FMO DATABASE

FMODB ID: 14KGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1404762.051179
FMO2-HF: Nuclear repulsion	1345954.332714
FMO2-HF: Total energy	-58807.718465
FMO2-MP2: Total energy	-58979.079779

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.
-133.01	-130.391	0.124	-1.108	-1.634	0.001

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 : 1.011 / q_NPA : 0.979

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	-0.022	-0.018	2.694	-0.284	2.156	0.126	-1.074	-1.492	0.001
4	A	9	ASP	-1	-0.835	-0.919	4.374	-30.195	-30.093	-0.001	-0.032	-0.069	0.000
5	A	10	PHE	0	-0.006	-0.015	5.060	2.041	2.041	0.000	0.000	0.000	0.000
6	A	11	THR	0	0.035	0.038	9.141	1.590	1.590	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.035	0.012	11.427	1.301	1.301	0.000	0.000	0.000	0.000
8	A	13	PHE	0	0.000	-0.001	11.959	0.975	0.975	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.043	0.011	11.345	0.898	0.898	0.000	0.000	0.000	0.000
10	A	15	GLN	0	-0.019	-0.002	14.732	0.364	0.364	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.055	-0.017	17.214	0.934	0.934	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.014	0.009	15.600	0.504	0.504	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.057	-0.045	18.459	0.730	0.730	0.000	0.000	0.000	0.000
14	A	19	TRP	0	-0.016	-0.012	20.324	0.727	0.727	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.853	-0.912	22.054	-10.524	-10.524	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.039	-0.032	20.001	0.321	0.321	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.810	-0.925	23.778	-11.745	-11.745	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.974	-0.987	26.106	-9.320	-9.320	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.092	-0.030	26.440	0.439	0.439	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.072	-0.037	26.446	0.289	0.289	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.015	0.025	29.082	0.218	0.218	0.000	0.000	0.000	0.000
22	A	27	ILE	0	0.006	-0.020	28.073	-0.246	-0.246	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.968	-0.972	28.173	-9.467	-9.467	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.049	0.018	27.363	-0.250	-0.250	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.776	0.890	23.358	11.602	11.602	0.000	0.000	0.000	0.000
26	A	31	ASN	0	0.011	-0.017	24.220	-0.937	-0.937	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.880	-0.930	25.337	-11.138	-11.138	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.016	-0.006	21.312	-0.322	-0.322	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.000	-0.017	19.289	-0.628	-0.628	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.836	0.919	21.031	10.692	10.692	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.855	-0.914	23.051	-12.503	-12.503	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.029	-0.017	16.795	-0.495	-0.495	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.024	0.009	18.622	-0.942	-0.942	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.821	0.902	19.361	11.409	11.409	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.005	0.005	19.726	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.060	-0.034	13.244	-0.406	-0.406	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.056	0.020	16.250	-0.726	-0.726	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.113	-0.054	18.549	0.521	0.521	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.890	0.944	14.232	19.061	19.061	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.007	0.008	11.185	-0.947	-0.947	0.000	0.000	0.000	0.000
41	A	46	MET	0	-0.012	0.001	14.671	0.995	0.995	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.036	0.033	16.900	-0.567	-0.567	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.024	0.018	18.249	0.577	0.577	0.000	0.000	0.000	0.000
44	A	49	PRO	0	-0.007	-0.006	21.032	0.092	0.092	0.000	0.000	0.000	0.000
45	A	50	CYS	0	-0.060	-0.029	22.422	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	51	GLN	0	-0.011	-0.014	25.113	0.363	0.363	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.023	-0.018	27.038	0.171	0.171	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.079	0.030	25.832	-0.476	-0.476	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.931	-0.955	24.425	-12.992	-12.992	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.950	0.958	22.862	11.808	11.808	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.025	0.021	20.937	-0.696	-0.696	0.000	0.000	0.000	0.000
52	A	57	GLN	0	0.059	0.044	20.005	-0.500	-0.500	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.034	-0.020	17.705	-0.983	-0.983	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.917	-0.964	16.483	-18.745	-18.745	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.025	-0.013	15.410	-1.303	-1.303	0.000	0.000	0.000	0.000
56	A	61	ASN	0	0.006	0.000	14.532	-1.996	-1.996	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.008	0.015	11.927	-1.981	-1.981	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.012	-0.015	10.345	-3.140	-3.140	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.009	-0.001	10.233	-2.698	-2.698	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.010	0.002	8.923	-2.598	-2.598	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.069	-0.027	5.493	-6.143	-6.143	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.062	-0.034	4.880	-9.812	-9.735	-0.001	-0.002	-0.073	0.000
63	A	68	GLY	0	-0.033	0.000	6.947	-0.439	-0.439	0.000	0.000	0.000	0.000
64	A	69	TRP	0	-0.018	-0.033	7.702	3.307	3.307	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.022	0.024	11.255	2.001	2.001	0.000	0.000	0.000	0.000
66	A	71	THR	0	-0.030	-0.012	13.254	-1.206	-1.206	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.011	-0.002	15.966	0.715	0.715	0.000	0.000	0.000	0.000
68	A	73	THR	0	-0.019	-0.010	19.136	0.009	0.009	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.045	-0.039	22.114	0.149	0.149	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.836	-0.900	24.785	-10.344	-10.344	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.035	-0.009	28.549	0.063	0.063	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.009	-0.001	31.215	0.133	0.133	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.083	-0.049	34.069	0.192	0.192	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.837	-0.940	37.001	-8.458	-8.458	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.905	-0.918	36.225	-8.432	-8.432	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.115	-0.059	36.626	0.122	0.122	0.000	0.000	0.000	0.000
77	A	82	SER	0	-0.003	0.001	33.165	-0.235	-0.235	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.002	-0.011	25.789	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.882	0.932	28.175	10.898	10.898	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.029	-0.022	22.431	-0.332	-0.332	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.032	0.024	23.080	0.226	0.226	0.000	0.000	0.000	0.000
82	A	87	HIS	0	0.020	0.014	15.349	0.180	0.180	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.907	-0.960	18.461	-14.582	-14.582	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.070	-0.045	14.438	-0.768	-0.768	0.000	0.000	0.000	0.000
85	A	90	LEU	0	0.023	0.025	14.377	-1.361	-1.361	0.000	0.000	0.000	0.000
86	A	91	PRO	0	0.005	0.006	11.693	0.589	0.589	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.069	-0.034	13.967	1.154	1.154	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.001	-0.002	14.478	-1.073	-1.073	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.003	0.006	16.140	0.749	0.749	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.001	-0.024	18.897	-0.177	-0.177	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.076	0.051	21.552	0.478	0.478	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.050	0.008	22.477	-0.560	-0.560	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.882	-0.881	24.298	-11.091	-11.091	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.080	0.015	25.785	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	100	SER	0	0.010	0.002	24.712	-0.361	-0.361	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.005	0.001	20.525	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.026	-0.035	19.599	-0.892	-0.892	0.000	0.000	0.000	0.000
98	A	103	TRP	0	0.012	0.008	17.114	-0.398	-0.398	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.030	-0.001	14.061	0.196	0.196	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.009	0.001	18.485	-0.383	-0.383	0.000	0.000	0.000	0.000
101	A	106	PRO	0	0.036	0.020	21.144	-0.064	-0.064	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.018	0.000	16.649	0.111	0.111	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.020	-0.005	16.443	-0.241	-0.241	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.844	-0.906	19.871	-12.014	-12.014	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.005	0.006	22.603	0.384	0.384	0.000	0.000	0.000	0.000
106	A	111	LEU	0	-0.033	-0.011	15.347	0.002	0.002	0.000	0.000	0.000	0.000
107	A	112	TYR	0	-0.003	-0.034	18.170	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.059	0.038	21.752	0.492	0.492	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.832	0.912	21.240	13.408	13.408	0.000	0.000	0.000	0.000
110	A	115	TRP	0	-0.030	-0.049	14.237	0.416	0.416	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.019	0.010	21.273	0.218	0.218	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.034	-0.022	24.397	0.610	0.610	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.096	-0.036	23.367	0.334	0.334	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.002	0.011	22.760	0.207	0.207	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.010	-0.009	26.682	0.326	0.326	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.060	0.011	30.353	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.052	0.050	29.005	0.152	0.152	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.054	-0.047	31.092	0.277	0.277	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.027	0.022	30.006	0.237	0.237	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.864	-0.909	25.797	-12.033	-12.033	0.000	0.000	0.000	0.000
121	A	126	TYR	0	0.017	0.005	27.699	-0.164	-0.164	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.010	-0.003	30.457	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.023	0.002	25.455	0.040	0.040	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.017	0.016	28.349	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.872	0.928	25.312	12.108	12.108	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.864	-0.951	28.306	-9.494	-9.494	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.049	-0.020	29.603	-0.283	-0.283	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.807	-0.919	31.587	-9.177	-9.177	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.025	0.000	30.788	0.029	0.029	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.912	-0.979	26.425	-12.183	-12.183	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.951	-0.972	29.640	-9.449	-9.449	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.012	0.006	32.736	0.301	0.301	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.068	-0.055	29.997	0.227	0.227	0.000	0.000	0.000	0.000
134	A	139	ALA	0	-0.041	0.005	31.124	0.005	0.005	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.016	0.008	25.356	-0.247	-0.247	0.000	0.000	0.000	0.000
136	A	141	PRO	0	-0.018	-0.017	22.719	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.899	0.951	22.525	12.027	12.027	0.000	0.000	0.000	0.000
138	A	143	GLN	0	0.005	-0.007	17.791	0.809	0.809	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.022	-0.001	19.431	-0.861	-0.861	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.022	-0.004	20.562	0.439	0.439	0.000	0.000	0.000	0.000
141	A	146	ILE	0	0.016	0.009	22.881	-0.321	-0.321	0.000	0.000	0.000	0.000
142	A	147	MET	0	-0.045	-0.020	21.455	0.143	0.143	0.000	0.000	0.000	0.000
143	A	148	TYR	0	0.020	0.024	26.926	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	149	MET	0	-0.023	0.003	26.539	-0.180	-0.180	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.975	0.992	30.160	8.759	8.759	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.033	-0.028	30.265	-0.274	-0.274	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.813	0.910	33.057	9.419	9.419	0.000	0.000	0.000	0.000
148	A	153	SER	0	0.041	0.013	34.828	0.190	0.190	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.058	0.017	33.480	-0.263	-0.263	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.034	0.038	29.607	0.163	0.163	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.005	-0.005	30.088	-0.298	-0.298	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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