FMO DATABASE

FMODB ID: 82MZY

Calculation Name: 3AJ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AJ1

Chain ID: A

ChEMBL ID:

UniProt ID: P37719

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	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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1408018.340175
FMO2-HF: Nuclear repulsion	1349209.494504
FMO2-HF: Total energy	-58808.84567
FMO2-MP2: Total energy	-58980.135662

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-143.101	-140.31	0.472	-1.312	-1.952	0

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.018 / q_NPA : 0.984

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	A	8	PRO	0	-0.011	-0.008	2.370	0.922	3.133	0.475	-1.113	-1.573	0.001
4	A	9	ASP	-1	-0.781	-0.864	4.211	-30.629	-30.492	-0.001	-0.049	-0.088	0.000
5	A	10	PHE	0	-0.018	-0.020	4.075	1.308	1.417	-0.001	-0.008	-0.100	0.000
6	A	11	THR	0	-0.004	-0.008	8.691	1.282	1.282	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.033	0.018	10.931	1.408	1.408	0.000	0.000	0.000	0.000
8	A	13	PHE	0	-0.018	-0.003	11.323	1.029	1.029	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.042	0.011	11.217	0.875	0.875	0.000	0.000	0.000	0.000
10	A	15	GLN	0	-0.008	-0.007	14.334	0.424	0.424	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.038	-0.018	16.493	0.811	0.811	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.007	0.006	15.687	0.624	0.624	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.035	-0.034	18.266	0.641	0.641	0.000	0.000	0.000	0.000
14	A	19	TRP	0	-0.021	-0.014	19.999	0.795	0.795	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.882	-0.913	21.465	-11.013	-11.013	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.029	-0.024	19.579	0.342	0.342	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.793	-0.893	23.473	-12.322	-12.322	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.960	-0.973	25.720	-9.511	-9.511	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.090	-0.055	25.328	0.413	0.413	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.076	-0.041	26.052	0.276	0.276	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.024	0.031	28.391	0.217	0.217	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.011	-0.024	27.467	-0.253	-0.253	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.958	-0.966	27.732	-9.729	-9.729	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.038	0.009	27.248	-0.282	-0.282	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.734	0.828	23.090	11.978	11.978	0.000	0.000	0.000	0.000
26	A	31	ASN	0	0.041	0.018	23.848	-1.031	-1.031	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.844	-0.912	24.819	-11.807	-11.807	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.018	0.001	21.355	-0.403	-0.403	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.007	-0.013	19.114	-0.720	-0.720	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.810	0.885	20.336	11.153	11.153	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.851	-0.917	21.909	-13.058	-13.058	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.033	-0.014	16.505	-0.572	-0.572	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.019	0.006	17.503	-1.067	-1.067	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.791	0.866	18.257	11.736	11.736	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.009	0.003	18.901	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.045	-0.024	11.800	-0.379	-0.379	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.050	0.024	15.198	-0.870	-0.870	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.114	-0.064	17.480	0.928	0.928	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.867	0.933	13.703	19.404	19.404	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.001	0.007	9.918	-1.319	-1.319	0.000	0.000	0.000	0.000
41	A	46	MET	0	0.013	0.014	13.597	1.050	1.050	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.028	0.026	16.262	-0.459	-0.459	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.031	0.023	17.480	0.712	0.712	0.000	0.000	0.000	0.000
44	A	49	PRO	0	-0.001	0.013	20.343	0.129	0.129	0.000	0.000	0.000	0.000
45	A	50	CYS	0	-0.072	-0.032	21.660	-0.126	-0.126	0.000	0.000	0.000	0.000
46	A	51	GLN	0	-0.003	-0.012	24.372	0.253	0.253	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.051	-0.047	26.215	0.336	0.336	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.072	0.032	24.839	-0.577	-0.577	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.790	-0.860	23.500	-12.842	-12.842	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.832	0.896	21.759	11.659	11.659	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.052	0.024	20.196	-0.781	-0.781	0.000	0.000	0.000	0.000
52	A	57	GLN	0	0.065	0.033	19.082	-0.653	-0.653	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.030	0.000	17.204	-0.980	-0.980	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.889	-0.953	15.627	-19.634	-19.634	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.011	-0.007	14.313	-1.529	-1.529	0.000	0.000	0.000	0.000
56	A	61	ASN	0	-0.030	-0.031	13.559	-2.104	-2.104	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.013	0.004	11.216	-2.257	-2.257	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.023	-0.018	9.532	-3.597	-3.597	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.014	0.007	9.366	-2.783	-2.783	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.004	-0.004	8.189	-3.472	-3.472	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.084	-0.032	4.831	-7.025	-7.025	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.070	-0.042	3.822	-14.642	-14.308	-0.001	-0.142	-0.191	-0.001
63	A	68	GLY	0	-0.025	-0.002	5.730	-0.450	-0.450	0.000	0.000	0.000	0.000
64	A	69	TRP	0	-0.009	-0.022	7.088	4.337	4.337	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.035	0.039	10.620	2.462	2.462	0.000	0.000	0.000	0.000
66	A	71	THR	0	-0.026	-0.020	12.127	-1.489	-1.489	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.018	-0.010	14.918	0.700	0.700	0.000	0.000	0.000	0.000
68	A	73	THR	0	0.006	0.017	18.096	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.053	-0.032	21.060	0.106	0.106	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.842	-0.905	23.929	-10.472	-10.472	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.049	-0.020	27.745	0.017	0.017	0.000	0.000	0.000	0.000
72	A	77	LEU	0	0.015	0.017	30.404	0.198	0.198	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.014	-0.016	33.356	0.140	0.140	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.861	-0.943	36.454	-8.354	-8.354	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.910	-0.924	35.034	-8.611	-8.611	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.075	-0.038	35.701	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	82	SER	0	-0.020	-0.021	31.717	-0.201	-0.201	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.031	-0.010	24.554	0.026	0.026	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.892	0.949	27.419	11.075	11.075	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.037	-0.027	21.448	-0.303	-0.303	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.031	0.016	22.482	0.336	0.336	0.000	0.000	0.000	0.000
82	A	87	HIS	0	0.017	0.029	14.604	0.265	0.265	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.863	-0.919	17.658	-14.639	-14.639	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.052	-0.041	14.435	-1.008	-1.008	0.000	0.000	0.000	0.000
85	A	90	LEU	0	0.028	0.023	13.979	-1.640	-1.640	0.000	0.000	0.000	0.000
86	A	91	PRO	0	-0.008	-0.007	11.256	0.779	0.779	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.061	-0.017	13.556	1.025	1.025	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.014	-0.006	14.121	-1.075	-1.075	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.009	0.006	16.127	0.849	0.849	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.007	-0.019	18.670	-0.170	-0.170	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.066	0.050	20.679	0.571	0.571	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.061	0.013	22.092	-0.535	-0.535	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.823	-0.857	23.967	-11.403	-11.403	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.034	0.010	25.952	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	100	SER	0	0.015	0.007	24.338	-0.376	-0.376	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.004	0.009	20.327	0.082	0.082	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.005	-0.020	19.419	-0.898	-0.898	0.000	0.000	0.000	0.000
98	A	103	TRP	0	-0.066	-0.035	16.311	-0.646	-0.646	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.057	0.018	13.687	0.192	0.192	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.028	0.014	18.166	-0.400	-0.400	0.000	0.000	0.000	0.000
101	A	106	PRO	0	0.017	0.015	20.622	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.019	-0.002	15.769	0.038	0.038	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.011	-0.010	16.225	-0.289	-0.289	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.764	-0.865	18.993	-12.334	-12.334	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.021	0.020	21.765	0.382	0.382	0.000	0.000	0.000	0.000
106	A	111	LEU	0	-0.040	-0.006	14.286	0.135	0.135	0.000	0.000	0.000	0.000
107	A	112	TYR	0	-0.020	-0.047	16.955	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.068	0.032	20.625	0.485	0.485	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.825	0.909	20.309	13.841	13.841	0.000	0.000	0.000	0.000
110	A	115	TRP	0	-0.026	-0.043	13.157	0.455	0.455	0.000	0.000	0.000	0.000
111	A	116	VAL	0	-0.005	-0.008	20.323	0.267	0.267	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.044	-0.043	23.466	0.763	0.763	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.100	-0.028	22.037	0.351	0.351	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.017	0.001	21.635	0.354	0.354	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.011	-0.008	25.902	0.356	0.356	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.024	0.006	29.505	0.137	0.137	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.058	0.045	27.633	0.316	0.316	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.026	-0.030	29.727	0.295	0.295	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.001	0.004	29.083	0.246	0.246	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.816	-0.879	24.702	-12.383	-12.383	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.002	0.003	26.625	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.010	-0.008	29.414	0.100	0.100	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.030	0.002	24.221	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	129	THR	0	-0.011	0.000	27.492	0.059	0.059	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.827	0.873	25.098	12.568	12.568	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.844	-0.917	27.361	-9.760	-9.760	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.003	-0.005	29.805	-0.202	-0.202	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.835	-0.911	31.150	-9.175	-9.175	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.020	-0.010	30.637	0.076	0.076	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.781	-0.888	25.961	-12.653	-12.653	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.960	-0.974	29.324	-9.533	-9.533	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.001	0.010	32.265	0.134	0.134	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.119	-0.078	29.958	0.191	0.191	0.000	0.000	0.000	0.000
134	A	139	ALA	0	-0.064	-0.024	30.615	-0.145	-0.145	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.010	0.012	24.619	-0.273	-0.273	0.000	0.000	0.000	0.000
136	A	141	PRO	0	-0.004	-0.009	22.390	0.005	0.005	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.866	0.929	22.410	12.058	12.058	0.000	0.000	0.000	0.000
138	A	143	GLN	0	-0.014	-0.017	17.496	0.769	0.769	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.045	-0.033	18.780	-1.234	-1.234	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.052	-0.017	20.478	0.456	0.456	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.013	-0.001	22.722	-0.365	-0.365	0.000	0.000	0.000	0.000
142	A	147	MET	0	-0.045	-0.020	20.461	0.076	0.076	0.000	0.000	0.000	0.000
143	A	148	TYR	0	-0.004	-0.007	25.935	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	MET	0	-0.019	0.001	25.181	-0.239	-0.239	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.908	0.957	28.919	8.935	8.935	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.028	-0.021	29.806	-0.273	-0.273	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.833	0.912	32.135	9.861	9.861	0.000	0.000	0.000	0.000
148	A	153	SER	0	0.016	-0.003	33.786	0.215	0.215	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.068	0.022	32.854	-0.315	-0.315	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.049	0.049	28.968	0.164	0.164	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.021	-0.023	29.187	-0.316	-0.316	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)