FMO DATABASE

FMODB ID: LJG89

Calculation Name: 2OYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q87K41

Base Structure: X-ray

Registration Date: 2023-03-13

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

Total energy (hartree)

FMO2-HF: Electronic energy	-625940.936963
FMO2-HF: Nuclear repulsion	590079.855501
FMO2-HF: Total energy	-35861.081462
FMO2-MP2: Total energy	-35965.094282

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
0.144	1.901	-0.021	-0.857	-0.879	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.005

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	3	ILE	0	0.025	0.007	3.855	-0.628	0.891	-0.022	-0.809	-0.688	0.002
4	A	4	LYS	1	0.930	0.981	7.030	-0.861	-0.861	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.895	-0.941	9.466	0.079	0.079	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.063	-0.029	13.063	0.094	0.094	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.017	-0.003	16.015	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.003	-0.006	16.957	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.038	0.012	22.408	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.007	0.001	26.011	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.025	-0.008	23.480	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.007	0.006	24.515	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.021	20.232	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.894	0.951	18.284	-0.094	-0.094	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.023	0.009	14.945	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.009	0.002	11.076	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.007	0.000	9.559	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.044	-0.028	5.553	0.157	0.157	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.011	-0.007	3.741	0.401	0.639	0.001	-0.048	-0.191	0.000
20	A	20	GLN	0	-0.004	-0.017	5.303	-0.406	-0.406	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.011	-0.016	7.764	0.060	0.060	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.026	-0.013	7.723	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.018	0.018	8.731	0.121	0.121	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.897	-0.930	8.087	0.920	0.920	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.013	0.016	9.225	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.028	-0.018	10.108	0.109	0.109	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.026	0.023	12.457	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.043	0.006	14.735	0.037	0.037	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.064	-0.022	17.429	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.003	0.011	21.007	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.023	0.005	24.088	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.018	-0.012	27.301	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.007	0.015	30.702	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.908	-0.953	31.252	0.059	0.059	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.091	-0.054	26.780	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.043	0.019	28.485	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.027	-0.023	22.663	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.012	0.000	24.327	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.023	-0.037	22.472	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.004	-0.001	19.162	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.015	-0.007	18.681	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.015	-0.006	20.773	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.871	-0.936	18.690	0.206	0.206	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.828	0.909	19.275	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.001	0.011	19.184	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.000	-0.030	19.872	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.001	0.002	21.108	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.027	-0.010	18.696	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.931	0.943	22.101	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.013	0.013	25.007	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	-0.024	27.761	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.041	-0.002	23.716	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.026	-0.007	28.425	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.009	0.002	27.806	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.965	1.000	30.759	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.816	0.889	28.341	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.006	0.003	31.123	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.030	-0.013	33.548	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.848	-0.896	33.290	0.053	0.053	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.021	-0.010	36.948	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.952	-0.975	38.498	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.008	-0.012	32.348	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.005	-0.004	32.823	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.067	-0.029	32.220	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.046	0.036	28.061	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.020	-0.008	29.074	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.025	-0.031	26.176	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.024	-0.004	24.623	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.896	-0.931	25.564	0.026	0.026	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.006	0.001	23.268	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.056	-0.021	24.418	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.787	-0.876	23.976	0.076	0.076	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	-0.019	23.163	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.918	-0.954	24.475	0.087	0.087	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.065	0.038	24.297	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.097	-0.058	24.792	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.046	0.034	26.341	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.031	-0.002	26.946	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.021	-0.003	22.993	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.921	-0.946	28.156	0.078	0.078	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.028	-0.025	24.666	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.041	-0.012	29.284	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.040	-0.019	26.973	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.966	0.973	30.172	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.876	-0.936	31.020	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.038	-0.016	26.399	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.012	-0.006	24.312	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.032	-0.009	20.153	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.005	-0.001	17.659	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.014	-0.004	14.148	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.014	-0.001	15.627	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.933	-0.965	14.578	0.103	0.103	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.018	0.001	13.501	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.048	-0.004	15.386	-0.023	-0.023	0.000	0.000	0.000	0.000

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