FMO DATABASE

FMODB ID: MNVVZ

Calculation Name: 2OEQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OEQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L2A5

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	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-817767.238099
FMO2-HF: Nuclear repulsion	770912.955385
FMO2-HF: Total energy	-46854.282714
FMO2-MP2: Total energy	-46988.614267

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
-38.888	-38.762	8.713	-3.87	-4.969	-0.012

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.976 / q_NPA : -0.996

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	LEU	0	0.034	0.020	3.223	-10.635	-8.101	0.030	-1.123	-1.441	0.006
4	A	6	HIS	0	0.072	0.043	2.078	-4.734	-7.256	8.684	-2.726	-3.436	-0.018
5	A	7	ALA	0	0.022	0.016	4.519	-3.290	-3.176	-0.001	-0.021	-0.092	0.000
6	A	8	LEU	0	0.037	0.002	7.167	-2.477	-2.477	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.006	0.006	7.387	-2.006	-2.006	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.957	0.971	8.462	-24.164	-24.164	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.013	-0.004	10.715	-1.691	-1.691	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.039	0.024	12.092	-1.239	-1.239	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.822	-0.888	12.795	15.893	15.893	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.033	-0.013	14.623	-0.380	-0.380	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.009	-0.008	16.454	-0.845	-0.845	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.028	0.018	16.108	-0.780	-0.780	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.797	0.900	16.552	-14.953	-14.953	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.017	-0.015	20.652	-0.578	-0.578	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.057	-0.019	22.238	-0.582	-0.582	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.727	-0.859	24.019	8.995	8.995	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.017	0.007	25.575	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.059	0.029	22.334	-0.191	-0.191	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.040	-0.020	24.681	-0.492	-0.492	0.000	0.000	0.000	0.000
22	A	24	GLN	0	0.021	0.029	27.913	-0.430	-0.430	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.034	0.019	26.267	-0.262	-0.262	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.957	0.977	25.630	-10.202	-10.202	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.749	0.823	29.341	-9.153	-9.153	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.015	0.006	32.323	-0.256	-0.256	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.001	0.012	30.741	-0.187	-0.187	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.907	-0.962	32.531	8.215	8.215	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.862	-0.931	34.787	7.111	7.111	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.005	-0.004	36.187	-0.212	-0.212	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.879	0.936	31.149	-8.826	-8.826	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.895	0.936	37.290	-7.471	-7.471	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.824	-0.883	40.064	6.433	6.433	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.791	-0.896	42.687	6.205	6.205	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.038	-0.026	44.110	0.010	0.010	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.041	0.009	40.961	0.021	0.021	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.089	-0.039	34.319	0.154	0.154	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.864	0.950	40.114	-6.225	-6.225	0.000	0.000	0.000	0.000
39	A	41	MET	0	0.002	-0.018	41.317	0.115	0.115	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.064	0.029	32.435	0.092	0.092	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.019	0.013	37.306	0.135	0.135	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.016	-0.001	38.367	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.032	0.017	36.511	0.035	0.035	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.852	0.893	33.181	-7.868	-7.868	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.810	-0.872	35.318	7.827	7.827	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.043	-0.011	37.682	0.033	0.033	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.002	-0.014	33.964	0.145	0.145	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.003	0.004	30.707	0.154	0.154	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.859	0.928	34.105	-6.873	-6.873	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.013	-0.010	36.350	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	53	HIS	0	0.035	0.017	28.076	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.807	-0.882	33.021	8.001	8.001	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.812	0.880	34.143	-6.966	-6.966	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.018	0.009	33.301	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.064	-0.016	29.250	0.215	0.215	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.771	0.872	32.261	-7.643	-7.643	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.022	-0.014	35.127	-0.169	-0.169	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.059	-0.014	36.857	-0.203	-0.203	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.032	0.017	39.789	0.048	0.048	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.027	-0.033	38.006	0.007	0.007	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.024	0.011	42.608	0.015	0.015	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.056	-0.005	45.187	0.082	0.082	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.816	-0.895	46.399	5.943	5.943	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.778	-0.873	42.689	6.885	6.885	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.003	0.005	40.628	0.056	0.056	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.897	-0.944	42.647	6.067	6.067	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.028	-0.017	44.414	0.093	0.093	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.013	-0.017	39.868	0.031	0.031	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.017	-0.005	41.073	0.155	0.155	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.923	0.985	42.526	-6.042	-6.042	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.031	-0.033	42.326	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.016	0.011	36.122	0.059	0.059	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.017	0.012	41.014	0.061	0.061	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.051	-0.041	43.690	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.025	0.021	39.766	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.088	-0.031	40.014	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.018	-0.015	41.616	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.015	0.005	42.827	0.016	0.016	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.849	-0.947	42.109	6.560	6.560	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.771	0.888	39.719	-6.716	-6.716	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.024	-0.016	36.979	0.224	0.224	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.033	0.028	37.379	0.194	0.194	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.926	0.966	35.250	-7.297	-7.297	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.012	0.017	31.586	0.241	0.241	0.000	0.000	0.000	0.000
85	A	87	MET	0	0.030	0.013	32.448	0.204	0.204	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.005	0.005	32.876	0.161	0.161	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.045	-0.045	30.399	0.180	0.180	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.929	-0.978	27.129	10.030	10.030	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.076	0.055	27.650	0.184	0.184	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.015	-0.004	27.502	0.468	0.468	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.002	0.025	23.556	0.473	0.473	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.023	-0.006	23.731	0.559	0.559	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.003	-0.032	23.657	0.305	0.305	0.000	0.000	0.000	0.000
94	A	96	THR	0	0.005	0.000	22.700	0.218	0.218	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.057	-0.040	18.718	0.517	0.517	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.010	0.002	18.929	0.661	0.661	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.918	-0.962	20.177	10.974	10.974	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.072	-0.026	15.781	0.461	0.461	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.004	-0.017	15.109	0.398	0.398	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.013	0.004	15.784	0.587	0.587	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.003	-0.017	17.130	0.308	0.308	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.027	-0.002	12.158	0.440	0.440	0.000	0.000	0.000	0.000
103	A	105	MET	0	0.007	0.006	13.212	1.298	1.298	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.869	0.935	14.955	-12.723	-12.723	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.048	0.021	13.566	-0.245	-0.245	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.009	0.011	12.997	0.069	0.069	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.811	-0.890	15.447	12.508	12.508	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-1.029	-1.015	18.414	14.462	14.462	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.029	0.002	14.906	-0.381	-0.381	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.006	-0.002	17.079	-0.770	-0.770	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.844	0.926	20.932	-13.237	-13.237	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.052	-0.022	21.842	-0.458	-0.458	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.075	-0.021	21.643	-0.365	-0.365	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)