FMO DATABASE

FMODB ID: LZ549

Calculation Name: 5U9A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U9A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZN9

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1505861.473986
FMO2-HF: Nuclear repulsion	1442694.841123
FMO2-HF: Total energy	-63166.632863
FMO2-MP2: Total energy	-63347.523832

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:LEU)

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

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.
-15.165	-6.742	7.491	-6.388	-9.523	-0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.026

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	ASN	0	-0.025	-0.035	2.474	-5.486	-2.681	2.255	-2.291	-2.768	-0.020
4	A	9	VAL	0	0.017	0.015	4.889	0.273	0.379	-0.001	-0.017	-0.088	0.000
5	A	10	GLU	-1	-0.907	-0.952	6.637	-0.267	-0.267	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.056	0.022	8.330	0.079	0.079	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.011	0.001	5.443	0.120	0.120	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.862	0.951	2.744	-0.947	-0.182	0.611	-0.443	-0.932	0.001
9	A	14	LYS	1	0.812	0.927	2.178	-5.839	-5.081	3.619	-1.543	-2.833	0.002
10	A	15	THR	0	0.003	-0.013	2.835	-5.766	-2.017	1.006	-2.041	-2.714	-0.025
11	A	16	ILE	0	-0.066	-0.019	3.507	-0.230	0.010	0.001	-0.053	-0.188	0.000
12	A	17	LEU	0	0.011	-0.004	5.592	-0.589	-0.589	0.000	0.000	0.000	0.000
13	A	18	HIS	0	0.002	0.013	8.974	-0.242	-0.242	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.002	-0.008	10.195	0.118	0.118	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.037	0.026	11.051	-0.107	-0.107	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.035	-0.020	13.353	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.015	0.008	15.289	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.975	-0.989	14.007	0.317	0.317	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.042	-0.023	10.548	0.034	0.034	0.000	0.000	0.000	0.000
20	A	25	PRO	0	0.032	0.029	13.777	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.007	-0.003	16.749	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	27	PHE	0	0.000	0.012	13.332	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.012	-0.009	18.515	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.036	0.000	21.797	0.013	0.013	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.013	0.011	23.670	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.023	-0.026	21.383	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	ARG	1	0.908	0.968	22.678	-0.177	-0.177	0.000	0.000	0.000	0.000
28	A	33	VAL	0	0.000	-0.004	16.846	0.013	0.013	0.000	0.000	0.000	0.000
29	A	34	ILE	0	0.013	0.004	20.232	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.026	-0.023	16.807	0.045	0.045	0.000	0.000	0.000	0.000
31	A	36	HIS	0	0.083	0.070	17.713	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	37	PHE	0	-0.020	-0.021	16.197	0.079	0.079	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.928	0.948	16.323	-0.342	-0.342	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.053	-0.024	15.910	0.048	0.048	0.000	0.000	0.000	0.000
35	A	40	MET	0	0.045	0.050	14.504	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.948	1.002	15.558	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.066	-0.036	13.529	0.019	0.019	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.801	-0.875	15.853	0.067	0.067	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.936	-0.978	18.369	0.021	0.021	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.969	-0.991	19.915	0.066	0.066	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.767	0.860	11.122	-0.187	-0.187	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.017	-0.029	18.408	0.019	0.019	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.059	-0.037	19.987	0.016	0.016	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.003	0.015	19.271	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.760	-0.812	20.967	0.161	0.161	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.820	-0.931	20.568	0.268	0.268	0.000	0.000	0.000	0.000
47	A	52	SER	0	0.004	-0.017	21.228	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.838	0.895	19.599	-0.325	-0.325	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.048	-0.013	23.961	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.043	-0.016	25.904	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.006	0.009	26.727	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	57	GLN	0	-0.043	-0.027	26.891	0.012	0.012	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.019	-0.004	22.784	0.006	0.006	0.000	0.000	0.000	0.000
54	A	59	MET	0	-0.002	0.007	20.761	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.035	-0.027	21.571	0.017	0.017	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.014	-0.001	18.368	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.010	-0.018	22.241	0.007	0.007	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.026	0.013	17.852	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.048	0.026	21.386	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	65	ASN	0	-0.044	-0.049	21.853	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	66	MET	0	0.024	0.033	19.433	0.011	0.011	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.025	-0.012	18.703	0.000	0.000	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.871	0.941	19.581	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.013	0.020	14.072	0.008	0.008	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.878	-0.940	17.249	0.106	0.106	0.000	0.000	0.000	0.000
66	A	71	VAL	0	0.029	0.011	12.898	0.048	0.048	0.000	0.000	0.000	0.000
67	A	72	TRP	0	0.070	0.021	12.859	0.057	0.057	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.803	-0.907	13.567	0.321	0.321	0.000	0.000	0.000	0.000
69	A	74	ILE	0	-0.023	0.018	9.379	0.067	0.067	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.015	-0.002	8.568	0.143	0.143	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.023	-0.001	9.985	0.260	0.260	0.000	0.000	0.000	0.000
72	A	77	THR	0	-0.026	-0.042	12.470	0.057	0.057	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.063	-0.021	7.202	0.268	0.268	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.066	-0.030	8.044	0.622	0.622	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.894	0.935	7.376	-1.687	-1.687	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.057	0.004	12.534	0.063	0.063	0.000	0.000	0.000	0.000
77	A	82	HIS	0	-0.053	-0.037	15.033	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.810	-0.874	7.757	2.463	2.463	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.016	0.010	11.285	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.040	-0.024	6.904	0.196	0.196	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.787	-0.851	7.251	0.080	0.080	0.000	0.000	0.000	0.000
82	A	87	PHE	0	0.038	0.000	6.580	0.556	0.556	0.000	0.000	0.000	0.000
83	A	88	TRP	0	0.057	0.024	6.397	-0.240	-0.240	0.000	0.000	0.000	0.000
84	A	89	CYS	0	-0.037	-0.022	7.367	0.062	0.062	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.816	-0.920	9.997	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.003	-0.022	11.790	0.025	0.025	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.035	-0.008	13.188	0.010	0.010	0.000	0.000	0.000	0.000
88	A	93	HIS	0	-0.055	-0.032	10.455	0.037	0.037	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.054	-0.036	14.223	0.021	0.021	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.045	0.029	16.810	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.009	-0.007	18.729	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.009	-0.036	18.257	0.020	0.020	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.049	0.031	20.345	0.008	0.008	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.040	0.020	23.745	0.001	0.001	0.000	0.000	0.000	0.000
95	A	100	LEU	0	0.003	0.008	19.416	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.010	-0.027	22.481	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.900	0.956	24.035	-0.084	-0.084	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.058	-0.048	26.144	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.002	-0.009	21.528	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.773	0.857	24.805	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.070	-0.038	28.557	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	107	MET	0	0.023	0.006	26.149	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.018	0.001	28.588	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	109	GLN	0	-0.046	-0.028	30.376	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.019	0.032	33.210	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.816	0.900	33.490	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.794	-0.877	31.525	0.111	0.111	0.000	0.000	0.000	0.000
108	A	113	PRO	0	-0.022	-0.026	30.620	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.063	-0.047	33.911	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	GLU	-1	-0.828	-0.895	36.211	0.059	0.059	0.000	0.000	0.000	0.000
111	A	116	TRP	0	0.041	0.024	37.764	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	HIS	0	-0.073	-0.044	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.028	0.012	34.163	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	HIS	0	0.028	0.026	34.696	0.004	0.004	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.006	-0.018	36.001	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	CYS	0	-0.074	-0.051	39.230	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	122	GLY	0	0.035	0.026	35.575	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	123	LEU	0	-0.012	-0.002	34.288	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.038	-0.015	36.950	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.048	-0.044	37.673	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	126	MET	0	0.013	0.020	31.841	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.045	-0.018	35.964	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	ALA	0	-0.047	-0.028	38.400	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.056	-0.038	38.487	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	130	HIS	0	-0.033	0.003	35.515	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.012	-0.017	33.103	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.012	-0.020	27.225	0.001	0.001	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.030	-0.016	31.427	0.005	0.005	0.000	0.000	0.000	0.000
129	A	134	TYR	0	0.010	-0.014	29.447	0.004	0.004	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.905	-0.946	30.242	0.053	0.053	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.705	-0.815	25.928	0.106	0.106	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.040	-0.011	24.162	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.758	-0.872	26.245	0.054	0.054	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.937	-0.971	26.851	0.055	0.055	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.041	-0.019	19.977	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	141	GLN	0	-0.074	-0.052	23.431	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.782	0.881	25.168	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.845	-0.892	22.789	0.033	0.033	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.001	0.015	20.539	0.008	0.008	0.000	0.000	0.000	0.000
140	A	145	GLN	0	-0.061	-0.062	17.970	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	146	PRO	0	-0.004	0.008	12.545	0.013	0.013	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.014	0.002	13.068	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.002	-0.010	9.986	0.044	0.044	0.000	0.000	0.000	0.000
144	A	149	PHE	0	-0.003	0.001	11.220	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.029	-0.020	11.306	0.150	0.150	0.000	0.000	0.000	0.000
146	A	151	ILE	0	-0.006	-0.013	11.584	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.816	-0.891	12.355	0.532	0.532	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.026	-0.007	13.886	-0.087	-0.087	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.033	-0.016	15.495	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	155	GLN	0	-0.051	-0.039	19.079	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.003	-0.006	17.490	0.026	0.026	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.843	-0.898	20.792	0.205	0.205	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.004	-0.010	24.130	0.005	0.005	0.000	0.000	0.000	0.000
154	A	159	PRO	0	0.028	0.021	25.834	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.074	-0.034	28.642	-0.014	-0.014	0.000	0.000	0.000	0.000

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