FMO DATABASE

FMODB ID: 5JGVZ

Calculation Name: 5E1W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E1W

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1I9

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	-1637563.775562
FMO2-HF: Nuclear repulsion	1568739.114199
FMO2-HF: Total energy	-68824.661363
FMO2-MP2: Total energy	-69025.759588

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:-7:LEU)

Summations of interaction energy for fragment #1(A:-7: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.
-1.037	0.638	0.007	-0.857	-0.824	0.002

Interaction energy analysis for fragmet #1(A:-7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.006

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	-5	VAL	0	-0.047	-0.023	3.599	-1.833	-0.158	0.007	-0.857	-0.824	0.002
4	A	-4	LEU	0	0.010	-0.006	5.987	0.626	0.626	0.000	0.000	0.000	0.000
5	A	-3	PHE	0	-0.031	-0.041	7.952	0.110	0.110	0.000	0.000	0.000	0.000
6	A	-2	GLN	0	-0.017	0.006	10.140	0.213	0.213	0.000	0.000	0.000	0.000
7	A	-1	GLY	0	-0.012	0.009	12.191	0.010	0.010	0.000	0.000	0.000	0.000
8	A	1	PRO	0	-0.018	-0.014	12.763	0.058	0.058	0.000	0.000	0.000	0.000
9	A	2	ASN	0	-0.027	-0.012	16.218	0.028	0.028	0.000	0.000	0.000	0.000
10	A	3	GLU	-1	-0.857	-0.942	19.370	-0.305	-0.305	0.000	0.000	0.000	0.000
11	A	4	PHE	0	-0.054	-0.027	22.609	0.032	0.032	0.000	0.000	0.000	0.000
12	A	5	GLU	-1	-0.900	-0.942	18.542	-0.458	-0.458	0.000	0.000	0.000	0.000
13	A	6	THR	0	-0.067	-0.020	22.079	0.006	0.006	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.065	-0.034	24.115	0.017	0.017	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.862	-0.929	27.717	-0.152	-0.152	0.000	0.000	0.000	0.000
16	A	9	LEU	0	0.011	0.006	30.851	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	10	GLU	-1	-0.894	-0.963	31.891	-0.120	-0.120	0.000	0.000	0.000	0.000
18	A	11	HIS	0	0.005	0.003	30.217	0.012	0.012	0.000	0.000	0.000	0.000
19	A	12	LEU	0	0.036	0.022	26.951	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	13	LEU	0	0.014	0.002	30.283	0.002	0.002	0.000	0.000	0.000	0.000
21	A	14	TRP	0	-0.022	-0.006	33.293	0.009	0.009	0.000	0.000	0.000	0.000
22	A	15	VAL	0	0.024	0.019	28.271	0.004	0.004	0.000	0.000	0.000	0.000
23	A	16	ASN	0	-0.014	-0.007	28.258	0.005	0.005	0.000	0.000	0.000	0.000
24	A	17	ILE	0	-0.010	-0.008	31.669	0.006	0.006	0.000	0.000	0.000	0.000
25	A	18	THR	0	-0.045	-0.028	33.803	0.003	0.003	0.000	0.000	0.000	0.000
26	A	19	GLN	0	0.026	0.010	26.816	0.008	0.008	0.000	0.000	0.000	0.000
27	A	20	VAL	0	0.004	0.018	32.220	0.004	0.004	0.000	0.000	0.000	0.000
28	A	21	LYS	1	0.829	0.903	34.381	0.100	0.100	0.000	0.000	0.000	0.000
29	A	22	HIS	0	0.028	0.008	32.610	0.010	0.010	0.000	0.000	0.000	0.000
30	A	23	SER	0	-0.044	-0.043	32.122	0.005	0.005	0.000	0.000	0.000	0.000
31	A	24	ILE	0	0.020	0.009	34.209	0.005	0.005	0.000	0.000	0.000	0.000
32	A	25	GLU	-1	-0.762	-0.842	37.358	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	26	ARG	1	0.945	0.982	32.022	0.134	0.134	0.000	0.000	0.000	0.000
34	A	27	ALA	0	-0.017	-0.001	36.121	0.002	0.002	0.000	0.000	0.000	0.000
35	A	28	TRP	0	0.029	-0.007	38.043	0.004	0.004	0.000	0.000	0.000	0.000
36	A	29	THR	0	-0.037	-0.043	41.516	0.005	0.005	0.000	0.000	0.000	0.000
37	A	30	ARG	1	0.870	0.947	35.720	0.098	0.098	0.000	0.000	0.000	0.000
38	A	31	GLU	-1	-0.895	-0.958	41.085	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	32	LEU	0	-0.009	-0.001	44.106	0.004	0.004	0.000	0.000	0.000	0.000
40	A	33	LYS	1	0.948	0.987	42.869	0.075	0.075	0.000	0.000	0.000	0.000
41	A	34	SER	0	-0.033	-0.016	47.158	0.001	0.001	0.000	0.000	0.000	0.000
42	A	35	LEU	0	0.017	0.019	49.999	0.002	0.002	0.000	0.000	0.000	0.000
43	A	36	ASN	0	-0.046	-0.023	50.360	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	37	LEU	0	-0.001	0.001	49.785	0.001	0.001	0.000	0.000	0.000	0.000
45	A	38	SER	0	0.025	-0.004	46.518	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	39	THR	0	0.017	-0.027	43.601	0.004	0.004	0.000	0.000	0.000	0.000
47	A	40	GLU	-1	-0.846	-0.907	45.919	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	41	LYS	1	0.817	0.898	49.384	0.062	0.062	0.000	0.000	0.000	0.000
49	A	42	PHE	0	0.013	0.010	49.023	0.003	0.003	0.000	0.000	0.000	0.000
50	A	43	ALA	0	0.022	0.011	49.832	0.002	0.002	0.000	0.000	0.000	0.000
51	A	44	ILE	0	-0.001	-0.008	51.824	0.002	0.002	0.000	0.000	0.000	0.000
52	A	45	LEU	0	-0.020	-0.008	54.427	0.002	0.002	0.000	0.000	0.000	0.000
53	A	46	HIS	0	0.030	0.019	53.598	0.002	0.002	0.000	0.000	0.000	0.000
54	A	47	GLU	-1	-0.773	-0.867	54.705	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	48	LEU	0	-0.022	-0.010	57.191	0.002	0.002	0.000	0.000	0.000	0.000
56	A	49	MET	0	0.026	0.023	58.733	0.002	0.002	0.000	0.000	0.000	0.000
57	A	50	CYS	0	-0.096	-0.035	57.547	0.002	0.002	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.075	-0.044	60.319	0.000	0.000	0.000	0.000	0.000	0.000
59	A	52	GLY	0	0.022	0.023	63.295	0.001	0.001	0.000	0.000	0.000	0.000
60	A	53	GLY	0	0.018	0.017	63.529	0.001	0.001	0.000	0.000	0.000	0.000
61	A	54	GLU	-1	-0.860	-0.929	64.548	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	55	SER	0	0.030	0.006	63.640	0.000	0.000	0.000	0.000	0.000	0.000
63	A	56	THR	0	-0.002	-0.009	64.888	0.001	0.001	0.000	0.000	0.000	0.000
64	A	57	PRO	0	0.037	0.010	61.896	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	58	HIS	0	0.022	0.006	61.076	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	59	THR	0	-0.019	-0.001	61.720	0.000	0.000	0.000	0.000	0.000	0.000
67	A	60	LEU	0	0.044	0.023	57.208	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	61	ALA	0	-0.014	-0.009	57.118	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	62	ARG	1	0.869	0.931	56.909	0.044	0.044	0.000	0.000	0.000	0.000
70	A	63	ARG	1	0.818	0.888	57.519	0.045	0.045	0.000	0.000	0.000	0.000
71	A	64	ILE	0	0.040	0.024	52.296	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	65	VAL	0	0.032	0.005	48.207	0.000	0.000	0.000	0.000	0.000	0.000
73	A	66	PHE	0	-0.002	0.000	47.272	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	67	GLU	-1	-0.822	-0.907	50.338	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	68	PRO	0	0.025	0.002	52.664	0.001	0.001	0.000	0.000	0.000	0.000
76	A	69	HIS	0	0.066	0.043	51.057	0.003	0.003	0.000	0.000	0.000	0.000
77	A	70	SER	0	0.034	0.027	50.905	0.000	0.000	0.000	0.000	0.000	0.000
78	A	71	VAL	0	-0.002	-0.003	52.894	0.000	0.000	0.000	0.000	0.000	0.000
79	A	72	SER	0	-0.069	-0.043	55.110	0.002	0.002	0.000	0.000	0.000	0.000
80	A	73	ALA	0	0.029	0.014	53.772	0.002	0.002	0.000	0.000	0.000	0.000
81	A	74	ILE	0	0.018	0.007	50.557	0.001	0.001	0.000	0.000	0.000	0.000
82	A	75	VAL	0	0.030	0.005	54.359	0.001	0.001	0.000	0.000	0.000	0.000
83	A	76	SER	0	-0.066	-0.044	58.000	0.002	0.002	0.000	0.000	0.000	0.000
84	A	77	ARG	1	0.868	0.927	53.330	0.055	0.055	0.000	0.000	0.000	0.000
85	A	78	MET	0	0.038	0.011	55.552	0.001	0.001	0.000	0.000	0.000	0.000
86	A	79	GLU	-1	-0.783	-0.854	57.907	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	80	LYS	1	0.822	0.915	58.893	0.049	0.049	0.000	0.000	0.000	0.000
88	A	81	ASP	-1	-0.806	-0.866	55.329	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	82	GLY	0	0.014	0.015	58.927	0.001	0.001	0.000	0.000	0.000	0.000
90	A	83	LEU	0	-0.031	-0.008	56.364	0.001	0.001	0.000	0.000	0.000	0.000
91	A	84	ILE	0	-0.016	-0.016	58.704	0.000	0.000	0.000	0.000	0.000	0.000
92	A	85	ILE	0	0.034	0.022	62.421	0.000	0.000	0.000	0.000	0.000	0.000
93	A	86	LYS	1	0.860	0.910	62.568	0.044	0.044	0.000	0.000	0.000	0.000
94	A	87	THR	0	0.019	0.003	67.298	0.001	0.001	0.000	0.000	0.000	0.000
95	A	88	LYS	1	0.979	0.984	70.429	0.031	0.031	0.000	0.000	0.000	0.000
96	A	89	ASP	-1	-0.801	-0.879	72.483	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	90	LEU	0	0.006	-0.006	74.032	0.000	0.000	0.000	0.000	0.000	0.000
98	A	91	ASP	-1	-0.888	-0.959	77.446	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	92	LYS	1	0.929	0.979	72.059	0.034	0.034	0.000	0.000	0.000	0.000
100	A	93	LYS	1	0.983	0.985	74.545	0.029	0.029	0.000	0.000	0.000	0.000
101	A	94	HIS	0	-0.026	-0.020	71.492	0.000	0.000	0.000	0.000	0.000	0.000
102	A	95	MET	0	-0.031	0.036	69.575	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	96	VAL	0	-0.011	-0.013	66.588	0.001	0.001	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.845	0.901	67.846	0.033	0.033	0.000	0.000	0.000	0.000
105	A	98	ILE	0	-0.040	-0.030	61.677	0.000	0.000	0.000	0.000	0.000	0.000
106	A	99	LYS	1	0.889	0.943	65.455	0.034	0.034	0.000	0.000	0.000	0.000
107	A	100	LEU	0	-0.019	0.002	59.735	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	101	SER	0	-0.015	-0.029	63.018	0.001	0.001	0.000	0.000	0.000	0.000
109	A	102	GLU	-1	-0.865	-0.940	63.576	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	103	LYS	1	0.964	0.984	59.345	0.043	0.043	0.000	0.000	0.000	0.000
111	A	104	ALA	0	-0.026	0.003	59.381	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	105	ILE	0	0.014	0.010	58.986	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	106	ASP	-1	-0.851	-0.919	59.774	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	107	THR	0	-0.086	-0.055	55.043	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	108	PHE	0	0.002	-0.012	53.933	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	109	TYR	0	0.011	0.014	55.282	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	110	GLN	0	-0.016	-0.025	54.100	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	111	ALA	0	0.020	0.005	51.323	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	112	LEU	0	-0.021	-0.013	50.548	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	113	GLU	-1	-0.836	-0.890	51.084	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	114	ILE	0	0.059	0.020	46.954	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	115	SER	0	-0.015	0.005	46.567	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	116	ASN	0	-0.041	-0.029	46.134	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	117	ARG	1	0.859	0.921	45.910	0.050	0.050	0.000	0.000	0.000	0.000
125	A	118	VAL	0	0.026	0.016	41.404	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	119	TYR	0	0.028	0.000	41.496	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	120	LYS	1	0.841	0.914	41.629	0.053	0.053	0.000	0.000	0.000	0.000
128	A	121	GLN	0	0.007	0.009	38.323	0.002	0.002	0.000	0.000	0.000	0.000
129	A	122	MET	0	-0.055	-0.023	37.307	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	123	MET	0	-0.032	-0.010	36.676	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	124	ALA	0	0.022	0.007	37.898	0.002	0.002	0.000	0.000	0.000	0.000
132	A	125	SER	0	-0.023	-0.003	32.826	0.003	0.003	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.010	0.013	33.999	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	127	THR	0	0.025	-0.028	36.478	0.005	0.005	0.000	0.000	0.000	0.000
135	A	128	ARG	1	0.869	0.926	39.405	0.047	0.047	0.000	0.000	0.000	0.000
136	A	129	GLU	-1	-0.820	-0.935	41.000	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	130	GLU	-1	-0.771	-0.855	34.850	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	131	LYS	1	0.815	0.920	39.326	0.067	0.067	0.000	0.000	0.000	0.000
139	A	132	VAL	0	-0.020	-0.007	41.612	0.000	0.000	0.000	0.000	0.000	0.000
140	A	133	GLU	-1	-0.776	-0.880	40.173	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	134	LEU	0	0.053	0.028	37.662	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	135	SER	0	-0.004	0.002	40.736	0.000	0.000	0.000	0.000	0.000	0.000
143	A	136	LYS	1	0.823	0.910	44.376	0.062	0.062	0.000	0.000	0.000	0.000
144	A	137	THR	0	0.007	-0.006	39.934	0.002	0.002	0.000	0.000	0.000	0.000
145	A	138	LEU	0	0.045	0.022	39.499	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	139	THR	0	-0.057	-0.031	43.063	0.001	0.001	0.000	0.000	0.000	0.000
147	A	140	LYS	1	0.862	0.930	43.122	0.070	0.070	0.000	0.000	0.000	0.000
148	A	141	LEU	0	0.063	0.035	39.760	0.001	0.001	0.000	0.000	0.000	0.000
149	A	142	ARG	1	0.906	0.966	44.229	0.062	0.062	0.000	0.000	0.000	0.000
150	A	143	ASN	0	-0.010	-0.012	46.690	0.001	0.001	0.000	0.000	0.000	0.000
151	A	144	HIS	0	0.033	0.026	46.178	0.003	0.003	0.000	0.000	0.000	0.000
152	A	145	THR	0	-0.004	-0.029	43.708	0.000	0.000	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.015	0.005	47.186	0.000	0.000	0.000	0.000	0.000	0.000
154	A	147	PRO	0	0.044	0.009	49.915	0.001	0.001	0.000	0.000	0.000	0.000
155	A	148	LEU	0	0.004	0.018	46.578	0.002	0.002	0.000	0.000	0.000	0.000
156	A	149	THR	0	0.017	0.009	49.200	0.001	0.001	0.000	0.000	0.000	0.000
157	A	150	HIS	0	-0.019	-0.009	49.337	0.003	0.003	0.000	0.000	0.000	0.000
158	A	151	LYS	1	0.847	0.915	53.081	0.061	0.061	0.000	0.000	0.000	0.000
159	A	152	HIS	0	0.063	0.034	57.019	0.001	0.001	0.000	0.000	0.000	0.000
160	A	153	THR	0	0.009	0.008	56.000	0.001	0.001	0.000	0.000	0.000	0.000
161	A	154	LYS	1	0.776	0.894	53.159	0.059	0.059	0.000	0.000	0.000	0.000
162	A	155	THR	0	-0.033	-0.027	57.144	0.002	0.002	0.000	0.000	0.000	0.000
163	A	156	LEU	0	-0.017	0.008	51.370	0.001	0.001	0.000	0.000	0.000	0.000
164	A	157	THR	0	0.011	-0.011	55.180	0.002	0.002	0.000	0.000	0.000	0.000
165	A	158	PRO	0	-0.025	0.011	54.704	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	159	PHE	0	-0.003	-0.020	52.400	0.002	0.002	0.000	0.000	0.000	0.000
167	A	160	LYS	1	0.937	0.966	53.327	0.040	0.040	0.000	0.000	0.000	0.000
168	A	161	TYR	0	0.017	0.014	48.208	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	162	ILE	0	0.060	0.053	51.326	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:LEU)