FMO DATABASE

FMODB ID: YV5Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-514421.278708
FMO2-HF: Nuclear repulsion	482696.625566
FMO2-HF: Total energy	-31724.653142
FMO2-MP2: Total energy	-31816.403269

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.
-10.765	-6.829	7.829	-5.199	-6.567	-0.032

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 : 0.012 / q_NPA : 0.013

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	-0.028	-0.022	2.469	-0.365	2.088	1.553	-1.629	-2.377	0.002
4	A	5	MET	0	0.012	0.025	6.355	0.147	0.147	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.822	-0.914	10.004	-0.817	-0.817	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.005	-0.012	12.445	0.047	0.047	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.850	0.933	16.003	0.543	0.543	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.863	0.908	18.606	0.310	0.310	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.042	0.027	22.853	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.021	-0.003	23.069	0.017	0.017	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.022	-0.024	26.389	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.033	-0.023	29.436	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.054	-0.005	24.712	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.016	-0.042	28.924	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.047	0.010	27.002	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.869	-0.919	26.498	-0.218	-0.218	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.026	0.016	27.083	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.028	0.021	20.893	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.014	0.007	22.223	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.035	-0.018	22.661	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.001	0.002	20.908	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.049	0.023	15.439	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.039	-0.035	18.344	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.041	-0.014	20.285	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.752	-0.849	15.068	-0.648	-0.648	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.012	-0.007	15.091	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.056	-0.014	16.823	0.018	0.018	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.045	-0.041	16.518	0.044	0.044	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.754	-0.866	11.562	-0.934	-0.934	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.854	0.909	11.432	0.276	0.276	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.888	-0.922	12.565	-0.325	-0.325	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.806	-0.871	10.006	-0.415	-0.415	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.094	-0.050	6.326	0.124	0.124	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.005	-0.005	6.683	-0.477	-0.477	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.073	-0.046	7.805	0.431	0.431	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.004	-0.018	9.049	-0.392	-0.392	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.904	-0.952	8.293	-1.512	-1.512	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.058	-0.036	12.204	0.265	0.265	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.033	0.016	14.535	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	41	TRP	0	-0.038	-0.017	13.877	0.055	0.055	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.002	-0.007	20.066	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.791	-0.852	22.783	-0.191	-0.191	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.000	-0.005	25.611	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.037	-0.008	28.333	0.012	0.012	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.077	-0.068	25.735	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.000	0.005	26.504	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.070	-0.034	20.424	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.011	-0.018	18.973	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.004	-0.002	15.823	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.021	-0.012	13.896	0.073	0.073	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.011	0.003	8.905	0.017	0.017	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.030	-0.012	8.325	0.124	0.124	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.819	-0.890	3.068	-3.479	-2.906	0.027	-0.173	-0.428	-0.001
54	A	55	GLY	0	0.021	0.002	2.968	1.745	2.499	0.022	-0.315	-0.461	0.001
55	A	56	PRO	0	-0.040	-0.004	1.979	-6.984	-8.193	6.044	-2.631	-2.205	-0.030
56	A	57	SER	0	-0.030	-0.049	4.071	0.716	1.048	0.003	-0.056	-0.280	0.000
57	A	58	ALA	0	0.083	0.043	4.874	-0.302	-0.305	-0.001	-0.001	0.006	0.000
58	A	59	GLU	-1	-0.822	-0.888	7.000	-0.274	-0.274	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.015	0.014	7.402	0.080	0.080	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.016	0.012	6.652	0.136	0.136	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.018	-0.024	9.372	0.175	0.175	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.795	0.871	10.454	0.513	0.513	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.058	0.001	11.408	0.081	0.081	0.000	0.000	0.000	0.000
64	A	65	HIS	1	0.795	0.857	13.421	0.862	0.862	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.994	-0.998	15.739	-0.264	-0.264	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.806	0.883	14.494	0.455	0.455	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.022	0.009	17.952	0.038	0.038	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.011	0.005	19.816	0.029	0.029	0.000	0.000	0.000	0.000
69	A	70	HIS	0	-0.096	-0.058	18.022	0.073	0.073	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.932	0.963	16.324	0.306	0.306	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.016	0.007	14.189	0.031	0.031	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.879	-0.934	16.320	-0.287	-0.287	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.863	-0.908	14.732	-0.302	-0.302	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.039	-0.034	8.271	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.048	-0.019	9.310	0.131	0.131	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.902	-0.953	3.084	-0.558	0.427	0.182	-0.388	-0.778	-0.004
77	A	78	VAL	0	-0.063	-0.036	5.230	0.398	0.398	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.019	0.018	4.684	-0.171	-0.120	-0.001	-0.006	-0.044	0.000
79	A	80	LEU	0	-0.057	-0.033	6.012	0.253	0.253	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.012	0.007	9.469	-0.146	-0.146	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.014	-0.001	11.506	0.064	0.064	0.000	0.000	0.000	0.000

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