FMO DATABASE

FMODB ID: 4317N

Calculation Name: 4AJ5-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AJ5

Chain ID: K

ChEMBL ID:

UniProt ID: Q96BD8

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	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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-615404.994008
FMO2-HF: Nuclear repulsion	568795.418294
FMO2-HF: Total energy	-46609.575714
FMO2-MP2: Total energy	-46743.740085

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(K:1:MET)

Summations of interaction energy for fragment #1(K:1:MET)

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.
-1.993	1.867	1.298	-1.963	-3.194	-0.006

Interaction energy analysis for fragmet #1(K:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.032

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

Sort

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	K	3	ALA	0	0.032	0.022	2.775	-3.019	-0.571	0.099	-1.034	-1.513	-0.002
4	K	4	GLU	-1	-0.989	-1.000	2.446	-0.994	-0.196	1.196	-0.687	-1.307	-0.004
5	K	5	VAL	0	0.033	-0.005	3.793	0.926	1.540	0.003	-0.242	-0.374	0.000
6	K	6	ASP	-1	-0.836	-0.913	5.823	-0.229	-0.229	0.000	0.000	0.000	0.000
7	K	7	LYS	1	0.885	0.957	7.280	0.984	0.984	0.000	0.000	0.000	0.000
8	K	8	LEU	0	-0.031	-0.016	7.987	0.246	0.246	0.000	0.000	0.000	0.000
9	K	9	GLU	-1	-0.929	-0.966	9.728	-0.148	-0.148	0.000	0.000	0.000	0.000
10	K	10	LEU	0	0.020	0.017	11.417	0.090	0.090	0.000	0.000	0.000	0.000
11	K	11	MET	0	-0.093	-0.066	11.423	0.083	0.083	0.000	0.000	0.000	0.000
12	K	12	PHE	0	0.005	0.001	12.022	0.060	0.060	0.000	0.000	0.000	0.000
13	K	13	GLN	0	0.056	0.033	15.319	-0.002	-0.002	0.000	0.000	0.000	0.000
14	K	14	LYS	1	0.846	0.947	17.324	0.150	0.150	0.000	0.000	0.000	0.000
15	K	15	ALA	0	0.016	-0.007	18.447	0.020	0.020	0.000	0.000	0.000	0.000
16	K	16	GLU	-1	-0.939	-0.961	20.008	-0.047	-0.047	0.000	0.000	0.000	0.000
17	K	17	SER	0	0.001	-0.002	21.897	0.007	0.007	0.000	0.000	0.000	0.000
18	K	18	ASP	-1	-0.900	-0.958	22.256	-0.095	-0.095	0.000	0.000	0.000	0.000
19	K	19	LEU	0	-0.073	-0.042	23.384	0.010	0.010	0.000	0.000	0.000	0.000
20	K	20	ASP	-1	-0.847	-0.927	25.791	-0.043	-0.043	0.000	0.000	0.000	0.000
21	K	21	TYR	0	-0.060	-0.026	27.539	0.005	0.005	0.000	0.000	0.000	0.000
22	K	22	ILE	0	-0.025	-0.019	27.966	0.005	0.005	0.000	0.000	0.000	0.000
23	K	23	GLN	0	-0.038	-0.028	30.477	0.004	0.004	0.000	0.000	0.000	0.000
24	K	24	TYR	0	-0.010	0.001	31.829	0.003	0.003	0.000	0.000	0.000	0.000
25	K	25	ARG	1	0.924	0.953	33.411	0.041	0.041	0.000	0.000	0.000	0.000
26	K	26	LEU	0	0.022	0.028	34.355	0.003	0.003	0.000	0.000	0.000	0.000
27	K	27	GLU	-1	-0.882	-0.944	35.211	-0.018	-0.018	0.000	0.000	0.000	0.000
28	K	28	TYR	0	-0.040	-0.021	37.886	0.002	0.002	0.000	0.000	0.000	0.000
29	K	29	GLU	-1	-0.952	-0.986	38.435	-0.025	-0.025	0.000	0.000	0.000	0.000
30	K	30	ILE	0	-0.037	-0.024	40.798	0.002	0.002	0.000	0.000	0.000	0.000
31	K	31	LYS	1	0.860	0.931	38.785	0.020	0.020	0.000	0.000	0.000	0.000
32	K	32	THR	0	-0.027	-0.013	43.598	0.000	0.000	0.000	0.000	0.000	0.000
33	K	33	ASN	0	-0.044	0.002	44.927	0.000	0.000	0.000	0.000	0.000	0.000
34	K	34	HIS	0	0.008	0.029	47.770	0.000	0.000	0.000	0.000	0.000	0.000
35	K	35	PRO	0	-0.010	-0.005	46.085	0.000	0.000	0.000	0.000	0.000	0.000
36	K	36	ASP	-1	-0.691	-0.845	46.515	-0.004	-0.004	0.000	0.000	0.000	0.000
37	K	37	SER	0	-0.086	-0.071	48.399	0.000	0.000	0.000	0.000	0.000	0.000
38	K	38	ALA	0	-0.060	-0.016	51.190	0.000	0.000	0.000	0.000	0.000	0.000
39	K	39	SER	0	0.006	-0.012	51.615	0.000	0.000	0.000	0.000	0.000	0.000
40	K	40	GLU	-1	-0.931	-0.954	52.409	-0.005	-0.005	0.000	0.000	0.000	0.000
41	K	41	LYS	1	0.810	0.910	47.543	0.003	0.003	0.000	0.000	0.000	0.000
42	K	42	ASN	0	-0.043	-0.046	48.741	0.001	0.001	0.000	0.000	0.000	0.000
43	K	43	PRO	0	0.090	0.033	45.678	-0.001	-0.001	0.000	0.000	0.000	0.000
44	K	44	VAL	0	0.013	0.020	45.215	0.001	0.001	0.000	0.000	0.000	0.000
45	K	45	THR	0	0.019	-0.002	47.812	0.001	0.001	0.000	0.000	0.000	0.000
46	K	46	LEU	0	0.049	0.033	50.984	0.001	0.001	0.000	0.000	0.000	0.000
47	K	47	LEU	0	0.052	0.026	47.123	0.001	0.001	0.000	0.000	0.000	0.000
48	K	48	LYS	1	0.923	0.959	50.752	-0.006	-0.006	0.000	0.000	0.000	0.000
49	K	49	GLU	-1	-0.897	-0.949	53.031	0.001	0.001	0.000	0.000	0.000	0.000
50	K	50	LEU	0	-0.009	-0.002	53.136	0.000	0.000	0.000	0.000	0.000	0.000
51	K	51	SER	0	-0.014	-0.017	53.245	0.001	0.001	0.000	0.000	0.000	0.000
52	K	52	VAL	0	-0.010	0.005	55.778	0.000	0.000	0.000	0.000	0.000	0.000
53	K	53	ILE	0	0.016	0.001	58.924	0.000	0.000	0.000	0.000	0.000	0.000
54	K	54	LYS	1	0.945	0.996	56.973	-0.007	-0.007	0.000	0.000	0.000	0.000
55	K	55	SER	0	0.031	0.012	59.299	0.000	0.000	0.000	0.000	0.000	0.000
56	K	56	ARG	1	0.980	0.991	60.948	-0.003	-0.003	0.000	0.000	0.000	0.000
57	K	57	TYR	0	0.015	0.006	62.941	0.000	0.000	0.000	0.000	0.000	0.000
58	K	58	GLN	0	0.008	0.007	60.189	0.000	0.000	0.000	0.000	0.000	0.000
59	K	59	THR	0	-0.011	-0.024	63.997	0.000	0.000	0.000	0.000	0.000	0.000
60	K	60	LEU	0	-0.033	-0.022	66.356	0.000	0.000	0.000	0.000	0.000	0.000
61	K	61	TYR	0	0.030	0.022	67.665	0.000	0.000	0.000	0.000	0.000	0.000
62	K	62	ALA	0	0.003	-0.001	67.546	0.000	0.000	0.000	0.000	0.000	0.000
63	K	63	ARG	1	0.955	0.978	69.572	-0.005	-0.005	0.000	0.000	0.000	0.000
64	K	64	PHE	0	0.005	0.002	72.571	0.000	0.000	0.000	0.000	0.000	0.000
65	K	65	LYS	1	0.926	0.970	71.086	-0.006	-0.006	0.000	0.000	0.000	0.000
66	K	66	PRO	0	0.033	0.015	73.543	0.000	0.000	0.000	0.000	0.000	0.000
67	K	67	VAL	0	0.084	0.046	76.572	0.000	0.000	0.000	0.000	0.000	0.000
68	K	68	ALA	0	-0.011	-0.016	77.579	0.000	0.000	0.000	0.000	0.000	0.000
69	K	69	VAL	0	-0.041	-0.026	78.348	0.000	0.000	0.000	0.000	0.000	0.000
70	K	70	GLU	-1	-0.895	-0.937	80.231	0.005	0.005	0.000	0.000	0.000	0.000
71	K	71	GLN	0	-0.040	-0.017	82.157	0.000	0.000	0.000	0.000	0.000	0.000
72	K	72	LYS	1	0.910	0.947	79.306	-0.004	-0.004	0.000	0.000	0.000	0.000
73	K	73	GLU	-1	-0.833	-0.885	84.390	0.005	0.005	0.000	0.000	0.000	0.000
74	K	74	SER	0	-0.009	-0.008	86.104	0.000	0.000	0.000	0.000	0.000	0.000
75	K	75	LYS	1	0.961	0.977	87.420	-0.003	-0.003	0.000	0.000	0.000	0.000
76	K	76	SER	0	0.035	0.018	88.933	0.000	0.000	0.000	0.000	0.000	0.000
77	K	77	ARG	1	0.874	0.921	86.684	-0.005	-0.005	0.000	0.000	0.000	0.000
78	K	78	ILE	0	0.013	0.007	92.337	0.000	0.000	0.000	0.000	0.000	0.000
79	K	79	CYS	0	-0.046	-0.026	93.305	0.000	0.000	0.000	0.000	0.000	0.000
80	K	80	ALA	0	0.037	0.019	94.649	0.000	0.000	0.000	0.000	0.000	0.000
81	K	81	THR	0	0.002	-0.008	96.465	0.000	0.000	0.000	0.000	0.000	0.000
82	K	82	VAL	0	0.044	0.039	98.041	0.000	0.000	0.000	0.000	0.000	0.000
83	K	83	LYS	1	0.934	0.977	98.803	-0.003	-0.003	0.000	0.000	0.000	0.000
84	K	84	LYS	1	0.923	0.955	100.788	-0.004	-0.004	0.000	0.000	0.000	0.000
85	K	85	THR	0	-0.008	-0.019	102.514	0.000	0.000	0.000	0.000	0.000	0.000
86	K	86	MET	0	0.041	0.020	103.880	0.000	0.000	0.000	0.000	0.000	0.000
87	K	87	ASN	0	-0.018	-0.012	103.367	0.000	0.000	0.000	0.000	0.000	0.000
88	K	88	MET	0	-0.010	-0.009	105.742	0.000	0.000	0.000	0.000	0.000	0.000
89	K	89	ILE	0	0.059	0.040	108.231	0.000	0.000	0.000	0.000	0.000	0.000
90	K	90	GLN	0	0.035	0.017	109.025	0.000	0.000	0.000	0.000	0.000	0.000
91	K	91	LYS	1	0.886	0.940	107.548	-0.003	-0.003	0.000	0.000	0.000	0.000
92	K	92	LEU	0	0.056	0.032	112.813	0.000	0.000	0.000	0.000	0.000	0.000
93	K	93	GLN	0	-0.017	0.019	113.503	0.000	0.000	0.000	0.000	0.000	0.000
94	K	94	LYS	1	0.870	0.931	112.805	-0.002	-0.002	0.000	0.000	0.000	0.000
95	K	95	GLN	0	-0.045	-0.012	117.045	0.000	0.000	0.000	0.000	0.000	0.000
96	K	96	THR	0	-0.066	-0.044	119.124	0.000	0.000	0.000	0.000	0.000	0.000
97	K	97	ASP	-1	-0.876	-0.921	120.059	0.002	0.002	0.000	0.000	0.000	0.000
98	K	98	LEU	0	-0.062	-0.043	118.040	0.000	0.000	0.000	0.000	0.000	0.000
99	K	99	GLU	-1	-0.924	-0.981	116.785	0.001	0.001	0.000	0.000	0.000	0.000
100	K	100	LEU	0	-0.011	0.006	113.160	0.000	0.000	0.000	0.000	0.000	0.000
101	K	101	SER	0	-0.033	0.002	112.534	0.000	0.000	0.000	0.000	0.000	0.000
102	K	102	PRO	0	-0.022	-0.006	107.068	0.000	0.000	0.000	0.000	0.000	0.000
103	K	103	LEU	0	-0.012	-0.010	106.235	0.000	0.000	0.000	0.000	0.000	0.000
104	K	104	THR	0	0.130	0.057	105.061	0.000	0.000	0.000	0.000	0.000	0.000
105	K	105	LYS	1	0.884	0.938	101.835	-0.001	-0.001	0.000	0.000	0.000	0.000
106	K	106	GLU	-1	-0.818	-0.925	101.889	0.002	0.002	0.000	0.000	0.000	0.000
107	K	107	GLU	-1	-0.927	-0.956	103.082	0.002	0.002	0.000	0.000	0.000	0.000
108	K	108	LYS	1	0.897	0.927	99.032	-0.001	-0.001	0.000	0.000	0.000	0.000
109	K	109	THR	0	0.010	0.008	97.453	0.000	0.000	0.000	0.000	0.000	0.000
110	K	110	ALA	0	-0.057	-0.026	98.560	0.000	0.000	0.000	0.000	0.000	0.000
111	K	111	ALA	0	-0.040	-0.015	98.710	0.000	0.000	0.000	0.000	0.000	0.000
112	K	112	GLU	-1	-1.004	-0.979	94.354	0.002	0.002	0.000	0.000	0.000	0.000
113	K	113	GLN	0	-0.011	-0.013	94.904	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:1:MET)