FMO DATABASE

FMODB ID: 5JJLZ

Calculation Name: 3ER0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ER0

Chain ID: A

ChEMBL ID:

UniProt ID: P23301

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1162034.30399
FMO2-HF: Nuclear repulsion	1104907.718318
FMO2-HF: Total energy	-57126.585671
FMO2-MP2: Total energy	-57288.002551

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:12:ASP)

Summations of interaction energy for fragment #1(A:12:ASP)

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.
59.585	61.704	-0.012	-1.088	-1.018	0.003

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.978 / q_NPA : -1.002

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	14	GLY	0	0.059	0.028	3.871	3.125	5.244	-0.012	-1.088	-1.018	0.003
4	A	15	SER	0	0.020	-0.017	6.369	0.316	0.316	0.000	0.000	0.000	0.000
5	A	16	SER	0	-0.088	-0.022	9.034	-2.175	-2.175	0.000	0.000	0.000	0.000
6	A	17	ALA	0	-0.076	-0.012	12.448	0.274	0.274	0.000	0.000	0.000	0.000
7	A	18	THR	0	-0.007	-0.041	13.759	0.884	0.884	0.000	0.000	0.000	0.000
8	A	19	TYR	0	0.027	-0.015	16.196	-0.590	-0.590	0.000	0.000	0.000	0.000
9	A	20	PRO	0	0.011	0.036	16.181	-0.572	-0.572	0.000	0.000	0.000	0.000
10	A	21	MET	0	0.018	0.014	18.989	-0.739	-0.739	0.000	0.000	0.000	0.000
11	A	22	GLN	0	0.011	0.018	21.879	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	23	CYS	0	-0.065	-0.010	23.203	-0.208	-0.208	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.039	-0.037	24.687	-0.375	-0.375	0.000	0.000	0.000	0.000
14	A	25	ALA	0	-0.071	-0.012	26.713	-0.368	-0.368	0.000	0.000	0.000	0.000
15	A	26	LEU	0	0.022	0.019	23.277	-0.364	-0.364	0.000	0.000	0.000	0.000
16	A	27	ARG	1	1.007	0.991	27.834	-9.077	-9.077	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.885	0.917	29.541	-8.515	-8.515	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.069	-0.045	30.298	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	30	GLY	0	0.046	0.046	27.574	0.147	0.147	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.031	0.008	23.030	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.011	-0.029	20.200	0.086	0.086	0.000	0.000	0.000	0.000
22	A	33	VAL	0	0.031	0.021	14.255	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	34	ILE	0	-0.047	-0.018	17.328	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.836	0.898	14.702	-14.251	-14.251	0.000	0.000	0.000	0.000
25	A	36	SER	0	0.020	0.006	10.250	0.025	0.025	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.871	0.928	13.285	-15.453	-15.453	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.001	0.024	16.549	-0.480	-0.480	0.000	0.000	0.000	0.000
28	A	39	CYS	0	0.001	0.030	19.109	-0.348	-0.348	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.896	0.954	22.466	-10.352	-10.352	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.042	-0.017	24.807	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	42	VAL	0	-0.007	0.000	27.525	-0.346	-0.346	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.903	-0.968	29.863	8.417	8.417	0.000	0.000	0.000	0.000
33	A	44	MET	0	-0.003	0.014	28.589	0.491	0.491	0.000	0.000	0.000	0.000
34	A	45	SER	0	0.017	0.023	30.679	-0.457	-0.457	0.000	0.000	0.000	0.000
35	A	46	THR	0	0.019	-0.018	31.157	0.207	0.207	0.000	0.000	0.000	0.000
36	A	47	SER	0	-0.012	0.026	32.217	-0.353	-0.353	0.000	0.000	0.000	0.000
37	A	48	LYS	1	1.028	0.998	33.301	-7.373	-7.373	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.054	-0.035	31.718	0.205	0.205	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.076	0.038	31.760	0.258	0.258	0.000	0.000	0.000	0.000
40	A	51	LYS	1	0.944	0.990	32.741	-7.756	-7.756	0.000	0.000	0.000	0.000
41	A	52	HIS	0	0.017	0.027	34.685	0.235	0.235	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.043	0.006	34.925	0.014	0.014	0.000	0.000	0.000	0.000
43	A	54	HIS	0	-0.058	-0.039	30.152	0.389	0.389	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.060	0.018	31.384	-0.265	-0.265	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.860	0.953	27.840	-9.491	-9.491	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.056	0.027	26.670	-0.406	-0.406	0.000	0.000	0.000	0.000
47	A	58	HIS	0	-0.088	-0.043	26.508	0.159	0.159	0.000	0.000	0.000	0.000
48	A	59	LEU	0	0.013	-0.006	23.448	-0.328	-0.328	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.010	-0.004	25.752	0.281	0.281	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.011	-0.006	24.034	-0.267	-0.267	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.031	0.044	24.901	0.175	0.175	0.000	0.000	0.000	0.000
52	A	63	ASP	-1	-0.770	-0.891	21.217	13.474	13.474	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.052	-0.048	21.077	-0.466	-0.466	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.034	0.027	18.674	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.060	-0.042	22.119	-0.515	-0.515	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.066	0.027	24.538	-0.568	-0.568	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.903	0.941	23.057	-11.890	-11.890	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.879	0.930	24.035	-9.591	-9.591	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.006	-0.003	19.523	0.129	0.129	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.843	-0.900	23.423	9.702	9.702	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.822	-0.919	20.200	14.178	14.178	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.024	-0.002	23.002	-0.604	-0.604	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.031	0.022	21.471	0.499	0.499	0.000	0.000	0.000	0.000
64	A	75	PRO	0	-0.028	-0.028	22.963	-0.517	-0.517	0.000	0.000	0.000	0.000
65	A	76	SER	0	0.017	-0.018	25.145	0.268	0.268	0.000	0.000	0.000	0.000
66	A	77	THR	0	-0.008	-0.017	26.367	0.209	0.209	0.000	0.000	0.000	0.000
67	A	78	HIS	0	0.048	0.023	18.219	-0.164	-0.164	0.000	0.000	0.000	0.000
68	A	79	ASN	0	0.042	0.018	19.430	-0.888	-0.888	0.000	0.000	0.000	0.000
69	A	80	MET	0	-0.018	0.006	17.860	0.692	0.692	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.836	-0.905	13.683	20.700	20.700	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.055	-0.025	17.396	-0.286	-0.286	0.000	0.000	0.000	0.000
72	A	83	PRO	0	0.018	0.027	17.897	0.614	0.614	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.024	-0.021	18.675	-0.775	-0.775	0.000	0.000	0.000	0.000
74	A	85	VAL	0	0.013	0.003	20.498	0.293	0.293	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.936	0.975	19.530	-15.649	-15.649	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.885	0.937	24.590	-10.974	-10.974	0.000	0.000	0.000	0.000
77	A	88	ASN	0	0.008	0.010	25.497	0.190	0.190	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.852	-0.942	28.687	9.839	9.839	0.000	0.000	0.000	0.000
79	A	90	TYR	0	-0.004	0.015	26.171	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	91	GLN	0	-0.005	-0.001	31.833	-0.143	-0.143	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.051	0.013	32.670	0.231	0.231	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.062	-0.037	34.364	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.842	-0.929	34.541	8.132	8.132	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.049	0.002	32.851	0.312	0.312	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.961	-0.961	31.907	9.103	9.103	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.906	-0.965	31.759	9.730	9.730	0.000	0.000	0.000	0.000
87	A	98	GLY	0	-0.023	-0.039	28.821	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	99	PHE	0	-0.069	-0.084	27.057	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.071	0.022	27.572	0.372	0.372	0.000	0.000	0.000	0.000
90	A	101	SER	0	0.074	0.044	29.488	-0.419	-0.419	0.000	0.000	0.000	0.000
91	A	102	LEU	0	-0.096	-0.070	27.876	0.252	0.252	0.000	0.000	0.000	0.000
92	A	103	MET	0	-0.013	0.023	31.058	-0.278	-0.278	0.000	0.000	0.000	0.000
93	A	104	ASN	0	-0.044	-0.046	29.057	0.508	0.508	0.000	0.000	0.000	0.000
94	A	105	MET	0	-0.034	-0.032	32.247	-0.241	-0.241	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-1.010	-0.993	31.273	9.885	9.885	0.000	0.000	0.000	0.000
96	A	107	GLY	0	0.021	0.009	31.323	-0.218	-0.218	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.944	-0.984	28.730	10.424	10.424	0.000	0.000	0.000	0.000
98	A	109	THR	0	-0.021	0.019	25.924	0.038	0.038	0.000	0.000	0.000	0.000
99	A	110	LYS	1	0.704	0.812	22.550	-13.612	-13.612	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.911	-0.932	24.346	11.911	11.911	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.834	-0.921	21.578	13.633	13.633	0.000	0.000	0.000	0.000
102	A	113	VAL	0	-0.013	-0.012	22.752	-0.475	-0.475	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.909	0.927	23.551	-12.050	-12.050	0.000	0.000	0.000	0.000
104	A	115	ALA	0	-0.058	-0.036	26.058	-0.263	-0.263	0.000	0.000	0.000	0.000
105	A	116	PRO	0	0.083	0.037	27.853	-0.116	-0.116	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.855	-0.931	26.862	11.424	11.424	0.000	0.000	0.000	0.000
107	A	118	GLY	0	-0.043	-0.065	30.229	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.914	-0.962	33.389	8.585	8.585	0.000	0.000	0.000	0.000
109	A	120	LEU	0	-0.003	0.016	31.305	-0.155	-0.155	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.023	0.041	33.625	0.016	0.016	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.893	-0.939	34.295	8.339	8.339	0.000	0.000	0.000	0.000
112	A	123	SER	0	0.007	-0.015	37.335	-0.206	-0.206	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.084	-0.021	32.725	-0.119	-0.119	0.000	0.000	0.000	0.000
114	A	125	GLN	0	0.011	-0.014	34.766	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	126	THR	0	-0.007	-0.028	38.197	-0.182	-0.182	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.008	0.018	39.643	-0.172	-0.172	0.000	0.000	0.000	0.000
117	A	128	PHE	0	-0.062	0.018	38.372	-0.126	-0.126	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.858	-0.951	40.875	7.646	7.646	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-1.113	-1.030	43.177	6.605	6.605	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.038	-0.061	44.498	-0.182	-0.182	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.708	0.854	42.881	-7.168	-7.168	0.000	0.000	0.000	0.000
122	A	133	ASP	-1	-0.772	-0.842	40.708	7.487	7.487	0.000	0.000	0.000	0.000
123	A	134	LEU	0	0.056	0.028	37.359	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	135	MET	0	-0.054	-0.015	35.170	0.099	0.099	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.040	0.009	30.384	-0.105	-0.105	0.000	0.000	0.000	0.000
126	A	137	THR	0	-0.026	-0.004	30.057	0.261	0.261	0.000	0.000	0.000	0.000
127	A	138	ILE	0	0.020	0.013	23.785	0.011	0.011	0.000	0.000	0.000	0.000
128	A	139	ILE	0	-0.048	-0.031	23.969	0.037	0.037	0.000	0.000	0.000	0.000
129	A	140	SER	0	0.008	-0.024	20.224	0.335	0.335	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.002	0.011	17.643	-0.133	-0.133	0.000	0.000	0.000	0.000
131	A	142	MET	0	-0.083	-0.036	13.232	0.271	0.271	0.000	0.000	0.000	0.000
132	A	143	GLY	0	-0.004	0.007	13.621	0.190	0.190	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.826	-0.889	14.591	15.982	15.982	0.000	0.000	0.000	0.000
134	A	145	GLU	-1	-0.822	-0.923	16.639	13.815	13.815	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.015	0.005	20.390	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.043	0.038	23.889	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	148	ILE	0	-0.071	-0.043	27.522	0.139	0.139	0.000	0.000	0.000	0.000
138	A	149	SER	0	-0.043	-0.018	29.938	-0.237	-0.237	0.000	0.000	0.000	0.000
139	A	150	PHE	0	0.079	0.057	33.039	0.229	0.229	0.000	0.000	0.000	0.000
140	A	151	LYS	1	0.845	0.922	35.776	-8.264	-8.264	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.841	-0.931	38.748	7.523	7.523	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.026	-0.009	41.407	0.041	0.041	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.010	-0.016	42.559	-0.156	-0.156	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.941	0.982	45.497	-6.592	-6.592	0.000	0.000	0.000	0.000
145	A	156	THR	0	-0.023	-0.028	46.800	-0.172	-0.172	0.000	0.000	0.000	0.000
146	A	157	ASP	-1	-0.942	-0.955	46.647	6.327	6.327	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)