FMO DATABASE

FMODB ID: N156Q

Calculation Name: 4AFL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AFL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNL4

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-684624.007201
FMO2-HF: Nuclear repulsion	641581.493885
FMO2-HF: Total energy	-43042.513316
FMO2-MP2: Total energy	-43164.862951

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-3.482	-1.091	0.059	-0.995	-1.455	0.003

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / 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	5	MET	0	0.039	0.025	3.124	-1.202	1.047	0.060	-0.980	-1.329	0.003
4	A	6	TYR	0	-0.007	-0.012	5.117	-0.608	-0.466	-0.001	-0.015	-0.126	0.000
5	A	7	LEU	0	-0.008	-0.003	7.315	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.909	-0.945	6.042	-1.158	-1.158	0.000	0.000	0.000	0.000
7	A	9	HIS	0	-0.025	-0.030	8.562	0.354	0.354	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.083	-0.033	10.845	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.017	-0.019	11.835	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.811	-0.885	11.333	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.062	-0.006	14.199	0.005	0.005	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.055	0.009	17.603	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.907	-0.960	20.429	0.017	0.017	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.015	-0.027	17.021	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.007	0.019	19.214	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.023	-0.013	20.438	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.009	-0.006	20.805	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.785	-0.882	15.696	-0.199	-0.199	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.015	-0.011	19.166	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.033	-0.011	21.785	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.855	0.917	14.640	0.181	0.181	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.043	-0.008	17.152	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.016	-0.011	20.658	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.041	-0.021	23.349	0.016	0.016	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.032	0.021	17.788	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.002	0.011	22.198	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.883	0.935	24.313	0.093	0.093	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.873	-0.920	24.255	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.046	-0.032	21.213	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.870	-0.944	25.704	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.049	-0.017	28.996	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.937	0.985	25.663	0.116	0.116	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.011	-0.023	28.456	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.816	-0.867	31.090	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.851	-0.910	32.949	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.055	-0.033	30.161	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.802	0.880	32.890	0.101	0.101	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.029	0.026	36.582	0.004	0.004	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.857	-0.915	37.521	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.013	-0.017	35.428	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.931	-0.951	39.673	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.847	0.907	40.680	0.057	0.057	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.003	0.006	40.081	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.035	-0.018	43.592	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.009	-0.013	45.250	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.926	-0.961	46.782	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.037	-0.012	46.273	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.053	-0.030	48.038	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.074	-0.034	51.053	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.032	-0.036	53.369	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.031	0.019	54.875	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.879	0.943	57.243	0.031	0.031	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.013	-0.010	56.368	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.037	0.033	50.674	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.062	-0.062	54.033	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.011	-0.018	50.815	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.891	-0.955	49.111	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.829	-0.873	48.623	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.949	0.971	47.799	0.049	0.049	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.022	-0.001	43.460	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.023	0.002	44.056	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.021	0.036	43.554	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.007	-0.001	42.518	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.901	0.967	36.176	0.069	0.069	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.003	-0.009	38.263	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.024	0.011	38.029	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.023	-0.021	35.458	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.886	-0.938	33.489	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.016	0.016	32.925	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.028	-0.004	32.885	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.048	-0.017	30.773	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.917	0.952	28.446	0.079	0.079	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.025	-0.013	28.056	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.806	0.876	24.555	0.183	0.183	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.905	-0.947	24.107	-0.159	-0.159	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.038	0.010	23.382	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.005	0.000	24.246	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.837	-0.898	21.206	-0.221	-0.221	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.882	-0.947	19.711	-0.260	-0.260	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.783	0.876	20.279	0.119	0.119	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.007	0.000	21.056	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.013	0.008	15.324	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.023	0.028	17.554	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.001	0.004	18.785	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.016	-0.013	17.524	0.007	0.007	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.009	-0.004	13.729	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.033	-0.028	16.314	0.008	0.008	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.081	-0.039	19.170	0.029	0.029	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.888	-0.958	15.352	-0.353	-0.353	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.077	-0.021	15.767	0.032	0.032	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.013	-0.019	16.778	0.038	0.038	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.856	-0.921	19.035	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.897	0.932	12.694	0.287	0.287	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.013	-0.013	17.693	0.041	0.041	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.010	0.000	20.339	0.022	0.022	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.959	0.983	19.138	0.184	0.184	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.858	0.939	19.852	0.043	0.043	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.014	-0.023	21.800	0.016	0.016	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.892	-0.948	25.053	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.110	-0.055	22.913	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.924	-0.943	24.760	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.108	-0.036	27.134	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)