FMO DATABASE

FMODB ID: LZZ39

Calculation Name: 5B0U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5B0U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9GV45

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1737984.02061
FMO2-HF: Nuclear repulsion	1672071.852742
FMO2-HF: Total energy	-65912.167868
FMO2-MP2: Total energy	-66107.750992

3D Structure Molmil

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:GLU)

Summations of interaction energy for fragment #1(A:-1: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.
34.589	35.091	4.172	-1.738	-2.937	0.01

Interaction energy analysis for fragmet #1(A:-1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.971 / q_NPA : -0.992

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	1	PHE	0	0.002	0.007	3.810	-2.877	-1.051	-0.024	-0.789	-1.013	0.002
4	A	2	THR	0	-0.028	-0.020	6.700	-1.527	-1.527	0.000	0.000	0.000	0.000
5	A	3	LEU	0	0.044	0.005	10.056	0.265	0.265	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.904	-0.951	13.057	15.688	15.688	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.841	-0.913	8.523	24.467	24.467	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.050	-0.048	10.376	0.160	0.160	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.031	0.000	14.010	-1.066	-1.066	0.000	0.000	0.000	0.000
10	A	8	GLY	0	-0.019	-0.012	16.565	0.516	0.516	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.831	-0.901	19.024	11.978	11.978	0.000	0.000	0.000	0.000
12	A	10	TRP	0	-0.027	-0.021	13.387	0.281	0.281	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.904	0.939	20.073	-13.707	-13.707	0.000	0.000	0.000	0.000
14	A	12	GLN	0	0.062	0.034	20.582	0.446	0.446	0.000	0.000	0.000	0.000
15	A	13	THR	0	-0.057	-0.026	18.742	-0.473	-0.473	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.033	0.015	19.511	-0.373	-0.373	0.000	0.000	0.000	0.000
17	A	15	GLY	0	-0.005	-0.011	21.091	0.350	0.350	0.000	0.000	0.000	0.000
18	A	16	TYR	0	-0.037	-0.006	22.350	-0.466	-0.466	0.000	0.000	0.000	0.000
19	A	17	ASN	0	0.025	0.004	23.676	0.000	0.000	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.006	0.010	23.285	-0.135	-0.135	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.855	-0.921	26.014	10.089	10.089	0.000	0.000	0.000	0.000
22	A	20	GLN	0	0.064	0.025	29.510	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	21	VAL	0	-0.047	-0.005	25.402	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	22	LEU	0	0.026	0.004	26.786	-0.138	-0.138	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.942	-0.967	29.932	8.531	8.531	0.000	0.000	0.000	0.000
26	A	24	GLN	0	-0.073	-0.038	29.188	-0.425	-0.425	0.000	0.000	0.000	0.000
27	A	25	GLY	0	-0.006	0.002	30.789	-0.086	-0.086	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.032	-0.026	31.757	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.063	-0.034	29.754	-0.204	-0.204	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.031	0.031	32.054	0.210	0.210	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.012	0.010	31.967	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.022	0.002	33.983	-0.134	-0.134	0.000	0.000	0.000	0.000
33	A	31	PHE	0	0.024	-0.006	33.033	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.037	0.014	32.122	0.028	0.028	0.000	0.000	0.000	0.000
35	A	33	ASN	0	-0.016	-0.016	34.954	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.085	-0.032	38.388	-0.228	-0.228	0.000	0.000	0.000	0.000
37	A	35	GLY	0	-0.002	0.013	37.796	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	36	VAL	0	-0.011	0.000	36.720	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	37	SER	0	-0.013	-0.010	34.062	0.228	0.228	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.003	-0.003	30.529	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	39	THR	0	-0.021	-0.016	27.672	0.337	0.337	0.000	0.000	0.000	0.000
42	A	40	PRO	0	-0.056	-0.014	25.492	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	41	ILE	0	0.025	0.011	23.910	0.453	0.453	0.000	0.000	0.000	0.000
44	A	42	GLN	0	0.009	0.016	19.865	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.867	0.930	21.354	-10.856	-10.856	0.000	0.000	0.000	0.000
46	A	44	ILE	0	-0.020	-0.002	17.119	-0.345	-0.345	0.000	0.000	0.000	0.000
47	A	45	VAL	0	0.011	0.002	20.169	0.178	0.178	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.065	0.028	16.581	0.085	0.085	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.075	-0.029	20.542	-0.825	-0.825	0.000	0.000	0.000	0.000
50	A	48	GLY	0	0.002	-0.006	22.110	0.238	0.238	0.000	0.000	0.000	0.000
51	A	49	GLU	-1	-0.956	-0.979	18.750	14.357	14.357	0.000	0.000	0.000	0.000
52	A	50	ASN	0	0.042	0.025	18.173	0.315	0.315	0.000	0.000	0.000	0.000
53	A	51	GLY	0	0.081	0.026	19.200	0.136	0.136	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.049	-0.022	16.200	0.347	0.347	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.831	0.914	20.705	-11.020	-11.020	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.012	-0.002	19.450	0.268	0.268	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.794	-0.873	23.477	10.320	10.320	0.000	0.000	0.000	0.000
58	A	56	ILE	0	0.006	-0.006	24.001	0.401	0.401	0.000	0.000	0.000	0.000
59	A	57	HIS	0	0.024	0.019	26.806	-0.712	-0.712	0.000	0.000	0.000	0.000
60	A	58	VAL	0	0.006	0.000	28.621	0.300	0.300	0.000	0.000	0.000	0.000
61	A	59	ILE	0	0.003	-0.002	30.012	-0.338	-0.338	0.000	0.000	0.000	0.000
62	A	60	ILE	0	0.002	-0.010	32.561	0.166	0.166	0.000	0.000	0.000	0.000
63	A	61	PRO	0	0.045	0.025	35.488	-0.111	-0.111	0.000	0.000	0.000	0.000
64	A	62	TYR	0	-0.012	-0.014	38.291	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	63	GLU	-1	-0.922	-0.963	41.539	6.906	6.906	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.029	-0.009	41.396	0.168	0.168	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.030	-0.003	40.445	0.058	0.058	0.000	0.000	0.000	0.000
68	A	66	SER	0	-0.028	-0.012	43.620	-0.128	-0.128	0.000	0.000	0.000	0.000
69	A	67	GLY	0	0.043	0.010	46.108	0.077	0.077	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.944	-0.978	48.075	6.286	6.286	0.000	0.000	0.000	0.000
71	A	69	GLN	0	0.034	-0.006	42.701	0.049	0.049	0.000	0.000	0.000	0.000
72	A	70	MET	0	0.041	0.041	42.384	0.190	0.190	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.055	0.030	43.996	0.060	0.060	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.053	-0.037	43.535	0.075	0.075	0.000	0.000	0.000	0.000
75	A	73	ILE	0	0.036	0.035	38.598	0.108	0.108	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.928	-0.961	40.672	7.065	7.065	0.000	0.000	0.000	0.000
77	A	75	LYS	1	0.888	0.945	42.885	-6.464	-6.464	0.000	0.000	0.000	0.000
78	A	76	ILE	0	-0.061	-0.027	38.347	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	77	PHE	0	-0.010	-0.023	34.768	0.132	0.132	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.923	0.982	38.679	-7.237	-7.237	0.000	0.000	0.000	0.000
81	A	79	VAL	0	-0.042	-0.029	38.242	-0.179	-0.179	0.000	0.000	0.000	0.000
82	A	80	VAL	0	0.030	0.024	38.321	0.245	0.245	0.000	0.000	0.000	0.000
83	A	81	TYR	0	-0.061	-0.039	35.449	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	82	PRO	0	0.040	0.023	38.126	0.120	0.120	0.000	0.000	0.000	0.000
85	A	83	VAL	0	-0.065	-0.036	34.235	0.180	0.180	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.844	-0.924	36.698	8.422	8.422	0.000	0.000	0.000	0.000
87	A	85	ASP	-1	-0.925	-0.969	39.220	7.142	7.142	0.000	0.000	0.000	0.000
88	A	86	HIS	0	-0.057	-0.028	38.983	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	87	HIS	0	-0.054	-0.018	35.980	0.106	0.106	0.000	0.000	0.000	0.000
90	A	88	PHE	0	0.036	0.018	37.718	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.876	0.931	31.211	-9.259	-9.259	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.033	0.027	33.614	-0.248	-0.248	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.047	-0.030	29.886	0.296	0.296	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.019	0.002	29.429	-0.235	-0.235	0.000	0.000	0.000	0.000
95	A	93	HIS	0	-0.050	-0.017	27.715	0.385	0.385	0.000	0.000	0.000	0.000
96	A	94	TYR	0	-0.068	-0.082	21.952	0.026	0.026	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.107	0.038	25.916	-0.164	-0.164	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.051	-0.029	24.880	0.355	0.355	0.000	0.000	0.000	0.000
99	A	97	LEU	0	-0.051	-0.029	19.788	-0.188	-0.188	0.000	0.000	0.000	0.000
100	A	98	VAL	0	0.041	0.019	22.338	0.183	0.183	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.059	-0.031	16.462	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	100	ASP	-1	-0.755	-0.862	18.292	13.360	13.360	0.000	0.000	0.000	0.000
103	A	101	GLY	0	-0.053	-0.033	20.320	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	102	VAL	0	-0.095	-0.045	20.903	-0.362	-0.362	0.000	0.000	0.000	0.000
105	A	103	THR	0	-0.046	-0.053	24.526	-0.677	-0.677	0.000	0.000	0.000	0.000
106	A	104	PRO	0	-0.043	-0.016	25.511	0.366	0.366	0.000	0.000	0.000	0.000
107	A	105	ASN	0	-0.014	0.010	23.611	-0.278	-0.278	0.000	0.000	0.000	0.000
108	A	106	MET	0	-0.005	0.005	27.126	0.008	0.008	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.037	-0.011	24.525	0.206	0.206	0.000	0.000	0.000	0.000
110	A	108	ASP	-1	-0.795	-0.929	27.969	9.361	9.361	0.000	0.000	0.000	0.000
111	A	109	TYR	0	-0.088	-0.050	24.499	-0.176	-0.176	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.020	0.004	26.436	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	GLY	0	-0.015	0.010	31.514	-0.258	-0.258	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.862	0.928	34.625	-8.430	-8.430	0.000	0.000	0.000	0.000
115	A	113	PRO	0	0.050	0.026	32.130	0.202	0.202	0.000	0.000	0.000	0.000
116	A	114	TYR	0	-0.050	-0.023	25.045	-0.267	-0.267	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.878	-0.938	29.111	9.879	9.879	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.025	-0.022	25.028	0.107	0.107	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.005	0.011	21.529	0.043	0.043	0.000	0.000	0.000	0.000
120	A	118	ALA	0	0.017	0.003	19.303	0.430	0.430	0.000	0.000	0.000	0.000
121	A	119	VAL	0	0.013	0.005	14.761	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	120	PHE	0	0.027	0.004	9.142	0.420	0.420	0.000	0.000	0.000	0.000
123	A	121	ASP	-1	-0.841	-0.910	9.115	27.335	27.335	0.000	0.000	0.000	0.000
124	A	122	GLY	0	-0.014	-0.007	7.516	1.926	1.926	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.906	0.954	2.081	-52.473	-54.036	4.197	-0.916	-1.719	0.008
126	A	124	LYS	1	0.864	0.930	6.989	-23.492	-23.492	0.000	0.000	0.000	0.000
127	A	125	ILE	0	-0.009	0.007	10.394	-0.721	-0.721	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.047	-0.029	13.962	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	127	VAL	0	0.016	0.016	16.480	-0.301	-0.301	0.000	0.000	0.000	0.000
130	A	128	THR	0	-0.041	-0.025	20.193	-0.106	-0.106	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.052	0.025	22.532	-0.225	-0.225	0.000	0.000	0.000	0.000
132	A	130	THR	0	-0.057	-0.020	26.293	0.265	0.265	0.000	0.000	0.000	0.000
133	A	131	LEU	0	0.027	0.023	28.836	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	132	TRP	0	0.072	0.029	31.478	-0.192	-0.192	0.000	0.000	0.000	0.000
135	A	133	ASN	0	-0.098	-0.052	33.596	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.027	0.010	34.234	-0.154	-0.154	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.019	0.003	30.593	0.064	0.064	0.000	0.000	0.000	0.000
138	A	136	LYS	1	0.922	0.972	23.704	-12.160	-12.160	0.000	0.000	0.000	0.000
139	A	137	ILE	0	0.005	-0.009	24.381	0.058	0.058	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.023	-0.019	18.997	0.035	0.035	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.849	-0.879	19.810	14.263	14.263	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.809	-0.924	14.480	19.635	19.635	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.846	0.920	14.194	-15.845	-15.845	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.008	0.004	7.873	0.416	0.416	0.000	0.000	0.000	0.000
145	A	143	ILE	0	0.036	0.033	7.657	-1.776	-1.776	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.053	-0.031	6.745	5.557	5.557	0.000	0.000	0.000	0.000
147	A	145	PRO	0	0.027	-0.002	4.202	-1.668	-1.429	-0.001	-0.033	-0.205	0.000
148	A	146	ASP	-1	-0.862	-0.904	6.152	24.476	24.476	0.000	0.000	0.000	0.000
149	A	147	GLY	0	-0.010	0.003	9.183	-2.458	-2.458	0.000	0.000	0.000	0.000
150	A	148	SER	0	-0.057	-0.039	10.714	-2.002	-2.002	0.000	0.000	0.000	0.000
151	A	149	LEU	0	0.022	0.008	11.162	1.754	1.754	0.000	0.000	0.000	0.000
152	A	150	LEU	0	-0.054	-0.023	12.492	-1.533	-1.533	0.000	0.000	0.000	0.000
153	A	151	PHE	0	-0.013	-0.012	14.271	0.200	0.200	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.899	0.945	14.023	-20.110	-20.110	0.000	0.000	0.000	0.000
155	A	153	VAL	0	0.030	0.016	18.501	0.037	0.037	0.000	0.000	0.000	0.000
156	A	154	THR	0	0.014	0.015	20.459	-0.119	-0.119	0.000	0.000	0.000	0.000
157	A	155	ILE	0	0.024	0.015	23.174	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	156	ASN	0	-0.022	-0.005	26.763	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	157	GLY	0	-0.020	-0.011	25.070	-0.142	-0.142	0.000	0.000	0.000	0.000
160	A	158	VAL	0	-0.012	0.014	25.433	0.295	0.295	0.000	0.000	0.000	0.000
161	A	159	THR	0	0.024	-0.022	20.040	0.037	0.037	0.000	0.000	0.000	0.000
162	A	160	GLY	0	-0.011	-0.001	22.658	-0.364	-0.364	0.000	0.000	0.000	0.000
163	A	161	TRP	0	-0.044	-0.029	18.412	0.520	0.520	0.000	0.000	0.000	0.000
164	A	162	ARG	1	0.938	0.953	19.483	-13.149	-13.149	0.000	0.000	0.000	0.000
165	A	163	LEU	0	-0.011	0.006	14.065	0.689	0.689	0.000	0.000	0.000	0.000
166	A	164	CYS	0	-0.044	-0.029	16.400	-1.432	-1.432	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.788	-0.888	16.004	16.322	16.322	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.926	0.974	12.460	-19.954	-19.954	0.000	0.000	0.000	0.000
169	A	167	ILE	0	-0.021	-0.014	18.282	-0.220	-0.220	0.000	0.000	0.000	0.000
170	A	168	LEU	0	-0.013	0.001	19.984	0.178	0.178	0.000	0.000	0.000	0.000

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