FMO DATABASE

FMODB ID: 5JY8Z

Calculation Name: 1OUZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OUZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6X7

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-580065.85275
FMO2-HF: Nuclear repulsion	542600.594519
FMO2-HF: Total energy	-37465.258232
FMO2-MP2: Total energy	-37576.495184

3D Structure Molmil

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.
-4.331	-2.185	-0.008	-1.15	-0.988	0.005

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 : 0.016 / 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

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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	THR	0	0.021	0.002	3.805	0.527	2.593	-0.008	-1.053	-1.006	0.005
4	A	5	LYS	1	0.973	0.968	6.053	1.035	1.035	0.000	0.000	0.000	0.000
5	A	6	ALA	0	-0.009	0.032	8.355	0.238	0.238	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.864	-0.935	4.006	-7.057	-6.977	0.000	-0.097	0.018	0.000
7	A	8	MET	0	-0.055	-0.035	8.723	0.390	0.390	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.019	-0.043	10.844	0.256	0.256	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.928	-0.949	11.439	-0.725	-0.725	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.032	0.003	10.355	0.262	0.262	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.071	-0.028	13.983	0.128	0.128	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.044	-0.025	16.258	0.104	0.104	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.870	-0.937	15.054	-0.614	-0.614	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.850	0.924	14.210	0.632	0.632	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.046	-0.025	19.184	0.047	0.047	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.038	0.046	20.817	0.030	0.030	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.029	-0.007	20.063	0.030	0.030	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.013	-0.025	21.303	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.969	0.975	17.235	0.542	0.542	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.936	0.975	18.962	0.237	0.237	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.780	-0.868	20.748	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.023	-0.009	17.179	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.958	0.982	16.011	0.443	0.443	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.978	-1.004	16.743	-0.333	-0.333	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.050	0.024	18.850	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.032	-0.004	12.281	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.886	-0.955	15.350	-0.442	-0.442	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.066	0.024	16.382	0.038	0.038	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.024	0.004	12.990	0.044	0.044	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.024	-0.031	10.081	0.022	0.022	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.867	-0.920	15.643	-0.176	-0.176	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.911	-0.961	18.784	-0.150	-0.150	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.063	-0.028	15.228	0.032	0.032	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.791	0.874	14.954	0.315	0.315	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.994	1.012	19.374	0.186	0.186	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.061	0.030	22.360	0.019	0.019	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.060	-0.033	18.311	0.021	0.021	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.960	-0.978	22.664	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.111	-0.050	24.536	0.013	0.013	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.076	-0.047	26.249	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.928	-0.951	25.672	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.121	-0.085	23.910	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.052	0.035	19.284	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.927	0.953	20.936	0.060	0.060	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.039	0.030	16.528	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.042	0.008	19.570	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.029	-0.016	20.023	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.029	-0.015	11.003	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.018	-0.013	16.969	0.040	0.040	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.018	0.015	18.048	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.031	0.011	13.759	0.025	0.025	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.810	-0.887	19.212	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.042	0.034	21.687	0.015	0.015	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.914	0.952	23.947	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.769	-0.872	25.795	0.010	0.010	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.842	0.917	24.080	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.088	0.041	28.680	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.028	0.005	30.494	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.926	0.971	24.864	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.038	0.022	31.594	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.008	-0.014	29.742	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.980	0.996	29.084	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.029	0.029	28.352	0.019	0.019	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.041	-0.040	24.469	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.921	0.979	23.567	-0.198	-0.198	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.083	0.041	28.205	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.007	0.000	31.906	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.981	-0.987	32.903	0.075	0.075	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.919	-0.958	32.748	0.094	0.094	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.012	-0.002	30.475	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.053	-0.006	31.693	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.017	-0.030	26.457	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.040	0.016	29.063	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.016	0.006	28.767	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.887	0.942	23.321	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.945	0.977	24.767	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.078	-0.033	20.896	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.078	0.040	17.694	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.127	-0.062	18.181	0.026	0.026	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.082	0.029	13.900	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.878	0.940	17.064	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.015	0.024	15.643	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.059	0.021	17.660	0.009	0.009	0.000	0.000	0.000	0.000
84	A	85	GLN	0	0.030	-0.004	19.381	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	LYS	1	1.004	1.010	19.811	0.075	0.075	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.012	0.008	13.035	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.928	0.951	16.315	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.019	0.009	17.966	0.020	0.020	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.879	0.944	14.645	0.121	0.121	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.024	-0.010	12.588	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.945	-0.961	14.806	0.187	0.187	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.019	0.019	17.323	0.036	0.036	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.050	-0.022	11.703	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.031	0.014	12.663	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.051	-0.018	8.929	0.104	0.104	0.000	0.000	0.000	0.000

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