FMO DATABASE

FMODB ID: QY1KY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-448116.739261
FMO2-HF: Nuclear repulsion	416089.86136
FMO2-HF: Total energy	-32026.877902
FMO2-MP2: Total energy	-32118.777498

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.
4.432	6.108	0.003	-0.624	-1.053	0.002

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 : 0.011 / q_NPA : -0.004

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	-0.768	-0.900	3.698	-2.346	-0.772	0.004	-0.621	-0.956	0.002
4	A	10	PRO	0	-0.023	-0.025	5.037	0.583	0.583	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.872	0.932	7.234	0.542	0.542	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.044	0.034	8.257	0.105	0.105	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.955	0.977	4.559	0.247	0.349	-0.001	-0.003	-0.097	0.000
8	A	14	GLU	-1	-0.902	-0.946	8.701	-0.247	-0.247	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.855	-0.934	11.854	0.153	0.153	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.018	0.001	11.135	0.021	0.021	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.934	0.966	11.564	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.937	0.975	14.157	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.931	0.967	16.539	-0.274	-0.274	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.038	0.012	13.979	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.038	0.002	17.823	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.003	-0.005	19.733	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.007	0.019	20.470	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.899	0.947	21.078	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	25	GLY	0	-0.005	-0.004	22.830	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	26	HIS	0	-0.061	-0.056	25.371	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.008	-0.009	23.851	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.860	-0.934	26.466	0.090	0.090	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.012	0.008	28.952	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.037	-0.028	29.101	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.000	0.002	28.867	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	32	ARG	1	1.001	1.003	32.497	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	33	MET	0	-0.117	-0.058	34.969	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.019	-0.007	33.761	0.004	0.004	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-1.013	-0.988	35.253	0.078	0.078	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.894	-0.940	38.396	0.061	0.061	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.943	-0.976	41.303	0.060	0.060	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.824	0.912	44.290	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.080	0.049	39.236	0.002	0.002	0.000	0.000	0.000	0.000
34	A	40	TYR	0	0.008	0.005	40.795	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	CYS	0	0.017	-0.006	39.482	0.005	0.005	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.033	0.011	38.209	0.008	0.008	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.881	-0.948	37.328	0.120	0.120	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.067	0.036	34.362	0.008	0.008	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.033	-0.019	33.592	0.013	0.013	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.933	0.958	32.807	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	47	GLN	0	0.034	0.036	31.548	0.017	0.017	0.000	0.000	0.000	0.000
42	A	48	LEU	0	0.026	0.010	29.164	0.012	0.012	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.935	0.980	27.836	-0.204	-0.204	0.000	0.000	0.000	0.000
44	A	50	ALA	0	-0.033	0.002	27.582	0.016	0.016	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.016	-0.016	24.056	0.014	0.014	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.892	-0.962	23.521	0.307	0.307	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.065	0.035	22.794	0.031	0.031	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.103	-0.066	22.019	0.016	0.016	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.011	-0.007	18.974	0.022	0.022	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.829	-0.904	17.913	0.502	0.502	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.893	0.948	18.351	-0.231	-0.231	0.000	0.000	0.000	0.000
52	A	58	VAL	0	-0.056	-0.024	13.973	0.003	0.003	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.036	0.015	13.894	0.074	0.074	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.917	-0.954	13.966	0.516	0.516	0.000	0.000	0.000	0.000
55	A	61	MET	0	-0.087	-0.046	13.147	0.013	0.013	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.011	-0.018	8.451	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	63	LEU	0	0.055	0.046	9.991	0.186	0.186	0.000	0.000	0.000	0.000
58	A	64	ARG	1	0.948	0.966	11.890	-0.381	-0.381	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.041	-0.024	9.022	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	66	HIS	0	0.023	0.017	6.499	0.501	0.501	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.019	-0.022	8.986	0.111	0.111	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.819	0.908	11.401	-0.512	-0.512	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.968	-0.956	5.955	1.519	1.519	0.000	0.000	0.000	0.000
64	A	70	HIS	1	0.933	0.984	7.594	-3.034	-3.034	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.909	-0.963	12.407	0.890	0.890	0.000	0.000	0.000	0.000
66	A	80	VAL	0	0.000	-0.020	13.564	0.145	0.145	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.930	-0.960	15.291	0.737	0.737	0.000	0.000	0.000	0.000
68	A	82	GLU	-1	-0.896	-0.943	11.495	1.407	1.407	0.000	0.000	0.000	0.000
69	A	83	ILE	0	-0.089	-0.045	10.153	0.192	0.192	0.000	0.000	0.000	0.000
70	A	84	VAL	0	-0.042	-0.038	12.343	0.062	0.062	0.000	0.000	0.000	0.000
71	A	85	GLU	-1	-0.900	-0.937	15.211	0.728	0.728	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.867	-0.941	9.698	2.564	2.564	0.000	0.000	0.000	0.000
73	A	87	LEU	0	-0.001	0.006	11.669	-0.112	-0.112	0.000	0.000	0.000	0.000
74	A	88	MET	0	-0.063	-0.045	13.175	-0.139	-0.139	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.938	-0.947	14.882	0.896	0.896	0.000	0.000	0.000	0.000
76	A	90	ALA	0	-0.076	-0.046	12.442	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	91	LEU	0	-0.122	-0.080	14.554	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.883	0.969	16.957	-0.850	-0.850	0.000	0.000	0.000	0.000

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