FMO DATABASE

FMODB ID: 66J7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-274691.131823
FMO2-HF: Nuclear repulsion	248621.213442
FMO2-HF: Total energy	-26069.918381
FMO2-MP2: Total energy	-26144.70944

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.
-1.811	1.248	1.156	-1.896	-2.317	0.004

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 : 0.058 / q_NPA : 0.018

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	0.060	0.024	3.820	-1.482	0.179	-0.022	-0.931	-0.707	0.001
4	A	677	PHE	0	0.028	0.019	6.848	0.012	0.012	0.000	0.000	0.000	0.000
5	A	678	ALA	0	0.064	0.028	2.804	-0.758	-0.167	0.221	-0.309	-0.502	0.001
6	A	679	ARG	1	0.876	0.933	2.328	0.519	1.268	0.958	-0.654	-1.053	0.002
7	A	680	LEU	0	0.024	0.004	5.301	-0.016	0.042	-0.001	-0.002	-0.055	0.000
8	A	681	CYS	0	-0.010	0.001	7.467	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	682	GLN	0	0.021	0.022	7.070	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	683	GLN	0	-0.034	-0.020	8.817	-0.093	-0.093	0.000	0.000	0.000	0.000
11	A	684	VAL	0	-0.001	-0.004	11.058	0.000	0.000	0.000	0.000	0.000	0.000
12	A	685	ASP	-1	-0.882	-0.937	12.076	0.093	0.093	0.000	0.000	0.000	0.000
13	A	686	MET	0	-0.028	-0.025	12.365	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	687	THR	0	-0.036	-0.018	14.613	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	688	GLN	0	-0.006	-0.009	16.489	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	689	LYS	1	0.975	0.999	14.835	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	690	HIS	0	0.036	0.022	18.833	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	691	LEU	0	-0.024	-0.013	20.781	0.000	0.000	0.000	0.000	0.000	0.000
19	A	692	GLU	-1	-0.932	-0.962	22.036	0.044	0.044	0.000	0.000	0.000	0.000
20	A	693	GLU	-1	-0.945	-0.974	21.959	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	694	GLU	-1	-0.890	-0.933	24.595	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	695	ILE	0	-0.017	-0.019	26.211	0.000	0.000	0.000	0.000	0.000	0.000
23	A	696	ALA	0	-0.016	0.007	27.998	0.001	0.001	0.000	0.000	0.000	0.000
24	A	697	ARG	1	0.809	0.889	27.540	0.016	0.016	0.000	0.000	0.000	0.000
25	A	698	LEU	0	0.034	0.013	30.023	0.000	0.000	0.000	0.000	0.000	0.000
26	A	699	SER	0	-0.010	-0.003	32.423	0.001	0.001	0.000	0.000	0.000	0.000
27	A	700	LYS	1	0.936	0.987	34.067	0.004	0.004	0.000	0.000	0.000	0.000
28	A	701	GLU	-1	-0.910	-0.974	34.186	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	702	ILE	0	-0.011	-0.001	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	703	ASP	-1	-0.863	-0.919	38.572	0.006	0.006	0.000	0.000	0.000	0.000
31	A	704	GLN	0	-0.122	-0.081	38.057	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	705	LEU	0	0.020	-0.003	39.686	0.000	0.000	0.000	0.000	0.000	0.000
33	A	706	GLU	-1	-0.872	-0.934	42.814	0.002	0.002	0.000	0.000	0.000	0.000
34	A	707	LYS	1	0.933	0.982	44.567	0.000	0.000	0.000	0.000	0.000	0.000
35	A	708	MET	0	-0.043	-0.028	44.836	0.000	0.000	0.000	0.000	0.000	0.000
36	A	709	GLN	0	0.044	0.028	46.522	0.000	0.000	0.000	0.000	0.000	0.000
37	A	710	ASN	0	-0.008	-0.010	48.210	0.000	0.000	0.000	0.000	0.000	0.000
38	A	711	ASN	0	-0.011	-0.016	49.833	0.001	0.001	0.000	0.000	0.000	0.000
39	A	712	SER	0	-0.029	-0.017	50.891	0.000	0.000	0.000	0.000	0.000	0.000
40	A	713	LYS	1	0.930	0.968	50.850	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	714	LEU	0	0.018	0.030	54.912	0.000	0.000	0.000	0.000	0.000	0.000
42	A	715	LEU	0	-0.020	-0.012	55.021	0.000	0.000	0.000	0.000	0.000	0.000
43	A	716	ARG	1	0.974	0.981	55.947	0.002	0.002	0.000	0.000	0.000	0.000
44	A	717	ASN	0	0.000	-0.011	58.381	0.000	0.000	0.000	0.000	0.000	0.000
45	A	718	LYS	1	0.943	0.989	60.739	0.001	0.001	0.000	0.000	0.000	0.000
46	A	719	ALA	0	0.001	-0.009	62.102	0.000	0.000	0.000	0.000	0.000	0.000
47	A	720	VAL	0	0.048	0.033	62.979	0.000	0.000	0.000	0.000	0.000	0.000
48	A	721	GLN	0	-0.073	-0.042	65.096	0.000	0.000	0.000	0.000	0.000	0.000
49	A	722	LEU	0	-0.003	-0.022	65.682	0.000	0.000	0.000	0.000	0.000	0.000
50	A	723	GLU	-1	-0.967	-0.972	67.789	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	724	SER	0	0.000	-0.006	69.372	0.000	0.000	0.000	0.000	0.000	0.000
52	A	725	GLU	-1	-0.890	-0.938	70.455	0.000	0.000	0.000	0.000	0.000	0.000
53	A	726	LEU	0	-0.011	-0.009	72.100	0.000	0.000	0.000	0.000	0.000	0.000
54	A	727	GLU	-1	-0.925	-0.952	73.113	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	728	ASN	0	-0.031	-0.018	74.600	0.000	0.000	0.000	0.000	0.000	0.000
56	A	729	PHE	0	-0.006	-0.002	77.025	0.000	0.000	0.000	0.000	0.000	0.000
57	A	730	SER	0	0.021	0.000	78.183	0.000	0.000	0.000	0.000	0.000	0.000
58	A	731	LYS	1	0.952	0.982	79.671	0.000	0.000	0.000	0.000	0.000	0.000
59	A	732	GLN	0	-0.059	-0.021	81.620	0.000	0.000	0.000	0.000	0.000	0.000
60	A	733	PHE	0	-0.065	-0.044	81.896	0.000	0.000	0.000	0.000	0.000	0.000
61	A	734	LEU	0	-0.053	-0.023	80.737	0.000	0.000	0.000	0.000	0.000	0.000
62	A	735	HIS	0	-0.058	-0.002	81.238	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)