FMO DATABASE

FMODB ID: 49QNN

Calculation Name: 4XUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XUU

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y2H2

Base Structure: X-ray

Registration Date: 2023-06-22

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1732235.918756
FMO2-HF: Nuclear repulsion	1663216.832703
FMO2-HF: Total energy	-69019.086054
FMO2-MP2: Total energy	-69217.739019

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:SER)

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

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.
-0.717	1.897	-0.019	-1.43	-1.165	0.005

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.007

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	3	SER	0	0.054	0.030	3.818	0.155	2.769	-0.019	-1.430	-1.165	0.005
4	A	4	HIS	0	0.040	0.002	6.338	-0.142	-0.142	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.064	0.025	8.927	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.913	-0.960	7.434	-0.982	-0.982	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.051	-0.025	7.404	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.029	0.020	9.162	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.027	0.008	12.520	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.038	-0.007	9.462	0.074	0.074	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.008	-0.017	12.383	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.018	0.020	14.543	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.037	-0.027	14.074	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.015	-0.008	15.445	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.038	0.013	17.518	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.013	0.008	20.221	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.833	0.925	20.302	0.070	0.070	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.064	-0.045	19.308	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.043	-0.004	23.144	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.018	0.000	25.834	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.002	0.008	27.032	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.877	-0.937	25.978	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.972	-0.981	28.083	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.751	-0.806	30.344	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.915	0.943	28.458	0.078	0.078	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.038	0.009	27.833	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.075	-0.035	29.780	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.015	-0.001	31.964	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.001	0.006	31.474	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.027	-0.021	32.455	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.017	0.017	32.575	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.074	-0.046	34.434	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.017	0.016	37.733	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.861	-0.942	40.503	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.190	-0.088	43.037	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.773	-0.854	46.451	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.040	-0.019	47.897	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.043	0.030	45.798	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.069	-0.047	48.630	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.007	0.015	44.864	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.876	-0.949	47.969	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.058	-0.020	49.431	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.042	-0.033	48.023	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.048	-0.038	47.750	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.812	0.903	42.642	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.818	-0.904	40.799	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.039	0.029	39.763	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.859	-0.928	34.853	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.039	-0.033	36.668	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.052	-0.009	29.702	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.004	0.009	34.174	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	-0.023	29.834	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.003	-0.003	33.415	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.009	-0.031	32.574	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.030	0.010	33.590	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.017	-0.012	35.691	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.002	0.001	35.728	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.022	0.011	36.276	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.057	-0.066	32.926	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.012	0.008	35.750	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.021	-0.008	33.466	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.014	-0.009	35.460	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.027	-0.026	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.878	-0.939	35.266	0.038	0.038	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.833	-0.909	35.889	0.037	0.037	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.942	-0.955	36.711	0.046	0.046	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.074	-0.041	31.210	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.865	-0.925	28.972	0.069	0.069	0.000	0.000	0.000	0.000
69	A	69	LYN	0	-0.097	-0.067	29.470	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.067	-0.037	31.204	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.088	-0.028	33.612	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.002	-0.004	36.745	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.002	-0.009	31.509	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.027	-0.038	36.385	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.851	0.933	34.460	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.058	-0.029	37.146	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.021	-0.040	39.598	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.034	0.020	38.922	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.827	-0.898	42.254	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.060	-0.031	44.052	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.001	0.021	43.042	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.857	-0.920	46.175	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.866	0.913	49.492	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.023	0.022	44.874	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.838	-0.885	49.065	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.038	0.018	47.307	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.030	0.013	50.721	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.049	-0.032	51.729	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.765	-0.879	50.718	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.016	-0.003	51.614	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.001	0.004	54.241	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.008	-0.011	55.613	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.041	-0.027	58.285	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.000	0.009	58.732	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.937	0.958	58.315	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.025	54.663	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.828	0.910	51.199	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.055	0.025	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.067	-0.056	48.890	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	MET	0	0.012	0.013	42.514	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.780	0.860	46.134	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.019	0.007	42.049	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.030	-0.035	46.536	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.017	-0.021	45.232	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.774	0.875	47.710	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.009	-0.054	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.874	0.931	47.093	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.941	-0.967	49.849	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.011	0.012	51.888	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.057	0.032	51.707	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.028	-0.022	53.097	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.008	0.009	48.072	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.014	-0.024	47.671	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.048	0.068	42.599	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.009	-0.036	45.399	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.050	0.044	40.201	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.890	0.938	42.824	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.050	0.020	40.366	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.033	0.028	36.426	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.007	0.001	39.380	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.924	0.941	38.561	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.038	0.018	41.832	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.017	-0.009	45.323	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-1.016	-0.998	48.173	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.929	-0.964	46.031	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.834	-0.907	47.431	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.045	0.011	45.008	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.859	0.917	45.073	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.880	-0.941	45.407	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.019	-0.014	39.855	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.001	-0.001	41.852	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.044	-0.037	43.999	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.027	-0.014	40.846	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.009	-0.002	38.633	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.003	-0.012	40.930	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.843	-0.906	43.738	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.028	0.001	35.616	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.004	-0.007	39.668	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.045	-0.016	41.674	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.025	0.005	40.332	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.043	-0.022	37.835	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.844	0.921	40.656	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	GLN	0	-0.046	-0.044	43.438	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.074	-0.022	40.943	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	MET	0	-0.083	-0.022	41.037	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.026	-0.007	43.097	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.064	-0.026	46.514	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.813	-0.908	48.325	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.046	-0.019	45.173	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.016	0.009	49.041	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.042	0.020	46.965	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.064	-0.040	50.866	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.811	-0.873	52.952	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.769	0.869	54.793	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.939	0.961	55.624	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.039	0.035	51.128	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.855	-0.917	55.523	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.029	0.019	55.787	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.821	0.896	55.634	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.079	0.043	52.655	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.019	0.014	49.323	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.827	0.905	51.392	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.006	0.008	48.792	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	HIS	0	0.061	0.055	43.794	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.834	-0.884	44.117	0.009	0.009	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.812	-0.901	38.655	0.016	0.016	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.051	-0.023	39.137	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.039	0.028	34.130	-0.002	-0.002	0.000	0.000	0.000	0.000

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