FMO DATABASE

FMODB ID: 6Y51Z

Calculation Name: 5J45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J45

Chain ID: A

ChEMBL ID:

UniProt ID: Q8T0Q4

Base Structure: X-ray

Registration Date: 2023-09-23

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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-687958.356361
FMO2-HF: Nuclear repulsion	642268.674506
FMO2-HF: Total energy	-45689.681856
FMO2-MP2: Total energy	-45819.959052

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:18:THR)

Summations of interaction energy for fragment #1(A:18: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.
-41.027	-37.75	17.694	-10.852	-10.119	-0.032

Interaction energy analysis for fragmet #1(A:18:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.008

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	20	GLU	-1	-0.863	-0.928	1.801	-39.513	-37.379	17.659	-10.502	-9.291	-0.034
4	A	21	ALA	0	-0.035	-0.007	3.283	-2.293	-1.306	0.036	-0.335	-0.688	0.002
5	A	22	ILE	0	0.041	0.010	4.854	0.073	0.229	-0.001	-0.015	-0.140	0.000
6	A	23	GLN	0	-0.018	-0.011	6.995	0.139	0.139	0.000	0.000	0.000	0.000
7	A	24	LYS	1	0.974	0.990	7.516	0.742	0.742	0.000	0.000	0.000	0.000
8	A	25	LEU	0	0.004	0.033	8.155	0.059	0.059	0.000	0.000	0.000	0.000
9	A	26	ARG	1	1.010	1.001	10.918	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	27	GLU	-1	-0.930	-0.956	11.803	-0.579	-0.579	0.000	0.000	0.000	0.000
11	A	28	THR	0	-0.072	-0.069	12.631	0.023	0.023	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.862	-0.931	14.926	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	30	ASN	0	-0.004	0.002	16.810	0.031	0.031	0.000	0.000	0.000	0.000
14	A	31	MET	0	-0.043	-0.018	18.128	0.024	0.024	0.000	0.000	0.000	0.000
15	A	32	LEU	0	-0.011	-0.016	19.218	0.014	0.014	0.000	0.000	0.000	0.000
16	A	33	ILE	0	0.112	0.054	20.885	0.011	0.011	0.000	0.000	0.000	0.000
17	A	34	LYS	1	0.864	0.952	23.089	0.090	0.090	0.000	0.000	0.000	0.000
18	A	35	LYS	1	0.885	0.936	23.487	0.130	0.130	0.000	0.000	0.000	0.000
19	A	36	GLN	0	0.010	-0.008	25.236	0.003	0.003	0.000	0.000	0.000	0.000
20	A	37	GLU	-1	-0.799	-0.896	27.000	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	38	PHE	0	-0.102	-0.049	28.585	0.003	0.003	0.000	0.000	0.000	0.000
22	A	39	LEU	0	-0.030	-0.020	28.833	0.004	0.004	0.000	0.000	0.000	0.000
23	A	40	GLU	-1	-0.891	-0.944	31.134	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	41	ALA	0	-0.011	0.006	33.065	0.004	0.004	0.000	0.000	0.000	0.000
25	A	42	LYS	1	0.864	0.906	34.482	0.053	0.053	0.000	0.000	0.000	0.000
26	A	43	ILE	0	-0.011	0.000	33.988	0.003	0.003	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.729	-0.859	37.491	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	45	ASP	-1	-0.846	-0.885	38.762	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	46	GLU	-1	-0.835	-0.920	39.716	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	47	LEU	0	-0.034	-0.009	41.682	0.002	0.002	0.000	0.000	0.000	0.000
31	A	48	ASN	0	0.004	-0.006	42.870	0.004	0.004	0.000	0.000	0.000	0.000
32	A	49	ILE	0	-0.038	-0.007	43.605	0.001	0.001	0.000	0.000	0.000	0.000
33	A	50	ALA	0	0.007	-0.005	46.229	0.001	0.001	0.000	0.000	0.000	0.000
34	A	51	ARG	1	0.826	0.882	43.747	0.023	0.023	0.000	0.000	0.000	0.000
35	A	52	LYS	1	0.966	0.992	47.769	0.027	0.027	0.000	0.000	0.000	0.000
36	A	53	ASN	0	-0.077	-0.048	50.106	0.001	0.001	0.000	0.000	0.000	0.000
37	A	54	ALA	0	0.032	0.041	51.825	0.000	0.000	0.000	0.000	0.000	0.000
38	A	55	SER	0	0.006	-0.008	53.163	0.000	0.000	0.000	0.000	0.000	0.000
39	A	56	LYS	1	0.984	0.997	54.321	0.022	0.022	0.000	0.000	0.000	0.000
40	A	57	ASN	0	-0.017	-0.013	54.192	0.000	0.000	0.000	0.000	0.000	0.000
41	A	58	LYS	1	1.009	0.998	53.459	0.014	0.014	0.000	0.000	0.000	0.000
42	A	59	ARG	1	0.969	0.989	50.570	0.024	0.024	0.000	0.000	0.000	0.000
43	A	60	VAL	0	0.001	-0.010	49.085	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	61	ALA	0	0.036	0.021	48.475	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	62	LEU	0	0.018	0.000	47.943	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	63	GLN	0	-0.050	-0.025	46.115	0.000	0.000	0.000	0.000	0.000	0.000
47	A	64	ALA	0	0.007	0.026	44.009	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	65	LEU	0	0.049	0.019	42.814	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.923	0.968	42.789	0.023	0.023	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.810	0.880	39.921	0.036	0.036	0.000	0.000	0.000	0.000
51	A	68	LYS	1	0.836	0.903	38.394	0.022	0.022	0.000	0.000	0.000	0.000
52	A	69	LYS	1	0.992	1.004	37.830	0.018	0.018	0.000	0.000	0.000	0.000
53	A	70	ARG	1	0.899	0.946	36.448	0.037	0.037	0.000	0.000	0.000	0.000
54	A	71	LEU	0	0.021	0.018	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	72	GLU	-1	-0.730	-0.862	32.858	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.903	0.968	31.614	0.030	0.030	0.000	0.000	0.000	0.000
57	A	74	GLN	0	-0.032	-0.034	29.712	0.000	0.000	0.000	0.000	0.000	0.000
58	A	75	LEU	0	0.043	0.025	28.329	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	76	GLN	0	0.043	0.035	28.142	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	77	GLN	0	-0.022	-0.008	26.479	0.005	0.005	0.000	0.000	0.000	0.000
61	A	78	ILE	0	-0.007	0.009	23.793	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	79	ASP	-1	-0.797	-0.890	23.277	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	80	GLY	0	-0.040	-0.023	23.507	0.001	0.001	0.000	0.000	0.000	0.000
64	A	81	THR	0	-0.046	-0.033	19.386	0.000	0.000	0.000	0.000	0.000	0.000
65	A	82	LEU	0	0.020	0.006	18.916	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	83	SER	0	0.028	0.022	18.802	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	84	THR	0	-0.060	-0.042	17.093	0.009	0.009	0.000	0.000	0.000	0.000
68	A	85	ILE	0	-0.055	-0.035	13.870	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	86	GLU	-1	-0.883	-0.948	14.314	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	87	MET	0	0.022	0.006	15.457	0.016	0.016	0.000	0.000	0.000	0.000
71	A	88	GLN	0	-0.032	-0.015	11.648	0.013	0.013	0.000	0.000	0.000	0.000
72	A	89	ARG	1	0.715	0.830	10.858	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	90	GLU	-1	-0.832	-0.909	11.764	0.102	0.102	0.000	0.000	0.000	0.000
74	A	91	ALA	0	-0.019	0.006	12.378	0.041	0.041	0.000	0.000	0.000	0.000
75	A	92	LEU	0	-0.019	-0.023	5.603	0.011	0.011	0.000	0.000	0.000	0.000
76	A	93	GLU	-1	-0.811	-0.893	9.215	0.330	0.330	0.000	0.000	0.000	0.000
77	A	94	SER	0	-0.010	-0.006	11.365	0.071	0.071	0.000	0.000	0.000	0.000
78	A	95	ALA	0	0.001	0.008	9.346	0.048	0.048	0.000	0.000	0.000	0.000
79	A	96	ASN	0	-0.048	-0.009	6.354	0.025	0.025	0.000	0.000	0.000	0.000
80	A	97	THR	0	0.037	0.018	8.858	0.078	0.078	0.000	0.000	0.000	0.000
81	A	98	ASN	0	-0.040	-0.031	12.342	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	99	THR	0	-0.012	0.000	7.666	0.004	0.004	0.000	0.000	0.000	0.000
83	A	100	ALA	0	0.013	0.020	10.743	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	101	VAL	0	0.015	0.002	12.544	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	102	LEU	0	0.029	-0.001	14.323	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	103	THR	0	-0.046	-0.028	12.441	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	104	THR	0	-0.010	-0.011	15.505	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	105	MET	0	0.000	0.004	18.046	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	106	LYS	1	0.948	0.977	18.465	-0.265	-0.265	0.000	0.000	0.000	0.000
90	A	107	ASN	0	-0.034	-0.012	18.898	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	108	ALA	0	0.034	0.024	20.774	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	109	ALA	0	0.006	0.005	23.531	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	110	ASP	-1	-0.884	-0.948	22.317	0.171	0.171	0.000	0.000	0.000	0.000
94	A	111	ALA	0	-0.010	-0.005	24.991	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	112	LEU	0	-0.015	-0.014	26.882	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	113	LYS	1	0.898	0.944	25.812	-0.152	-0.152	0.000	0.000	0.000	0.000
97	A	114	ARG	1	0.966	0.981	29.109	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	115	ALA	0	-0.022	0.010	31.030	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	116	HIS	0	0.000	-0.035	32.961	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	117	GLN	0	0.010	0.011	31.494	0.000	0.000	0.000	0.000	0.000	0.000
101	A	118	ASN	0	-0.013	-0.019	34.188	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	119	MET	0	0.009	0.021	36.880	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	120	ASP	-1	-0.901	-0.948	38.371	0.067	0.067	0.000	0.000	0.000	0.000
104	A	121	VAL	0	-0.091	-0.053	37.937	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	122	ASP	-1	-0.904	-0.952	40.808	0.054	0.054	0.000	0.000	0.000	0.000
106	A	123	LYS	1	0.798	0.899	43.149	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	124	VAL	0	0.018	-0.004	43.308	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	125	HIS	0	-0.023	-0.003	44.651	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	126	ASP	-1	-0.818	-0.903	46.428	0.043	0.043	0.000	0.000	0.000	0.000
110	A	127	MET	0	-0.112	-0.051	48.420	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	128	MET	0	-0.053	-0.012	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	129	ASP	-1	-1.028	-0.999	51.582	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:THR)