FMO DATABASE

FMODB ID: 493QN

Calculation Name: 3AAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHL1

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-449137.929403
FMO2-HF: Nuclear repulsion	417109.951331
FMO2-HF: Total energy	-32027.978072
FMO2-MP2: Total energy	-32119.805381

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:7:HIS)

Summations of interaction energy for fragment #1(A:7:HIS)

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.
0.86	2.507	-0.003	-0.649	-0.995	0.003

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.000

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	9	ASP	-1	-0.721	-0.868	3.798	-1.192	0.329	-0.002	-0.644	-0.875	0.003
4	A	10	PRO	0	-0.026	-0.022	5.169	0.541	0.541	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.810	0.888	7.441	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.044	0.014	8.993	0.051	0.051	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.902	0.951	4.437	-1.758	-1.632	-0.001	-0.005	-0.120	0.000
8	A	14	GLU	-1	-0.879	-0.914	9.238	0.254	0.254	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.803	-0.893	12.302	0.430	0.430	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.027	0.014	11.740	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.961	0.979	11.698	-0.768	-0.768	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.932	0.978	14.710	-0.408	-0.408	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.840	0.911	16.869	-0.583	-0.583	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.037	0.013	14.169	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.029	-0.004	18.320	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.027	-0.027	20.386	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.000	0.000	20.940	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.781	0.878	21.648	-0.366	-0.366	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.039	0.022	23.458	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	26	HIS	0	-0.071	-0.045	26.146	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.026	0.004	24.503	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.778	-0.879	26.626	0.290	0.290	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.005	0.010	29.339	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.042	-0.030	28.922	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.010	-0.001	28.911	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.932	0.964	32.740	-0.176	-0.176	0.000	0.000	0.000	0.000
27	A	33	MET	0	-0.122	-0.060	35.102	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.052	-0.038	33.502	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.932	-0.963	35.290	0.181	0.181	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.883	-0.923	38.603	0.131	0.131	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.858	-0.932	41.344	0.115	0.115	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.766	0.886	43.935	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.052	0.035	39.061	0.002	0.002	0.000	0.000	0.000	0.000
34	A	40	TYR	0	0.053	0.026	40.856	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	41	CYS	0	-0.013	-0.014	39.197	0.009	0.009	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.033	0.009	38.221	0.010	0.010	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.809	-0.888	37.282	0.204	0.204	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.057	0.029	34.222	0.013	0.013	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.003	0.006	33.470	0.018	0.018	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.853	0.918	32.736	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	47	GLN	0	-0.010	-0.009	31.533	0.030	0.030	0.000	0.000	0.000	0.000
42	A	48	LEU	0	0.024	0.014	29.045	0.021	0.021	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.822	0.891	27.788	-0.314	-0.314	0.000	0.000	0.000	0.000
44	A	50	ALA	0	-0.030	-0.002	27.562	0.020	0.020	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.010	0.001	24.109	0.026	0.026	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.792	-0.886	23.421	0.420	0.420	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.068	0.030	22.620	0.043	0.043	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.091	-0.057	22.330	0.018	0.018	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.003	0.000	18.684	0.048	0.048	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.821	-0.897	17.904	0.686	0.686	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.845	0.932	18.452	-0.378	-0.378	0.000	0.000	0.000	0.000
52	A	58	VAL	0	-0.053	-0.022	13.756	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.034	0.011	14.102	0.114	0.114	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.806	-0.875	14.240	0.686	0.686	0.000	0.000	0.000	0.000
55	A	61	MET	0	0.000	0.003	13.170	0.013	0.013	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.015	-0.021	8.657	0.023	0.023	0.000	0.000	0.000	0.000
57	A	63	LEU	0	0.042	0.039	10.414	0.196	0.196	0.000	0.000	0.000	0.000
58	A	64	ARG	1	0.806	0.872	12.698	-0.546	-0.546	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.053	-0.037	9.515	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	66	HIS	0	0.009	0.009	6.795	0.467	0.467	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.019	0.009	9.167	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.890	0.940	11.884	-0.531	-0.531	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.931	-0.945	6.375	0.863	0.863	0.000	0.000	0.000	0.000
64	A	70	HIS	1	0.829	0.922	6.752	-2.160	-2.160	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.883	-0.951	11.333	0.378	0.378	0.000	0.000	0.000	0.000
66	A	80	VAL	0	-0.015	-0.027	12.773	0.166	0.166	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.909	-0.940	14.995	0.485	0.485	0.000	0.000	0.000	0.000
68	A	82	GLU	-1	-0.957	-0.983	11.227	0.804	0.804	0.000	0.000	0.000	0.000
69	A	83	ILE	0	-0.041	-0.023	9.402	0.182	0.182	0.000	0.000	0.000	0.000
70	A	84	VAL	0	-0.040	-0.023	11.987	0.091	0.091	0.000	0.000	0.000	0.000
71	A	85	GLU	-1	-0.894	-0.942	15.357	0.617	0.617	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.894	-0.953	9.615	2.666	2.666	0.000	0.000	0.000	0.000
73	A	87	LEU	0	-0.017	0.001	12.138	0.018	0.018	0.000	0.000	0.000	0.000
74	A	88	MET	0	-0.024	-0.026	13.649	-0.083	-0.083	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.952	-0.963	15.178	0.842	0.842	0.000	0.000	0.000	0.000
76	A	90	ALA	0	-0.064	-0.036	12.558	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	91	LEU	0	-0.066	-0.040	14.660	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.813	0.926	16.972	-1.082	-1.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)