292	0.087	0.087	0.000	0.000	0.000	0.000
97	A	105	ILE	0	0.029	0.015	10.308	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	106	ASN	0	0.007	-0.003	14.139	0.029	0.029	0.000	0.000	0.000	0.000
99	A	107	GLN	0	-0.020	-0.008	17.136	0.033	0.033	0.000	0.000	0.000	0.000
100	A	108	MET	0	-0.023	0.017	12.858	0.028	0.028	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.005	-0.004	12.662	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	110	TYR	0	0.009	-0.002	7.072	0.045	0.045	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.013	-0.005	7.601	-0.106	-0.106	0.000	0.000	0.000	0.000
104	A	112	SER	0	0.003	-0.014	5.426	-0.208	-0.208	0.000	0.000	0.000	0.000
105	A	113	SER	0	0.023	0.013	5.219	0.092	0.092	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.037	0.026	6.775	-0.298	-0.298	0.000	0.000	0.000	0.000
107	A	115	GLN	0	-0.012	-0.014	10.596	0.102	0.102	0.000	0.000	0.000	0.000
108	A	116	PRO	0	-0.029	-0.015	13.369	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.002	0.009	16.629	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	118	PHE	0	0.043	0.023	18.787	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	119	PHE	0	0.013	0.018	22.613	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:THR)