FMO DATABASE

FMODB ID: 436LN

Calculation Name: 2AAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EV83

Base Structure: X-ray

Registration Date: 2023-03-13

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1023534.134863
FMO2-HF: Nuclear repulsion	974173.989195
FMO2-HF: Total energy	-49360.145668
FMO2-MP2: Total energy	-49503.956809

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-14.789	-4.106	5.576	-6.818	-9.437	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.021

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	3	LEU	0	-0.035	-0.004	3.520	-0.451	2.026	0.014	-1.219	-1.272	0.006
4	A	4	LYS	1	0.963	0.975	5.801	0.940	0.940	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.014	-0.007	8.784	0.164	0.164	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.788	-0.847	11.997	-0.409	-0.409	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.015	-0.019	15.375	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.025	0.019	18.150	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.053	-0.036	22.003	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.006	-0.007	24.093	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.795	0.915	19.424	0.266	0.266	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.023	0.001	23.446	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.827	-0.941	21.077	-0.362	-0.362	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.029	-0.015	20.084	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.039	0.029	20.146	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.018	0.017	16.399	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.869	0.918	15.888	0.423	0.423	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.035	0.015	15.436	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.028	0.024	13.309	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.040	-0.012	10.883	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.787	-0.869	10.765	-0.746	-0.746	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.022	0.017	12.015	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.001	-0.012	9.238	0.049	0.049	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.058	-0.041	6.072	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.023	0.016	8.067	0.056	0.056	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.006	0.014	10.073	0.101	0.101	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.029	-0.011	3.468	0.158	0.708	0.319	-0.207	-0.662	-0.002
28	A	28	VAL	0	-0.015	-0.015	6.663	0.324	0.324	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.906	-0.951	7.956	0.251	0.251	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.086	-0.032	8.495	0.099	0.099	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.087	-0.073	3.632	-0.075	0.217	0.011	-0.062	-0.240	0.000
32	A	32	GLY	0	-0.003	0.023	7.531	0.271	0.271	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.039	-0.007	4.489	0.221	0.338	-0.001	-0.008	-0.108	0.000
34	A	34	PRO	0	0.022	-0.004	6.814	-0.252	-0.252	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.046	0.021	7.425	-0.295	-0.295	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.028	-0.022	8.969	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.884	-0.929	2.977	-4.407	-2.525	0.289	-1.050	-1.121	-0.010
38	A	38	ARG	1	0.782	0.866	4.073	-0.246	-0.123	-0.001	-0.049	-0.073	0.000
39	A	39	TYR	0	0.004	0.006	3.172	0.889	1.558	0.020	-0.197	-0.491	0.001
40	A	40	GLN	0	0.021	0.004	5.917	-0.322	-0.322	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.005	0.001	8.646	0.198	0.198	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.024	-0.016	11.635	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.021	-0.017	14.443	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.009	-0.007	17.142	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.018	-0.014	17.580	0.036	0.036	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.854	0.891	22.467	0.167	0.167	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.015	-0.008	25.453	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.042	-0.020	27.094	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.838	-0.903	23.508	-0.169	-0.169	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.009	0.027	19.047	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.005	0.003	22.551	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.021	-0.014	18.491	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.913	-0.951	22.131	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.809	-0.924	22.545	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.068	-0.034	22.574	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.017	0.008	25.093	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.077	-0.033	22.634	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.029	0.001	26.244	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.003	0.006	21.661	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.001	-0.011	25.429	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.750	0.874	20.251	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.017	-0.047	23.955	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.007	-0.004	23.831	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.033	-0.018	21.984	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.009	0.025	18.763	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.047	-0.032	13.706	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.010	13.631	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.036	-0.022	7.037	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.003	-0.003	8.608	0.162	0.162	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.006	-0.010	2.871	-0.601	-0.301	0.121	-0.094	-0.327	0.000
71	A	71	ILE	0	-0.003	-0.001	4.179	0.141	0.386	-0.001	-0.056	-0.187	0.000
72	A	72	SER	0	0.003	-0.030	2.491	-1.434	0.534	2.597	-2.201	-2.364	-0.021
73	A	73	ARG	1	0.888	0.955	3.720	-4.201	-4.092	0.008	0.026	-0.143	0.000
74	A	74	PRO	0	0.021	0.019	5.763	0.138	0.138	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.904	0.971	2.243	-6.487	-5.773	0.491	-0.427	-0.779	0.001
76	A	76	SER	0	0.016	0.007	8.724	-0.211	-0.211	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.890	-0.957	11.528	0.435	0.435	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.007	-0.022	13.897	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.042	0.027	9.175	0.027	0.027	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.839	0.919	8.915	-1.069	-1.069	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.016	0.007	10.642	-0.103	-0.103	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.059	-0.018	12.422	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.068	0.025	7.345	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.038	0.019	9.639	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.947	0.974	12.643	-0.204	-0.204	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.019	0.006	12.101	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.039	-0.009	9.916	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.000	-0.017	12.632	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.012	0.013	16.173	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.018	-0.017	14.026	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.005	-0.002	13.473	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.910	-0.943	16.897	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.888	0.950	16.720	0.073	0.073	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.916	-0.974	17.316	-0.185	-0.185	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.130	-0.059	17.888	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.010	0.019	20.327	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.089	-0.047	17.708	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.069	0.033	20.632	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.040	0.004	19.215	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.858	-0.912	19.631	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.791	-0.866	20.259	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.036	-0.011	14.096	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.015	0.003	15.009	0.043	0.043	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	0.002	9.119	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.002	0.017	10.513	0.065	0.065	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.047	-0.031	5.490	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.001	-0.004	7.172	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.824	-0.910	6.830	1.564	1.564	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.003	0.002	6.118	0.227	0.227	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.027	-0.051	8.740	0.237	0.237	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.804	-0.915	8.978	1.525	1.525	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.025	-0.020	10.432	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.878	-0.902	8.883	0.480	0.480	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.060	-0.029	2.468	-1.150	-0.098	1.707	-1.240	-1.518	-0.010
115	A	115	SER	0	-0.070	-0.060	8.194	0.050	0.050	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.027	-0.023	3.580	-0.346	-0.161	0.002	-0.034	-0.152	0.000
117	A	117	GLY	0	0.020	0.007	8.873	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.878	0.927	12.578	0.315	0.315	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.049	0.042	14.781	0.037	0.037	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.839	0.934	13.698	0.097	0.097	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.093	0.062	11.854	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.778	-0.903	9.630	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.040	-0.014	5.172	0.095	0.095	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.010	0.005	11.057	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.104	-0.065	14.498	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.022	0.023	14.279	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.900	-0.936	13.080	0.046	0.046	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.029	-0.005	7.292	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.044	0.030	10.350	0.328	0.328	0.000	0.000	0.000	0.000

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