FMO DATABASE

FMODB ID: JLQR9

Calculation Name: 1T3U-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3U

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HTW3

Base Structure: X-ray

Registration Date: 2023-06-22

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	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-542667.942016
FMO2-HF: Nuclear repulsion	504998.351674
FMO2-HF: Total energy	-37669.590342
FMO2-MP2: Total energy	-37777.696271

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(B:4:SER)

Summations of interaction energy for fragment #1(B:4:SER)

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.
-20.391	-18.376	12.026	-5.853	-8.188	-0.044

Interaction energy analysis for fragmet #1(B:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : 0.006

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

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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	B	6	THR	0	0.019	0.006	3.827	-0.966	1.221	-0.023	-1.220	-0.944	0.007
4	B	7	LEU	0	-0.038	-0.006	6.750	0.020	0.020	0.000	0.000	0.000	0.000
5	B	8	THR	0	0.038	0.021	8.319	0.141	0.141	0.000	0.000	0.000	0.000
6	B	9	VAL	0	-0.016	0.005	12.087	0.050	0.050	0.000	0.000	0.000	0.000
7	B	10	GLN	0	-0.015	-0.034	14.592	0.065	0.065	0.000	0.000	0.000	0.000
8	B	11	ILE	0	-0.043	-0.027	16.102	0.022	0.022	0.000	0.000	0.000	0.000
9	B	12	LEU	0	-0.031	-0.029	20.111	0.017	0.017	0.000	0.000	0.000	0.000
10	B	13	ASP	-1	-0.850	-0.917	23.538	-0.228	-0.228	0.000	0.000	0.000	0.000
11	B	14	LYS	1	0.939	0.993	20.833	0.258	0.258	0.000	0.000	0.000	0.000
12	B	15	GLU	-1	-0.813	-0.892	16.287	-0.657	-0.657	0.000	0.000	0.000	0.000
13	B	16	TYR	0	-0.062	-0.033	14.253	0.066	0.066	0.000	0.000	0.000	0.000
14	B	17	CYS	0	-0.042	-0.015	11.367	-0.057	-0.057	0.000	0.000	0.000	0.000
15	B	18	ILE	0	0.006	-0.011	7.702	0.142	0.142	0.000	0.000	0.000	0.000
16	B	19	ASN	0	-0.011	0.003	4.621	-0.608	-0.637	-0.001	-0.006	0.036	0.000
17	B	20	CYS	0	-0.035	-0.022	4.301	1.106	1.453	0.000	-0.101	-0.246	0.000
18	B	21	PRO	0	0.078	0.024	2.136	-8.129	-7.790	8.050	-4.915	-3.474	-0.022
19	B	22	ASP	-1	-0.776	-0.911	2.227	-17.887	-18.954	3.994	0.446	-3.373	-0.029
20	B	23	ASP	-1	-0.969	-0.969	3.916	1.021	1.188	0.007	-0.048	-0.126	0.000
21	B	24	GLU	-1	-0.852	-0.926	5.929	0.378	0.378	0.000	0.000	0.000	0.000
22	B	25	ARG	1	0.796	0.916	4.380	4.369	4.440	-0.001	-0.009	-0.061	0.000
23	B	26	ALA	0	0.069	0.034	7.653	0.159	0.159	0.000	0.000	0.000	0.000
24	B	27	ASN	0	-0.011	-0.019	10.477	0.011	0.011	0.000	0.000	0.000	0.000
25	B	28	LEU	0	0.035	0.005	8.233	0.064	0.064	0.000	0.000	0.000	0.000
26	B	29	GLU	-1	-0.931	-0.961	11.013	-0.893	-0.893	0.000	0.000	0.000	0.000
27	B	30	SER	0	-0.072	-0.044	13.176	0.087	0.087	0.000	0.000	0.000	0.000
28	B	31	ALA	0	-0.007	0.006	14.265	0.047	0.047	0.000	0.000	0.000	0.000
29	B	32	ALA	0	0.018	0.008	14.532	0.043	0.043	0.000	0.000	0.000	0.000
30	B	33	ARG	1	0.945	0.983	15.773	0.494	0.494	0.000	0.000	0.000	0.000
31	B	34	TYR	0	-0.049	-0.028	18.867	0.035	0.035	0.000	0.000	0.000	0.000
32	B	35	LEU	0	0.009	-0.013	18.107	0.028	0.028	0.000	0.000	0.000	0.000
33	B	36	ASP	-1	-0.797	-0.880	20.281	-0.269	-0.269	0.000	0.000	0.000	0.000
34	B	37	GLY	0	0.011	0.006	22.097	0.022	0.022	0.000	0.000	0.000	0.000
35	B	38	LYS	1	0.838	0.932	24.089	0.132	0.132	0.000	0.000	0.000	0.000
36	B	39	MET	0	-0.003	-0.015	21.226	0.015	0.015	0.000	0.000	0.000	0.000
37	B	40	ARG	1	0.762	0.861	24.150	0.272	0.272	0.000	0.000	0.000	0.000
38	B	41	GLU	-1	-0.852	-0.921	27.998	-0.111	-0.111	0.000	0.000	0.000	0.000
39	B	42	ILE	0	-0.011	-0.002	28.042	0.013	0.013	0.000	0.000	0.000	0.000
40	B	43	ARG	1	0.842	0.925	28.178	0.197	0.197	0.000	0.000	0.000	0.000
41	B	44	SER	0	-0.026	-0.018	31.788	0.005	0.005	0.000	0.000	0.000	0.000
42	B	45	SER	0	-0.043	-0.012	34.137	0.009	0.009	0.000	0.000	0.000	0.000
43	B	46	GLY	0	0.004	0.010	35.344	0.006	0.006	0.000	0.000	0.000	0.000
44	B	47	LYS	1	0.910	0.957	35.854	0.064	0.064	0.000	0.000	0.000	0.000
45	B	48	VAL	0	-0.019	-0.014	31.636	0.006	0.006	0.000	0.000	0.000	0.000
46	B	49	ILE	0	0.042	0.022	33.890	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	50	GLY	0	0.042	0.018	31.426	0.006	0.006	0.000	0.000	0.000	0.000
48	B	51	ALA	0	-0.005	-0.009	26.466	0.000	0.000	0.000	0.000	0.000	0.000
49	B	52	ASP	-1	-0.830	-0.920	25.440	-0.114	-0.114	0.000	0.000	0.000	0.000
50	B	53	ARG	1	0.956	0.969	26.308	0.071	0.071	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.036	-0.012	26.803	0.005	0.005	0.000	0.000	0.000	0.000
52	B	55	ALA	0	0.039	0.017	22.595	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	56	VAL	0	0.003	0.004	24.166	0.005	0.005	0.000	0.000	0.000	0.000
54	B	57	MET	0	-0.002	-0.011	25.734	0.012	0.012	0.000	0.000	0.000	0.000
55	B	58	ALA	0	0.007	0.006	24.491	0.006	0.006	0.000	0.000	0.000	0.000
56	B	59	ALA	0	0.025	0.012	22.453	0.001	0.001	0.000	0.000	0.000	0.000
57	B	60	LEU	0	-0.004	0.008	23.883	0.014	0.014	0.000	0.000	0.000	0.000
58	B	61	ASN	0	0.019	-0.002	27.180	0.015	0.015	0.000	0.000	0.000	0.000
59	B	62	ILE	0	0.024	0.029	21.774	0.005	0.005	0.000	0.000	0.000	0.000
60	B	63	THR	0	-0.034	-0.028	24.641	0.013	0.013	0.000	0.000	0.000	0.000
61	B	64	HIS	0	-0.039	-0.025	25.855	0.016	0.016	0.000	0.000	0.000	0.000
62	B	65	ASP	-1	-0.848	-0.942	26.724	-0.077	-0.077	0.000	0.000	0.000	0.000
63	B	66	LEU	0	-0.027	-0.002	23.888	0.004	0.004	0.000	0.000	0.000	0.000
64	B	67	LEU	0	0.023	0.002	26.799	0.008	0.008	0.000	0.000	0.000	0.000
65	B	68	HIS	0	0.018	0.021	29.664	0.005	0.005	0.000	0.000	0.000	0.000
66	B	69	ARG	1	0.930	0.969	26.889	0.056	0.056	0.000	0.000	0.000	0.000
67	B	70	LYS	1	0.843	0.898	29.162	-0.032	-0.032	0.000	0.000	0.000	0.000
68	B	71	GLU	-1	-0.847	-0.899	30.969	0.011	0.011	0.000	0.000	0.000	0.000
69	B	72	ARG	1	0.854	0.919	33.869	0.022	0.022	0.000	0.000	0.000	0.000
70	B	73	LEU	0	0.006	0.006	30.403	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	74	ASP	-1	-0.805	-0.895	33.901	0.029	0.029	0.000	0.000	0.000	0.000
72	B	75	GLN	0	-0.062	-0.051	36.134	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	76	GLU	-1	-0.918	-0.945	37.085	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	77	SER	0	0.022	0.010	36.592	0.003	0.003	0.000	0.000	0.000	0.000
75	B	78	SER	0	-0.072	-0.045	38.709	0.004	0.004	0.000	0.000	0.000	0.000
76	B	79	SER	0	0.006	0.009	41.605	0.000	0.000	0.000	0.000	0.000	0.000
77	B	80	THR	0	-0.032	-0.015	40.961	0.000	0.000	0.000	0.000	0.000	0.000
78	B	81	ARG	1	0.945	0.964	41.221	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	82	GLU	-1	-0.925	-0.964	44.252	0.008	0.008	0.000	0.000	0.000	0.000
80	B	83	ARG	1	0.992	0.990	45.860	0.005	0.005	0.000	0.000	0.000	0.000
81	B	84	VAL	0	0.005	0.011	44.704	0.000	0.000	0.000	0.000	0.000	0.000
82	B	85	ARG	1	0.942	0.964	47.208	-0.022	-0.022	0.000	0.000	0.000	0.000
83	B	86	GLU	-1	-0.860	-0.892	50.258	0.001	0.001	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.025	-0.019	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	88	LEU	0	-0.031	-0.029	49.276	0.000	0.000	0.000	0.000	0.000	0.000
86	B	89	ASP	-1	-0.812	-0.891	53.107	0.011	0.011	0.000	0.000	0.000	0.000
87	B	90	ARG	1	0.873	0.917	55.562	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	91	VAL	0	-0.120	-0.049	54.574	0.000	0.000	0.000	0.000	0.000	0.000
89	B	92	ASP	-1	-0.894	-0.944	57.126	0.016	0.016	0.000	0.000	0.000	0.000
90	B	93	ARG	1	0.793	0.881	58.810	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	94	ALA	0	-0.070	-0.023	61.360	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	95	LEU	0	0.011	0.017	62.498	0.000	0.000	0.000	0.000	0.000	0.000
93	B	96	ALA	0	-0.026	-0.013	63.632	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:SER)