FMO DATABASE

FMODB ID: 9G7J2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-626660.419377
FMO2-HF: Nuclear repulsion	590799.047379
FMO2-HF: Total energy	-35861.371997
FMO2-MP2: Total energy	-35965.394796

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.
1.173	2.904	-0.02	-0.834	-0.877	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 : -0.008 / 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	A	3	ILE	0	0.030	0.010	3.855	-0.397	1.118	-0.021	-0.796	-0.698	0.002
4	A	4	LYS	1	0.888	0.948	7.022	-0.893	-0.893	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.877	-0.933	9.446	0.049	0.049	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.046	-0.011	13.046	0.112	0.112	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.040	0.008	15.993	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.010	-0.008	17.057	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.042	0.012	22.386	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.004	0.002	25.997	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.038	-0.017	23.464	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.013	0.013	24.501	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.032	0.019	20.245	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.873	0.951	18.338	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.030	0.009	14.901	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.005	0.005	11.112	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.010	0.000	9.541	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.042	-0.026	5.561	0.129	0.129	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.005	-0.001	3.795	1.055	1.271	0.001	-0.038	-0.179	0.000
20	A	20	GLN	0	0.003	-0.006	5.306	-0.435	-0.435	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.009	-0.012	7.766	0.050	0.050	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.026	-0.015	7.718	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.015	0.003	8.788	0.126	0.126	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.895	-0.935	8.465	1.114	1.114	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.001	0.007	9.208	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.019	-0.011	10.092	0.112	0.112	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.017	0.019	12.442	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.046	0.008	14.728	0.034	0.034	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.064	-0.022	17.420	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.002	0.013	20.998	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.019	0.005	24.077	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.013	-0.011	27.290	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.005	0.014	30.690	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.903	-0.944	31.220	0.062	0.062	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.082	-0.048	26.754	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.037	0.018	28.477	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.015	-0.017	22.197	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.022	0.006	24.354	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.046	-0.048	22.598	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.002	0.003	19.634	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.010	-0.004	18.783	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.015	-0.006	20.891	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.830	-0.911	19.107	0.254	0.254	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.733	0.848	19.256	-0.115	-0.115	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.003	0.015	19.171	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.014	-0.037	19.906	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.004	0.009	21.102	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.026	-0.012	18.666	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.923	0.943	22.101	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.015	0.013	25.008	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.007	-0.027	27.759	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.039	0.001	23.686	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.026	-0.011	28.414	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.005	0.000	27.968	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.881	0.955	30.742	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.788	0.867	28.330	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.010	0.006	31.276	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.027	-0.010	33.523	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.811	-0.875	33.228	0.062	0.062	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.002	0.002	36.927	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.942	-0.966	38.535	0.041	0.041	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.003	-0.003	32.131	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.014	-0.008	32.780	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.054	-0.026	32.207	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.032	0.029	28.125	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.031	-0.010	29.067	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.030	-0.034	26.173	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.028	-0.007	24.624	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.887	-0.917	25.563	0.036	0.036	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.027	0.007	23.305	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.053	-0.016	24.402	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.770	-0.852	24.102	0.097	0.097	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.005	-0.002	23.233	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.841	-0.891	24.452	0.102	0.102	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.065	0.031	24.424	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.132	-0.075	24.911	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.008	-0.013	26.468	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.026	0.001	27.074	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.014	0.000	22.891	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.918	-0.953	28.132	0.084	0.084	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.028	-0.024	24.678	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.048	-0.024	29.266	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.046	-0.022	26.957	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.967	0.976	30.159	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.870	-0.938	30.983	0.031	0.031	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.043	-0.016	26.480	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.008	-0.010	24.331	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.036	-0.010	20.191	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.002	-0.002	17.921	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.007	-0.007	14.362	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.007	0.004	15.619	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.860	-0.929	14.563	0.149	0.149	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.035	-0.037	13.869	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.035	0.003	15.376	-0.028	-0.028	0.000	0.000	0.000	0.000

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