FMO DATABASE

FMODB ID: 5J13Z

Calculation Name: 4OI3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OI3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FCE4

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	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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-513451.112546
FMO2-HF: Nuclear repulsion	481726.607919
FMO2-HF: Total energy	-31724.504628
FMO2-MP2: Total energy	-31816.231402

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-10.844	-8.31	11.964	-6.657	-7.84	-0.036

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / 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

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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	4	PHE	0	-0.019	-0.013	2.281	-0.452	2.060	1.772	-1.752	-2.532	0.004
4	A	5	MET	0	0.007	0.019	6.197	0.137	0.137	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.828	-0.911	9.829	-0.770	-0.770	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.009	-0.008	12.240	0.036	0.036	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.824	0.918	15.472	0.549	0.549	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.862	0.900	18.505	0.306	0.306	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.041	0.025	22.290	0.004	0.004	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.039	-0.017	22.646	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.020	-0.016	25.962	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.022	-0.021	29.031	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.046	0.001	24.198	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.024	0.000	28.420	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.054	0.013	26.882	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.920	-0.965	26.408	-0.210	-0.210	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.023	0.006	26.815	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.027	0.022	20.591	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.007	0.002	22.021	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.028	-0.014	22.441	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.001	0.001	20.885	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.057	0.024	14.965	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.026	-0.026	17.945	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.031	-0.006	19.800	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.759	-0.856	14.719	-0.614	-0.614	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.018	-0.011	14.538	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.081	-0.028	16.294	0.017	0.017	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.038	-0.032	16.372	0.044	0.044	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.753	-0.861	11.438	-0.899	-0.899	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.954	0.977	11.491	0.204	0.204	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.953	-0.972	12.524	-0.246	-0.246	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.832	-0.884	9.954	-0.305	-0.305	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.083	-0.043	6.449	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.013	-0.009	6.614	-0.383	-0.383	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.083	-0.047	7.427	0.431	0.431	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.001	-0.025	8.695	-0.424	-0.424	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.924	-0.957	7.617	-1.712	-1.712	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.053	-0.041	11.811	0.269	0.269	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.026	0.018	14.335	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	41	TRP	0	-0.035	-0.016	13.564	0.057	0.057	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.007	-0.003	19.648	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.796	-0.857	22.399	-0.196	-0.196	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.003	-0.009	24.996	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.040	-0.004	27.827	0.013	0.013	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.069	-0.067	25.367	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.009	0.001	25.910	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.063	-0.036	19.937	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.024	-0.020	18.408	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.006	0.000	15.554	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.020	-0.011	13.407	0.068	0.068	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.033	0.021	8.575	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.018	-0.017	7.963	0.104	0.104	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.833	-0.898	2.789	-4.012	-3.191	0.092	-0.287	-0.626	-0.001
54	A	55	GLY	0	0.029	0.006	2.731	1.767	2.825	0.068	-0.484	-0.642	0.002
55	A	56	PRO	0	-0.030	-0.001	1.877	-6.051	-9.490	9.498	-3.483	-2.575	-0.035
56	A	57	SER	0	0.008	-0.009	3.755	0.600	1.080	0.015	-0.107	-0.388	-0.001
57	A	58	ALA	0	0.094	0.045	4.703	-0.325	-0.333	-0.001	-0.001	0.010	0.000
58	A	59	GLU	-1	-0.946	-0.983	6.986	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.009	-0.001	7.273	0.055	0.055	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.030	0.025	6.496	0.119	0.119	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.005	-0.019	9.219	0.148	0.148	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.838	0.910	10.574	0.386	0.386	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.028	0.010	11.326	0.076	0.076	0.000	0.000	0.000	0.000
64	A	65	HIS	1	0.775	0.844	12.954	0.817	0.817	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.998	-0.996	15.528	-0.223	-0.223	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.810	0.886	14.414	0.383	0.383	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.019	0.009	17.745	0.036	0.036	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.014	0.005	19.583	0.025	0.025	0.000	0.000	0.000	0.000
69	A	70	HIS	0	-0.093	-0.064	17.700	0.067	0.067	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.928	0.977	15.602	0.287	0.287	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.016	0.000	13.951	0.030	0.030	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.856	-0.931	16.058	-0.280	-0.280	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.867	-0.909	14.496	-0.289	-0.289	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.037	-0.029	8.023	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.036	-0.008	8.883	0.133	0.133	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.900	-0.953	2.649	-0.521	0.589	0.520	-0.543	-1.087	-0.005
77	A	78	VAL	0	-0.079	-0.050	5.005	0.413	0.413	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.032	0.018	5.124	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.066	-0.026	6.044	0.183	0.183	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.031	0.010	9.188	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.020	-0.002	11.135	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)