FMO DATABASE

FMODB ID: R53M8

Calculation Name: 1T3J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3J

Chain ID: A

ChEMBL ID:

UniProt ID: Q811U4

Base Structure: X-ray

Registration Date: 2023-06-21

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-274881.189443
FMO2-HF: Nuclear repulsion	248810.473261
FMO2-HF: Total energy	-26070.716181
FMO2-MP2: Total energy	-26145.431812

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:674:ALA)

Summations of interaction energy for fragment #1(A:674:ALA)

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.
-1.405	0.989	0.77	-1.398	-1.768	0.001

Interaction energy analysis for fragmet #1(A:674:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.025

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	676	THR	0	0.055	0.009	3.866	-1.954	-0.667	-0.012	-0.710	-0.566	0.002
4	A	677	PHE	0	0.047	0.032	6.877	-0.046	-0.046	0.000	0.000	0.000	0.000
5	A	678	ALA	0	0.042	0.025	2.379	-0.698	-0.245	0.771	-0.465	-0.759	-0.001
6	A	679	ARG	1	0.902	0.947	3.548	1.297	1.951	0.011	-0.223	-0.443	0.000
7	A	680	LEU	0	0.042	0.019	5.517	0.159	0.159	0.000	0.000	0.000	0.000
8	A	681	CYS	0	-0.030	-0.011	7.258	0.062	0.062	0.000	0.000	0.000	0.000
9	A	682	GLN	0	-0.012	-0.007	6.785	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	683	GLN	0	0.005	-0.011	8.698	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	684	VAL	0	0.006	0.019	11.167	0.033	0.033	0.000	0.000	0.000	0.000
12	A	685	ASP	-1	-0.827	-0.895	11.535	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	686	MET	0	-0.005	-0.008	12.056	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	687	THR	0	-0.033	-0.026	14.563	0.014	0.014	0.000	0.000	0.000	0.000
15	A	688	GLN	0	-0.086	-0.055	16.535	0.011	0.011	0.000	0.000	0.000	0.000
16	A	689	LYS	1	0.872	0.933	14.481	0.093	0.093	0.000	0.000	0.000	0.000
17	A	690	HIS	0	0.049	0.035	18.905	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	691	LEU	0	-0.018	-0.016	20.721	0.008	0.008	0.000	0.000	0.000	0.000
19	A	692	GLU	-1	-0.888	-0.937	20.807	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	693	GLU	-1	-0.949	-0.978	21.451	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	694	GLU	-1	-0.844	-0.896	24.900	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	695	ILE	0	-0.005	-0.002	25.867	0.005	0.005	0.000	0.000	0.000	0.000
23	A	696	ALA	0	-0.003	0.013	27.801	0.004	0.004	0.000	0.000	0.000	0.000
24	A	697	ARG	1	0.723	0.824	28.193	0.058	0.058	0.000	0.000	0.000	0.000
25	A	698	LEU	0	0.022	0.000	29.913	0.003	0.003	0.000	0.000	0.000	0.000
26	A	699	SER	0	-0.047	-0.025	32.072	0.003	0.003	0.000	0.000	0.000	0.000
27	A	700	LYS	1	0.965	0.985	33.986	0.034	0.034	0.000	0.000	0.000	0.000
28	A	701	GLU	-1	-0.885	-0.944	33.518	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	702	ILE	0	0.010	0.007	35.674	0.001	0.001	0.000	0.000	0.000	0.000
30	A	703	ASP	-1	-0.889	-0.936	38.089	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	704	GLN	0	-0.075	-0.045	38.497	0.000	0.000	0.000	0.000	0.000	0.000
32	A	705	LEU	0	0.026	0.016	39.605	0.001	0.001	0.000	0.000	0.000	0.000
33	A	706	GLU	-1	-0.744	-0.860	42.773	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	707	LYS	1	0.934	0.982	44.325	0.017	0.017	0.000	0.000	0.000	0.000
35	A	708	MET	0	-0.018	-0.015	44.499	0.000	0.000	0.000	0.000	0.000	0.000
36	A	709	GLN	0	0.031	0.030	46.225	0.002	0.002	0.000	0.000	0.000	0.000
37	A	710	ASN	0	-0.018	-0.025	47.746	0.001	0.001	0.000	0.000	0.000	0.000
38	A	711	ASN	0	-0.010	-0.005	50.201	0.001	0.001	0.000	0.000	0.000	0.000
39	A	712	SER	0	-0.006	-0.014	50.700	0.000	0.000	0.000	0.000	0.000	0.000
40	A	713	LYS	1	0.742	0.859	48.804	0.014	0.014	0.000	0.000	0.000	0.000
41	A	714	LEU	0	0.007	0.011	54.614	0.001	0.001	0.000	0.000	0.000	0.000
42	A	715	LEU	0	-0.012	-0.009	54.659	0.000	0.000	0.000	0.000	0.000	0.000
43	A	716	ARG	1	0.967	0.987	55.360	0.013	0.013	0.000	0.000	0.000	0.000
44	A	717	ASN	0	0.000	-0.011	58.367	0.000	0.000	0.000	0.000	0.000	0.000
45	A	718	LYS	1	0.991	1.004	60.519	0.010	0.010	0.000	0.000	0.000	0.000
46	A	719	ALA	0	-0.018	-0.009	61.800	0.000	0.000	0.000	0.000	0.000	0.000
47	A	720	VAL	0	0.053	0.024	62.823	0.000	0.000	0.000	0.000	0.000	0.000
48	A	721	GLN	0	-0.094	-0.043	64.792	0.000	0.000	0.000	0.000	0.000	0.000
49	A	722	LEU	0	0.005	-0.004	65.809	0.000	0.000	0.000	0.000	0.000	0.000
50	A	723	GLU	-1	-0.955	-0.963	66.956	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	724	SER	0	-0.002	-0.013	69.246	0.000	0.000	0.000	0.000	0.000	0.000
52	A	725	GLU	-1	-0.855	-0.918	69.921	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	726	LEU	0	-0.024	-0.010	71.851	0.000	0.000	0.000	0.000	0.000	0.000
54	A	727	GLU	-1	-0.925	-0.961	73.534	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	728	ASN	0	-0.058	-0.057	74.523	0.001	0.001	0.000	0.000	0.000	0.000
56	A	729	PHE	0	0.007	0.013	76.818	0.000	0.000	0.000	0.000	0.000	0.000
57	A	730	SER	0	0.042	0.012	77.917	0.000	0.000	0.000	0.000	0.000	0.000
58	A	731	LYS	1	0.924	0.973	79.031	0.006	0.006	0.000	0.000	0.000	0.000
59	A	732	GLN	0	-0.078	-0.039	81.492	0.000	0.000	0.000	0.000	0.000	0.000
60	A	733	PHE	0	-0.040	-0.030	81.723	0.000	0.000	0.000	0.000	0.000	0.000
61	A	734	LEU	0	-0.040	-0.011	80.349	0.000	0.000	0.000	0.000	0.000	0.000
62	A	735	HIS	0	-0.067	-0.011	80.814	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:674:ALA)