FMO DATABASE

FMODB ID: 94822

Calculation Name: 1T3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3U

Chain ID: A

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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-544158.458318
FMO2-HF: Nuclear repulsion	506809.253578
FMO2-HF: Total energy	-37349.20474
FMO2-MP2: Total energy	-37456.37249

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:6:THR)

Summations of interaction energy for fragment #1(A:6: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.
-9.082	-1.856	3.668	-4.607	-6.287	-0.022

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.014

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	A	8	THR	0	0.015	0.005	3.797	-1.724	0.380	-0.028	-1.011	-1.065	0.003
4	A	9	VAL	0	-0.001	0.012	6.252	0.447	0.447	0.000	0.000	0.000	0.000
5	A	10	GLN	0	-0.024	-0.034	9.792	0.065	0.065	0.000	0.000	0.000	0.000
6	A	11	ILE	0	-0.059	-0.022	12.762	0.069	0.069	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.071	-0.053	15.383	0.019	0.019	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.862	-0.941	18.243	-0.223	-0.223	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.937	0.988	14.784	0.285	0.285	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.864	-0.927	9.380	-0.787	-0.787	0.000	0.000	0.000	0.000
11	A	16	TYR	0	-0.045	-0.019	9.017	0.103	0.103	0.000	0.000	0.000	0.000
12	A	17	CYS	0	-0.016	0.003	3.458	-0.657	-0.208	0.182	-0.156	-0.476	0.000
13	A	18	ILE	0	0.008	-0.005	4.482	0.265	0.513	-0.001	-0.049	-0.198	0.000
14	A	19	ASN	0	0.011	-0.008	2.468	-6.360	-3.303	3.380	-2.864	-3.573	-0.030
15	A	20	CYS	0	-0.016	-0.012	3.266	-0.761	-0.575	0.013	0.005	-0.204	0.000
16	A	21	PRO	0	0.032	0.033	4.910	1.773	1.868	-0.001	-0.003	-0.090	0.000
17	A	22	ASP	-1	-0.827	-0.915	5.733	3.382	3.408	-0.001	-0.001	-0.024	0.000
18	A	23	ASP	-1	-0.968	-0.982	7.663	0.184	0.184	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.926	-0.970	8.752	0.247	0.247	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.891	0.941	3.237	-4.987	-3.926	0.124	-0.528	-0.657	0.005
21	A	26	ALA	0	0.061	0.028	8.563	-0.267	-0.267	0.000	0.000	0.000	0.000
22	A	27	ASN	0	0.019	0.000	12.116	-0.144	-0.144	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.030	0.007	7.576	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.904	-0.957	9.735	-0.486	-0.486	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.073	-0.044	11.715	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.004	0.012	13.097	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.020	0.008	11.846	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.908	0.952	13.978	0.225	0.225	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.035	-0.016	16.930	0.015	0.015	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.006	-0.009	14.910	0.013	0.013	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.789	-0.871	17.248	-0.264	-0.264	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.039	0.016	19.072	0.018	0.018	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.872	0.919	21.809	0.111	0.111	0.000	0.000	0.000	0.000
34	A	39	MET	0	-0.017	-0.016	17.834	0.007	0.007	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.788	0.883	19.780	0.246	0.246	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.865	-0.895	24.785	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	42	ILE	0	0.015	0.001	25.075	0.009	0.009	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.916	0.977	23.330	0.179	0.179	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.073	-0.043	27.832	0.009	0.009	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.036	-0.025	30.499	0.009	0.009	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.001	0.000	31.853	0.006	0.006	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.928	0.961	32.737	0.067	0.067	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.047	-0.018	28.237	0.004	0.004	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.021	0.011	29.990	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.055	0.028	28.245	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.005	-0.010	22.812	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.872	-0.942	22.677	-0.137	-0.137	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.991	0.990	23.762	0.085	0.085	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.013	-0.007	23.512	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.034	0.019	19.794	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.023	0.019	21.315	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.009	0.000	23.242	0.010	0.010	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.006	0.001	21.248	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.009	-0.007	19.429	0.006	0.006	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.001	0.011	20.587	0.012	0.012	0.000	0.000	0.000	0.000
56	A	61	ASN	0	-0.005	-0.009	23.760	0.011	0.011	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.032	0.015	17.061	0.010	0.010	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.031	-0.029	20.621	0.013	0.013	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.003	0.002	21.614	0.013	0.013	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.859	-0.904	22.613	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.043	-0.035	17.325	0.014	0.014	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.022	0.017	21.597	0.014	0.014	0.000	0.000	0.000	0.000
63	A	68	HIS	0	0.053	0.038	24.337	0.011	0.011	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.845	0.904	21.570	0.035	0.035	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.828	0.897	22.236	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.922	-0.958	23.971	0.003	0.003	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.841	0.887	26.618	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.013	-0.003	21.874	0.005	0.005	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.793	-0.885	25.856	0.040	0.040	0.000	0.000	0.000	0.000
70	A	75	GLN	0	-0.024	-0.002	27.938	0.002	0.002	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.802	-0.878	28.294	0.041	0.041	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.012	0.004	27.032	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	SER	0	0.012	-0.004	29.189	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	SER	0	-0.044	-0.021	32.426	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.021	-0.014	30.871	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.910	0.957	31.885	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.787	-0.878	33.604	0.033	0.033	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.902	0.966	36.597	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.001	-0.012	33.682	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.852	0.912	36.967	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.783	-0.876	38.829	0.030	0.030	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.046	-0.037	38.816	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	LEU	0	0.003	-0.010	36.666	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.809	-0.864	41.228	0.028	0.028	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.856	0.911	44.156	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.045	-0.013	42.390	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.918	-0.957	44.948	0.032	0.032	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.847	0.886	46.568	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.059	-0.033	48.672	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.033	-0.014	45.896	0.000	0.000	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.043	0.000	50.274	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	ASN	0	-0.064	-0.020	52.601	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)