FMO DATABASE

FMODB ID: KG8M3

Calculation Name: 1OUZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OUZ

Chain ID: B

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:

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-550184.42466
FMO2-HF: Nuclear repulsion	513043.917379
FMO2-HF: Total energy	-37140.507281
FMO2-MP2: Total energy	-37248.750227

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-19.328	-11.513	16.053	-7.204	-16.66	-0.043

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : 0.012

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	B	3	LYS	1	0.967	0.975	2.918	-1.180	2.131	0.257	-1.835	-1.733	0.003
4	B	4	SER	0	0.052	0.023	5.200	0.613	0.797	-0.001	-0.009	-0.172	0.000
5	B	5	GLU	-1	-0.725	-0.839	2.472	-9.009	-5.536	3.682	-3.276	-3.880	-0.035
6	B	6	LEU	0	-0.071	-0.041	2.474	0.507	2.035	4.511	-1.667	-4.371	-0.005
7	B	7	ILE	0	-0.005	-0.005	3.636	1.601	0.629	0.039	1.352	-0.418	-0.001
8	B	8	GLU	-1	-0.885	-0.940	6.247	-0.189	-0.189	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.890	0.949	2.670	-10.567	-10.276	7.565	-1.769	-6.086	-0.005
10	B	10	LEU	0	-0.009	-0.008	6.192	-0.461	-0.461	0.000	0.000	0.000	0.000
11	B	11	ALA	0	-0.036	-0.034	8.303	-0.294	-0.294	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.051	-0.024	9.762	-0.155	-0.155	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.071	-0.033	7.937	0.392	0.392	0.000	0.000	0.000	0.000
14	B	14	GLN	0	-0.015	-0.003	12.152	-0.258	-0.258	0.000	0.000	0.000	0.000
15	B	15	SER	0	0.068	0.040	14.395	-0.041	-0.041	0.000	0.000	0.000	0.000
16	B	16	HIS	0	-0.045	-0.024	17.234	-0.111	-0.111	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.007	-0.004	14.928	-0.049	-0.049	0.000	0.000	0.000	0.000
18	B	18	PRO	0	0.035	0.023	16.335	0.044	0.044	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.080	0.030	13.546	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.815	0.890	13.971	0.186	0.186	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.048	0.022	16.023	-0.054	-0.054	0.000	0.000	0.000	0.000
22	B	22	VAL	0	0.005	0.008	10.414	-0.055	-0.055	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.830	-0.901	11.315	-0.539	-0.539	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.841	-0.920	12.395	-0.358	-0.358	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.035	0.021	13.107	-0.069	-0.069	0.000	0.000	0.000	0.000
26	B	26	VAL	0	-0.010	-0.002	7.350	-0.111	-0.111	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.784	0.868	10.388	0.545	0.545	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.886	-0.940	12.295	-0.339	-0.339	0.000	0.000	0.000	0.000
29	B	29	MET	0	0.074	0.028	10.378	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.079	-0.046	7.450	-0.115	-0.115	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.914	-0.948	11.836	-0.655	-0.655	0.000	0.000	0.000	0.000
32	B	32	HIS	0	0.019	0.030	15.155	0.017	0.017	0.000	0.000	0.000	0.000
33	B	33	MET	0	-0.052	-0.028	10.862	0.002	0.002	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.025	-0.015	15.042	0.017	0.017	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.034	0.005	16.443	0.052	0.052	0.000	0.000	0.000	0.000
36	B	36	THR	0	-0.003	-0.011	18.353	0.045	0.045	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.049	-0.035	15.872	0.023	0.023	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.063	-0.026	19.932	0.023	0.023	0.000	0.000	0.000	0.000
39	B	39	GLN	0	-0.013	-0.002	22.205	0.016	0.016	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.056	-0.015	23.554	0.028	0.028	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.977	-0.970	22.724	-0.177	-0.177	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.912	0.938	20.449	0.143	0.143	0.000	0.000	0.000	0.000
43	B	43	ILE	0	0.030	0.022	14.779	0.017	0.017	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.029	-0.032	17.930	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.043	0.033	12.409	0.029	0.029	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.997	0.989	15.025	-0.057	-0.057	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.019	0.015	15.294	0.031	0.031	0.000	0.000	0.000	0.000
48	B	48	PHE	0	0.049	0.019	7.243	0.055	0.055	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.050	0.013	12.363	-0.030	-0.030	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.078	-0.025	14.424	0.027	0.027	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.048	0.025	10.629	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.021	-0.009	16.887	0.057	0.057	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.065	0.030	19.913	-0.046	-0.046	0.000	0.000	0.000	0.000
54	B	54	HIS	0	-0.054	-0.019	22.595	0.031	0.031	0.000	0.000	0.000	0.000
55	B	55	TYR	0	0.072	0.029	24.840	-0.019	-0.019	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.814	0.910	23.302	0.317	0.317	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.073	0.029	29.123	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	PRO	0	0.026	0.030	32.030	-0.013	-0.013	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.929	0.959	27.687	0.276	0.276	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.009	-0.013	34.314	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	61	GLY	0	-0.072	-0.026	32.054	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	ARG	1	0.915	0.934	31.515	0.190	0.190	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.060	0.045	30.661	-0.032	-0.032	0.000	0.000	0.000	0.000
64	B	64	PRO	0	-0.017	-0.026	26.988	0.013	0.013	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.945	0.992	27.484	0.309	0.309	0.000	0.000	0.000	0.000
66	B	66	THR	0	-0.012	-0.049	31.099	0.006	0.006	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.003	0.013	33.803	0.013	0.013	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.843	-0.882	35.461	-0.182	-0.182	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.914	0.937	35.158	0.142	0.142	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.006	0.002	31.957	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.839	-0.899	34.376	-0.185	-0.185	0.000	0.000	0.000	0.000
72	B	72	LEU	0	-0.104	-0.042	29.487	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.816	-0.913	32.936	-0.194	-0.194	0.000	0.000	0.000	0.000
74	B	74	GLY	0	-0.057	-0.011	31.535	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.956	0.968	24.460	0.390	0.390	0.000	0.000	0.000	0.000
76	B	76	TYR	0	0.053	0.015	24.714	0.016	0.016	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.060	-0.023	21.414	-0.029	-0.029	0.000	0.000	0.000	0.000
78	B	78	PRO	0	0.083	0.033	16.963	0.041	0.041	0.000	0.000	0.000	0.000
79	B	79	HIS	0	-0.025	-0.006	18.234	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	80	PHE	0	0.043	0.024	11.444	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.942	0.974	15.978	0.160	0.160	0.000	0.000	0.000	0.000
82	B	82	PRO	0	0.030	0.017	13.127	0.030	0.030	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.004	0.000	13.923	0.033	0.033	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.775	0.864	15.416	-0.159	-0.159	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.803	-0.882	12.912	0.460	0.460	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.006	0.013	8.860	0.060	0.060	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.867	0.920	12.438	0.028	0.028	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.813	-0.904	15.170	0.232	0.232	0.000	0.000	0.000	0.000
89	B	89	ARG	1	0.878	0.921	9.737	-0.831	-0.831	0.000	0.000	0.000	0.000
90	B	90	ALA	0	-0.027	0.007	11.084	0.111	0.111	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.037	-0.025	12.375	0.014	0.014	0.000	0.000	0.000	0.000
92	B	92	ILE	0	0.050	0.027	14.245	0.010	0.010	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.013	0.022	16.879	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.057	-0.038	20.347	-0.051	-0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)