FMO DATABASE

FMODB ID: 53YNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1026088.89558
FMO2-HF: Nuclear repulsion	976728.42425
FMO2-HF: Total energy	-49360.471331
FMO2-MP2: Total energy	-49504.218016

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.
-21.773	-10.247	7.298	-7.894	-10.931	-0.038

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 : 0.016 / q_NPA : 0.010

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	-0.022	-0.008	3.628	-0.281	2.011	0.008	-1.125	-1.174	0.004
4	A	4	LYS	1	0.909	0.941	5.621	0.924	0.924	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.020	0.011	8.752	0.147	0.147	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.784	-0.852	11.868	-0.375	-0.375	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.005	-0.009	15.277	0.040	0.040	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.015	0.004	18.295	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.062	-0.034	22.023	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.008	-0.010	24.104	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.810	0.917	19.484	0.219	0.219	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.021	-0.012	23.354	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.843	-0.939	20.789	-0.333	-0.333	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.029	-0.010	19.979	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.054	0.042	20.231	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.017	0.015	16.338	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.865	0.914	15.773	0.423	0.423	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.019	0.003	15.431	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.028	0.023	13.071	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.028	-0.012	10.994	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.785	-0.866	10.721	-0.742	-0.742	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.002	0.012	11.918	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.014	-0.009	9.478	0.056	0.056	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.055	-0.034	6.252	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.008	0.007	7.887	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.033	0.019	9.993	0.092	0.092	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.042	-0.011	3.314	0.144	0.652	0.671	-0.296	-0.883	-0.002
28	A	28	VAL	0	-0.020	-0.018	6.427	0.372	0.372	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.912	-0.955	7.726	0.245	0.245	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.064	-0.025	8.530	0.104	0.104	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.069	-0.062	3.036	-0.301	0.227	0.108	-0.144	-0.491	0.000
32	A	32	GLY	0	-0.013	0.012	7.026	0.369	0.369	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.043	-0.012	4.216	0.221	0.351	-0.001	-0.013	-0.116	0.000
34	A	34	PRO	0	0.025	0.002	6.859	-0.187	-0.187	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.046	0.023	7.519	-0.338	-0.338	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.024	-0.017	9.039	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.873	-0.931	2.717	-7.535	-5.169	0.530	-1.430	-1.467	-0.016
38	A	38	ARG	1	0.772	0.860	4.219	-0.219	-0.163	-0.001	-0.031	-0.023	0.000
39	A	39	TYR	0	0.020	0.019	3.718	1.288	1.676	0.000	-0.078	-0.310	0.000
40	A	40	GLN	0	0.019	0.010	6.136	-0.262	-0.262	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.034	-0.009	8.674	0.224	0.224	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	-0.001	11.240	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.028	-0.030	14.060	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.007	-0.004	16.884	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.008	-0.008	17.353	0.030	0.030	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.851	0.883	22.407	0.151	0.151	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.008	-0.020	25.403	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.017	0.006	27.225	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.827	-0.888	23.507	-0.152	-0.152	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.023	0.006	19.153	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.004	0.005	22.332	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.029	-0.017	18.300	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.897	-0.941	21.823	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.807	-0.909	22.138	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.067	-0.036	22.459	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.009	0.003	24.959	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.084	-0.035	22.873	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.017	-0.004	25.856	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.035	-0.003	21.396	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.001	-0.009	25.328	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.770	0.869	19.754	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.034	-0.046	23.639	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.009	-0.017	23.773	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.014	-0.004	22.286	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.011	0.031	18.675	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.041	-0.040	13.647	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.022	13.275	0.040	0.040	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.023	-0.012	6.878	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.009	0.007	8.777	0.172	0.172	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.018	-0.018	2.812	-0.610	-0.293	0.145	-0.101	-0.361	0.000
71	A	71	ILE	0	0.017	0.006	3.976	0.122	0.341	-0.001	-0.050	-0.169	0.000
72	A	72	SER	0	-0.011	-0.043	2.310	-1.855	0.668	3.256	-2.945	-2.834	-0.024
73	A	73	ARG	1	0.904	0.962	3.319	-4.099	-4.168	0.019	0.271	-0.222	0.000
74	A	74	PRO	0	0.002	0.019	5.296	0.789	0.789	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.902	0.968	2.069	-11.431	-10.342	1.683	-1.117	-1.656	0.006
76	A	76	SER	0	0.011	-0.002	8.068	-0.303	-0.303	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.892	-0.953	10.888	0.550	0.550	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.000	-0.009	13.204	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.031	0.024	8.700	0.040	0.040	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.826	0.905	8.455	-1.364	-1.364	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.009	-0.002	10.162	-0.119	-0.119	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.063	-0.017	11.830	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.060	0.026	7.233	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.024	0.009	9.273	-0.108	-0.108	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.938	0.983	12.469	-0.279	-0.279	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.009	0.001	12.165	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.009	0.005	9.835	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.018	-0.025	12.503	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.048	0.025	16.081	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.035	-0.020	13.961	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.023	-0.021	13.276	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.897	-0.938	16.758	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.819	0.911	16.336	0.054	0.054	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.846	-0.924	17.553	-0.149	-0.149	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.125	-0.071	18.110	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.010	0.017	20.226	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.083	-0.041	17.743	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.036	0.000	20.333	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.045	0.001	18.842	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.822	-0.883	19.313	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.760	-0.854	20.043	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.059	-0.016	13.920	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.008	-0.002	14.996	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.015	9.133	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.010	0.015	10.305	0.047	0.047	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.034	-0.025	5.586	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.007	0.008	7.392	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.796	-0.895	6.861	2.063	2.063	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.014	0.001	6.121	0.227	0.227	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.016	-0.044	8.457	0.353	0.353	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.821	-0.932	8.984	1.445	1.445	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.005	-0.006	10.078	-0.159	-0.159	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.893	-0.901	9.017	0.433	0.433	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.066	-0.042	2.578	-1.307	-0.289	0.883	-0.820	-1.081	-0.006
115	A	115	SER	0	-0.053	-0.042	8.421	0.082	0.082	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.033	-0.012	3.951	-0.250	-0.152	-0.001	-0.013	-0.084	0.000
117	A	117	GLY	0	0.003	-0.006	9.495	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.865	0.917	13.290	0.388	0.388	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.044	0.036	15.449	0.043	0.043	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.825	0.917	13.749	0.217	0.217	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.114	0.068	11.695	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.767	-0.892	9.343	-0.348	-0.348	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.043	-0.024	4.645	0.132	0.195	-0.001	-0.002	-0.060	0.000
124	A	124	LEU	0	-0.023	-0.007	10.736	0.042	0.042	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.088	-0.071	14.164	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.016	0.018	14.224	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.882	-0.896	12.757	-0.104	-0.104	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.016	-0.002	7.005	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.027	0.027	10.194	0.396	0.396	0.000	0.000	0.000	0.000

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