FMO DATABASE

FMODB ID: LZN69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-543535.350582
FMO2-HF: Nuclear repulsion	506186.851045
FMO2-HF: Total energy	-37348.499537
FMO2-MP2: Total energy	-37455.663996

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.
-8.392	-0.961	2.428	-4.354	-5.503	-0.015

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 : -0.014 / q_NPA : -0.021

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	0.013	0.011	3.797	-0.844	1.397	-0.029	-1.067	-1.144	0.004
4	A	9	VAL	0	-0.012	0.005	6.186	0.075	0.075	0.000	0.000	0.000	0.000
5	A	10	GLN	0	0.017	-0.007	9.821	0.051	0.051	0.000	0.000	0.000	0.000
6	A	11	ILE	0	-0.051	-0.017	12.866	0.002	0.002	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.068	-0.051	15.630	0.010	0.010	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.925	-0.968	18.480	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.927	0.972	14.957	0.026	0.026	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.896	-0.960	10.152	0.115	0.115	0.000	0.000	0.000	0.000
11	A	16	TYR	0	-0.064	-0.020	9.200	0.042	0.042	0.000	0.000	0.000	0.000
12	A	17	CYS	0	0.045	0.021	4.006	-0.404	-0.122	0.041	-0.082	-0.241	-0.001
13	A	18	ILE	0	-0.039	-0.015	4.588	-0.209	0.034	-0.001	-0.049	-0.192	0.000
14	A	19	ASN	0	0.006	-0.012	2.480	-6.360	-3.073	2.365	-2.600	-3.052	-0.024
15	A	20	CYS	0	-0.034	-0.023	3.279	-0.312	-0.173	0.009	0.017	-0.165	0.000
16	A	21	PRO	0	0.039	0.034	4.922	1.429	1.544	-0.001	-0.004	-0.110	0.000
17	A	22	ASP	-1	-0.869	-0.944	5.924	2.040	2.040	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.939	-0.974	7.663	0.091	0.091	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.972	-0.985	8.924	0.157	0.157	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.956	0.988	3.211	-3.735	-2.611	0.044	-0.569	-0.599	0.006
21	A	26	ALA	0	0.053	0.024	8.566	-0.181	-0.181	0.000	0.000	0.000	0.000
22	A	27	ASN	0	0.026	-0.001	12.117	-0.086	-0.086	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.030	0.007	7.449	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.946	-0.975	9.816	-0.290	-0.290	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.085	-0.042	11.709	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.000	0.008	13.058	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.031	0.012	11.868	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.978	0.985	13.969	0.047	0.047	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.061	-0.042	16.920	0.006	0.006	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.005	-0.006	14.776	0.004	0.004	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.792	-0.875	17.308	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.033	0.015	19.069	0.006	0.006	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.978	0.992	21.798	0.018	0.018	0.000	0.000	0.000	0.000
34	A	39	MET	0	-0.032	-0.023	17.985	0.003	0.003	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.827	0.913	20.046	0.034	0.034	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.935	-0.961	25.008	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.006	-0.006	25.065	0.002	0.002	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.955	0.979	24.026	0.017	0.017	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.108	-0.037	28.024	0.002	0.002	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.020	-0.015	30.726	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.004	0.001	32.042	0.001	0.001	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.929	0.962	32.909	0.007	0.007	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.045	-0.015	28.410	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.019	0.012	30.112	0.000	0.000	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.054	0.023	28.341	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.011	-0.008	22.910	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.855	-0.931	22.720	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.973	0.983	23.804	0.011	0.011	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.018	-0.013	23.617	0.000	0.000	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.037	0.021	19.851	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.022	0.019	21.303	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.010	0.000	23.230	0.001	0.001	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.010	0.000	21.146	0.002	0.002	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.002	-0.011	19.436	0.001	0.001	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.008	0.003	20.578	0.002	0.002	0.000	0.000	0.000	0.000
56	A	61	ASN	0	-0.013	-0.013	23.749	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.036	0.013	17.015	0.003	0.003	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.039	-0.017	20.467	0.004	0.004	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.009	0.001	21.609	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.868	-0.916	22.664	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.059	-0.038	17.336	0.005	0.005	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.029	0.020	21.595	0.004	0.004	0.000	0.000	0.000	0.000
63	A	68	HIS	0	0.077	0.047	24.336	0.003	0.003	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.883	0.940	21.424	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.873	0.929	22.306	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.905	-0.958	23.972	0.005	0.005	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.882	0.944	26.446	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.021	-0.007	22.009	0.001	0.001	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.814	-0.903	25.989	0.016	0.016	0.000	0.000	0.000	0.000
70	A	75	GLN	0	-0.062	-0.022	27.942	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.855	-0.933	28.251	0.025	0.025	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.020	-0.002	27.065	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.016	-0.016	29.195	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	79	SER	0	0.014	0.006	32.433	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.023	-0.009	31.040	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.948	0.972	31.894	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.875	-0.943	33.613	0.008	0.008	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.985	1.007	36.617	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	84	VAL	0	-0.009	-0.019	33.706	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.908	0.967	36.977	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.866	-0.917	38.838	0.008	0.008	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.066	-0.051	38.806	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.010	-0.016	36.681	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.894	-0.935	41.195	0.005	0.005	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.838	0.902	44.122	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.043	-0.007	42.304	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.905	-0.953	44.990	0.005	0.005	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.956	0.969	46.534	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.063	-0.030	48.662	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.028	-0.016	45.978	0.000	0.000	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.043	0.001	50.241	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	ASN	0	-0.056	-0.017	52.568	-0.001	-0.001	0.000	0.000	0.000	0.000

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