FMO DATABASE

FMODB ID: LZNM9

Calculation Name: 5N9J-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: G

ChEMBL ID:

UniProt ID: P87310

Base Structure: X-ray

Registration Date: 2023-06-21

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1018169.294463
FMO2-HF: Nuclear repulsion	948921.396856
FMO2-HF: Total energy	-69247.897607
FMO2-MP2: Total energy	-69447.216999

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(G:2:GLU)

Summations of interaction energy for fragment #1(G:2:GLU)

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.
-129.979	-126.129	14.604	-9.088	-9.365	0.105

Interaction energy analysis for fragmet #1(G:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.826 / q_NPA : -0.909

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	G	4	GLN	0	0.000	-0.014	3.786	-5.663	-4.103	-0.005	-0.590	-0.965	0.003
4	G	5	ARG	1	0.903	0.962	1.776	-117.084	-115.555	14.370	-8.239	-7.659	0.102
5	G	6	ALA	0	0.004	0.005	4.217	-5.232	-4.903	-0.001	-0.118	-0.210	0.000
6	G	7	ILE	0	0.027	0.013	5.939	-3.991	-3.991	0.000	0.000	0.000	0.000
7	G	8	ASP	-1	-0.812	-0.905	7.764	27.577	27.577	0.000	0.000	0.000	0.000
8	G	9	SER	0	-0.092	-0.057	8.330	-2.689	-2.689	0.000	0.000	0.000	0.000
9	G	10	ILE	0	-0.054	-0.031	10.075	-2.347	-2.347	0.000	0.000	0.000	0.000
10	G	11	GLU	-1	-0.853	-0.915	12.203	16.174	16.174	0.000	0.000	0.000	0.000
11	G	12	GLU	-1	-0.899	-0.943	13.028	18.036	18.036	0.000	0.000	0.000	0.000
12	G	13	CYS	0	-0.067	-0.033	14.219	-0.827	-0.827	0.000	0.000	0.000	0.000
13	G	14	LEU	0	0.033	0.025	16.117	-1.495	-1.495	0.000	0.000	0.000	0.000
14	G	15	ASN	0	-0.037	-0.040	17.331	-0.606	-0.606	0.000	0.000	0.000	0.000
15	G	16	LYS	1	0.876	0.936	18.150	-18.093	-18.093	0.000	0.000	0.000	0.000
16	G	17	GLN	0	-0.026	-0.025	20.252	-1.340	-1.340	0.000	0.000	0.000	0.000
17	G	18	LEU	0	-0.008	0.009	22.179	-0.723	-0.723	0.000	0.000	0.000	0.000
18	G	19	ARG	1	0.862	0.914	23.386	-12.129	-12.129	0.000	0.000	0.000	0.000
19	G	20	LEU	0	-0.011	-0.022	23.008	-0.467	-0.467	0.000	0.000	0.000	0.000
20	G	21	SER	0	-0.014	-0.008	26.170	-0.500	-0.500	0.000	0.000	0.000	0.000
21	G	22	SER	0	-0.099	-0.055	27.873	-0.490	-0.490	0.000	0.000	0.000	0.000
22	G	23	GLU	-1	-0.908	-0.909	28.415	10.297	10.297	0.000	0.000	0.000	0.000
23	G	24	LYS	1	0.867	0.920	30.356	-10.126	-10.126	0.000	0.000	0.000	0.000
24	G	25	VAL	0	0.013	0.018	30.216	0.370	0.370	0.000	0.000	0.000	0.000
25	G	26	ASP	-1	-0.840	-0.923	29.215	9.910	9.910	0.000	0.000	0.000	0.000
26	G	27	GLN	0	-0.005	-0.004	28.420	0.190	0.190	0.000	0.000	0.000	0.000
27	G	28	TYR	0	0.006	0.002	23.062	0.269	0.269	0.000	0.000	0.000	0.000
28	G	29	VAL	0	0.074	0.027	23.731	0.487	0.487	0.000	0.000	0.000	0.000
29	G	30	LEU	0	0.035	0.035	23.070	0.733	0.733	0.000	0.000	0.000	0.000
30	G	31	ILE	0	0.003	-0.012	22.686	0.556	0.556	0.000	0.000	0.000	0.000
31	G	32	GLU	-1	-0.878	-0.941	19.219	17.196	17.196	0.000	0.000	0.000	0.000
32	G	33	ASN	0	0.030	0.016	18.273	1.762	1.762	0.000	0.000	0.000	0.000
33	G	34	TRP	0	0.019	0.015	17.783	1.284	1.284	0.000	0.000	0.000	0.000
34	G	35	THR	0	-0.005	-0.005	17.673	0.570	0.570	0.000	0.000	0.000	0.000
35	G	36	SER	0	-0.060	-0.028	14.725	1.334	1.334	0.000	0.000	0.000	0.000
36	G	37	LEU	0	0.021	0.012	13.437	1.786	1.786	0.000	0.000	0.000	0.000
37	G	38	VAL	0	0.004	-0.005	13.498	0.920	0.920	0.000	0.000	0.000	0.000
38	G	39	GLY	0	-0.012	-0.002	13.079	0.397	0.397	0.000	0.000	0.000	0.000
39	G	40	HIS	1	0.924	0.954	9.207	-25.554	-25.554	0.000	0.000	0.000	0.000
40	G	41	LEU	0	0.065	0.035	9.126	1.818	1.818	0.000	0.000	0.000	0.000
41	G	42	LYS	1	0.967	0.994	11.333	-18.134	-18.134	0.000	0.000	0.000	0.000
42	G	43	THR	0	-0.010	-0.006	6.663	-0.130	-0.130	0.000	0.000	0.000	0.000
43	G	44	LEU	0	0.004	0.010	7.022	1.426	1.426	0.000	0.000	0.000	0.000
44	G	45	HIS	0	0.028	0.014	8.011	-0.822	-0.822	0.000	0.000	0.000	0.000
45	G	46	SER	0	-0.049	-0.044	9.633	-1.043	-1.043	0.000	0.000	0.000	0.000
46	G	47	LEU	0	-0.007	0.011	2.699	-0.841	-0.409	0.240	-0.141	-0.531	0.000
47	G	48	ILE	0	0.014	0.004	7.338	-0.571	-0.571	0.000	0.000	0.000	0.000
48	G	49	SER	0	-0.023	-0.002	9.511	-1.385	-1.385	0.000	0.000	0.000	0.000
49	G	50	ASN	0	-0.014	-0.008	8.840	-0.251	-0.251	0.000	0.000	0.000	0.000
50	G	51	TYR	0	0.036	0.025	8.575	-1.675	-1.675	0.000	0.000	0.000	0.000
51	G	52	THR	0	-0.032	-0.038	10.438	-1.350	-1.350	0.000	0.000	0.000	0.000
52	G	53	ASN	0	0.019	0.024	13.687	-1.544	-1.544	0.000	0.000	0.000	0.000
53	G	54	GLY	0	0.014	0.008	13.321	-0.743	-0.743	0.000	0.000	0.000	0.000
54	G	55	ARG	1	0.909	0.947	13.780	-17.201	-17.201	0.000	0.000	0.000	0.000
55	G	56	GLU	-1	-0.943	-0.971	15.420	12.686	12.686	0.000	0.000	0.000	0.000
56	G	57	LEU	0	0.030	0.023	17.587	-0.655	-0.655	0.000	0.000	0.000	0.000
57	G	58	GLN	0	0.000	-0.007	16.921	-0.423	-0.423	0.000	0.000	0.000	0.000
58	G	59	ASN	0	-0.038	-0.024	18.860	-0.764	-0.764	0.000	0.000	0.000	0.000
59	G	60	GLU	-1	-0.831	-0.913	21.339	10.411	10.411	0.000	0.000	0.000	0.000
60	G	61	ILE	0	-0.014	-0.008	19.652	-0.387	-0.387	0.000	0.000	0.000	0.000
61	G	62	SER	0	-0.104	-0.049	22.771	-0.531	-0.531	0.000	0.000	0.000	0.000
62	G	63	SER	0	-0.021	-0.012	24.442	-0.554	-0.554	0.000	0.000	0.000	0.000
63	G	64	LEU	0	0.029	0.012	26.243	-0.412	-0.412	0.000	0.000	0.000	0.000
64	G	65	LEU	0	-0.016	0.000	25.162	-0.293	-0.293	0.000	0.000	0.000	0.000
65	G	66	LYS	1	0.900	0.936	28.088	-10.041	-10.041	0.000	0.000	0.000	0.000
66	G	67	GLN	0	0.005	0.010	30.403	-0.415	-0.415	0.000	0.000	0.000	0.000
67	G	68	ASP	-1	-0.904	-0.948	31.033	9.015	9.015	0.000	0.000	0.000	0.000
68	G	69	LYS	1	0.937	0.958	29.060	-10.011	-10.011	0.000	0.000	0.000	0.000
69	G	70	GLU	-1	-0.875	-0.914	33.703	7.464	7.464	0.000	0.000	0.000	0.000
70	G	71	LEU	0	-0.007	-0.009	35.559	-0.254	-0.254	0.000	0.000	0.000	0.000
71	G	72	ASP	-1	-0.885	-0.943	35.391	8.153	8.153	0.000	0.000	0.000	0.000
72	G	73	LEU	0	-0.072	-0.055	36.896	-0.217	-0.217	0.000	0.000	0.000	0.000
73	G	74	GLN	0	-0.043	-0.020	39.860	-0.293	-0.293	0.000	0.000	0.000	0.000
74	G	75	ILE	0	-0.027	-0.009	40.505	-0.222	-0.222	0.000	0.000	0.000	0.000
75	G	76	GLN	0	-0.019	-0.013	40.438	-0.295	-0.295	0.000	0.000	0.000	0.000
76	G	77	ASP	-1	-0.849	-0.915	43.543	6.594	6.594	0.000	0.000	0.000	0.000
77	G	78	CYS	0	-0.051	-0.012	45.990	-0.165	-0.165	0.000	0.000	0.000	0.000
78	G	79	MET	0	0.025	0.005	46.755	-0.183	-0.183	0.000	0.000	0.000	0.000
79	G	80	ARG	1	0.858	0.918	44.896	-6.752	-6.752	0.000	0.000	0.000	0.000
80	G	81	GLU	-1	-0.924	-0.948	49.221	5.827	5.827	0.000	0.000	0.000	0.000
81	G	82	MET	0	-0.031	-0.021	51.656	-0.121	-0.121	0.000	0.000	0.000	0.000
82	G	83	THR	0	-0.066	-0.041	50.950	-0.106	-0.106	0.000	0.000	0.000	0.000
83	G	84	SER	0	-0.061	-0.032	52.583	-0.067	-0.067	0.000	0.000	0.000	0.000
84	G	85	ILE	0	-0.055	-0.018	55.035	-0.124	-0.124	0.000	0.000	0.000	0.000
85	G	86	TYR	0	-0.086	-0.041	57.146	-0.165	-0.165	0.000	0.000	0.000	0.000
86	G	87	ASP	-1	-0.843	-0.923	57.559	5.310	5.310	0.000	0.000	0.000	0.000
87	G	88	THR	0	-0.051	-0.004	56.110	-0.065	-0.065	0.000	0.000	0.000	0.000
88	G	89	HIS	0	-0.057	-0.032	59.285	-0.084	-0.084	0.000	0.000	0.000	0.000
89	G	90	LEU	0	0.014	0.007	60.123	-0.010	-0.010	0.000	0.000	0.000	0.000
90	G	91	PRO	0	0.003	0.002	63.263	-0.075	-0.075	0.000	0.000	0.000	0.000
91	G	92	LYS	1	0.974	0.976	66.805	-4.425	-4.425	0.000	0.000	0.000	0.000
92	G	93	THR	0	0.046	0.017	68.169	-0.027	-0.027	0.000	0.000	0.000	0.000
93	G	94	VAL	0	0.029	0.012	70.448	-0.072	-0.072	0.000	0.000	0.000	0.000
94	G	95	SER	0	0.021	0.011	73.446	-0.038	-0.038	0.000	0.000	0.000	0.000
95	G	96	GLY	0	0.036	0.013	76.164	-0.034	-0.034	0.000	0.000	0.000	0.000
96	G	97	ARG	1	1.008	0.987	79.039	-3.783	-3.783	0.000	0.000	0.000	0.000
97	G	98	LYS	1	0.868	0.972	74.791	-4.269	-4.269	0.000	0.000	0.000	0.000
98	G	99	ARG	1	0.903	0.928	77.097	-4.007	-4.007	0.000	0.000	0.000	0.000
99	G	100	GLN	0	0.033	0.020	82.831	-0.041	-0.041	0.000	0.000	0.000	0.000
100	G	101	LYS	1	0.970	0.994	86.203	-3.602	-3.602	0.000	0.000	0.000	0.000
101	G	102	VAL	0	0.037	0.017	87.503	-0.018	-0.018	0.000	0.000	0.000	0.000
102	G	103	ASN	0	0.010	0.013	90.325	-0.022	-0.022	0.000	0.000	0.000	0.000
103	G	104	ALA	0	0.088	0.018	92.927	0.008	0.008	0.000	0.000	0.000	0.000
104	G	105	GLU	-1	-0.887	-0.921	93.915	3.177	3.177	0.000	0.000	0.000	0.000
105	G	106	THR	0	0.001	-0.004	93.921	0.011	0.011	0.000	0.000	0.000	0.000
106	G	107	LEU	0	-0.030	-0.007	88.737	0.015	0.015	0.000	0.000	0.000	0.000
107	G	108	LEU	0	0.029	0.004	92.872	0.017	0.017	0.000	0.000	0.000	0.000
108	G	109	ASP	-1	-0.811	-0.886	94.503	3.208	3.208	0.000	0.000	0.000	0.000
109	G	110	TYR	0	-0.036	-0.012	89.653	-0.012	-0.012	0.000	0.000	0.000	0.000
110	G	111	GLY	0	0.018	0.003	91.223	0.017	0.017	0.000	0.000	0.000	0.000
111	G	112	ARG	1	0.862	0.896	92.065	-3.204	-3.204	0.000	0.000	0.000	0.000
112	G	113	LYS	1	0.907	0.952	94.980	-3.258	-3.258	0.000	0.000	0.000	0.000
113	G	114	LEU	0	-0.017	-0.006	87.834	-0.002	-0.002	0.000	0.000	0.000	0.000
114	G	115	SER	0	0.023	0.022	91.182	0.030	0.030	0.000	0.000	0.000	0.000
115	G	116	LYS	1	0.932	0.962	91.945	-3.226	-3.226	0.000	0.000	0.000	0.000
116	G	117	PHE	0	-0.045	-0.033	91.876	-0.006	-0.006	0.000	0.000	0.000	0.000
117	G	118	SER	0	-0.003	0.010	86.389	0.037	0.037	0.000	0.000	0.000	0.000
118	G	119	SER	0	-0.002	0.013	87.391	0.052	0.052	0.000	0.000	0.000	0.000
119	G	120	ALA	0	-0.028	-0.005	87.935	-0.048	-0.048	0.000	0.000	0.000	0.000
120	G	139	PRO	0	0.027	0.020	86.355	-0.001	-0.001	0.000	0.000	0.000	0.000
121	G	140	TRP	0	-0.017	-0.027	83.945	0.043	0.043	0.000	0.000	0.000	0.000
122	G	141	PRO	0	-0.043	-0.011	89.500	-0.030	-0.030	0.000	0.000	0.000	0.000
123	G	142	SER	0	0.039	0.001	92.534	0.007	0.007	0.000	0.000	0.000	0.000
124	G	143	GLU	-1	-0.824	-0.908	93.582	3.358	3.358	0.000	0.000	0.000	0.000
125	G	144	ASP	-1	-0.728	-0.861	95.122	3.149	3.149	0.000	0.000	0.000	0.000
126	G	145	GLN	0	-0.050	-0.033	97.379	-0.059	-0.059	0.000	0.000	0.000	0.000
127	G	146	MET	0	-0.043	-0.023	91.798	-0.009	-0.009	0.000	0.000	0.000	0.000
128	G	147	ARG	1	0.887	0.937	97.375	-3.123	-3.123	0.000	0.000	0.000	0.000
129	G	148	LYS	1	0.809	0.893	100.105	-3.173	-3.173	0.000	0.000	0.000	0.000
130	G	149	THR	0	-0.052	0.003	98.101	-0.035	-0.035	0.000	0.000	0.000	0.000
131	G	150	LEU	0	0.065	0.007	101.086	-0.012	-0.012	0.000	0.000	0.000	0.000
132	G	151	LEU	0	-0.004	0.007	97.014	-0.018	-0.018	0.000	0.000	0.000	0.000
133	G	152	PHE	0	0.073	0.041	99.312	-0.006	-0.006	0.000	0.000	0.000	0.000
134	G	153	GLN	0	0.012	0.021	101.310	-0.011	-0.011	0.000	0.000	0.000	0.000
135	G	154	PHE	0	0.010	0.005	103.190	-0.025	-0.025	0.000	0.000	0.000	0.000
136	G	155	SER	0	-0.038	-0.020	100.917	-0.009	-0.009	0.000	0.000	0.000	0.000
137	G	156	THR	0	-0.038	-0.052	102.737	-0.020	-0.020	0.000	0.000	0.000	0.000
138	G	157	SER	0	-0.023	0.010	104.943	-0.032	-0.032	0.000	0.000	0.000	0.000
139	G	158	MET	0	-0.062	-0.028	105.015	-0.013	-0.013	0.000	0.000	0.000	0.000
140	G	159	VAL	0	-0.084	-0.037	101.888	0.001	0.001	0.000	0.000	0.000	0.000
141	G	160	PRO	0	0.059	0.024	105.315	-0.021	-0.021	0.000	0.000	0.000	0.000
142	G	161	ASN	0	0.004	-0.011	105.690	0.035	0.035	0.000	0.000	0.000	0.000
143	G	162	LEU	0	0.031	0.013	105.963	0.014	0.014	0.000	0.000	0.000	0.000
144	G	163	SER	0	-0.020	0.006	100.435	0.037	0.037	0.000	0.000	0.000	0.000
145	G	164	ALA	0	0.058	0.032	98.210	-0.009	-0.009	0.000	0.000	0.000	0.000
146	G	165	THR	0	0.025	0.003	94.470	0.006	0.006	0.000	0.000	0.000	0.000
147	G	166	ALA	0	-0.003	-0.004	97.233	0.002	0.002	0.000	0.000	0.000	0.000
148	G	167	SER	0	0.033	0.002	100.139	-0.029	-0.029	0.000	0.000	0.000	0.000
149	G	168	GLN	0	-0.101	-0.051	96.084	0.008	0.008	0.000	0.000	0.000	0.000
150	G	169	LEU	0	0.051	0.036	97.128	-0.009	-0.009	0.000	0.000	0.000	0.000
151	G	170	PHE	0	-0.033	-0.033	99.143	-0.022	-0.022	0.000	0.000	0.000	0.000
152	G	171	SER	0	-0.028	-0.018	101.182	-0.032	-0.032	0.000	0.000	0.000	0.000
153	G	172	GLU	-1	-0.926	-0.935	96.870	3.291	3.291	0.000	0.000	0.000	0.000
154	G	173	GLN	0	-0.066	-0.006	100.444	-0.032	-0.032	0.000	0.000	0.000	0.000
155	G	197	THR	0	0.032	0.016	118.605	-0.002	-0.002	0.000	0.000	0.000	0.000
156	G	198	LYS	1	0.929	0.947	120.159	-2.585	-2.585	0.000	0.000	0.000	0.000
157	G	199	MET	0	0.026	0.014	120.603	-0.009	-0.009	0.000	0.000	0.000	0.000
158	G	200	ASN	0	0.020	0.005	125.314	0.009	0.009	0.000	0.000	0.000	0.000
159	G	201	TYR	0	-0.049	-0.013	125.803	-0.010	-0.010	0.000	0.000	0.000	0.000
160	G	202	PRO	0	0.017	0.012	126.485	0.009	0.009	0.000	0.000	0.000	0.000
161	G	203	ALA	0	0.027	0.013	122.404	0.015	0.015	0.000	0.000	0.000	0.000
162	G	204	SER	0	0.021	0.000	119.409	-0.020	-0.020	0.000	0.000	0.000	0.000
163	G	205	PRO	0	-0.008	0.000	121.575	0.007	0.007	0.000	0.000	0.000	0.000
164	G	206	THR	0	-0.018	-0.003	115.989	-0.007	-0.007	0.000	0.000	0.000	0.000
165	G	207	PHE	0	0.012	0.006	113.922	-0.004	-0.004	0.000	0.000	0.000	0.000
166	G	208	THR	0	-0.001	-0.008	113.934	0.027	0.027	0.000	0.000	0.000	0.000
167	G	209	THR	0	-0.042	-0.011	110.712	-0.018	-0.018	0.000	0.000	0.000	0.000
168	G	210	GLN	0	-0.027	-0.019	111.586	0.026	0.026	0.000	0.000	0.000	0.000
169	G	211	GLU	-1	-0.938	-0.959	104.660	3.062	3.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:2:GLU)