FMO DATABASE

FMODB ID: M3Y7Z

Calculation Name: 2ZYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZVI1

Base Structure: X-ray

Registration Date: 2023-06-20

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-670346.22059
FMO2-HF: Nuclear repulsion	632384.189205
FMO2-HF: Total energy	-37962.031385
FMO2-MP2: Total energy	-38072.234953

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:MET)

Summations of interaction energy for fragment #1(A: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.
3.312	4.897	-0.009	-0.729	-0.848	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.007

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	VAL	0	0.000	-0.014	3.881	-0.418	1.167	-0.009	-0.729	-0.848	0.003
4	A	4	LEU	0	0.051	0.031	5.714	0.796	0.796	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.021	-0.041	6.263	0.631	0.631	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.801	-0.914	4.861	-0.635	-0.635	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.055	-0.020	6.902	0.580	0.580	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.028	0.021	10.319	0.228	0.228	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.013	-0.006	6.781	0.201	0.201	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.881	0.943	7.887	1.559	1.559	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.749	-0.811	12.012	-0.325	-0.325	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.021	0.029	14.382	0.089	0.089	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.857	0.923	8.759	0.721	0.721	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.094	-0.055	15.561	0.064	0.064	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.836	0.888	17.695	0.388	0.388	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.001	0.009	19.504	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.037	-0.018	17.681	0.025	0.025	0.000	0.000	0.000	0.000
18	A	18	LYN	0	-0.016	0.012	14.397	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.011	-0.021	11.581	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.066	-0.034	14.973	0.045	0.045	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.878	-0.956	14.419	0.202	0.202	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.047	-0.028	6.981	-0.146	-0.146	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.026	-0.011	11.797	0.091	0.091	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.862	-0.925	12.005	0.384	0.384	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.797	-0.882	7.795	-0.421	-0.421	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.801	0.889	8.642	0.538	0.538	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.034	0.002	10.815	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.005	-0.006	11.695	0.059	0.059	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.033	0.031	13.808	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.014	-0.011	15.717	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.829	-0.876	17.619	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.910	0.941	20.910	0.144	0.144	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.782	0.893	23.526	0.105	0.105	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.800	-0.871	25.450	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.848	0.882	22.003	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.035	-0.039	20.171	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.021	0.013	17.360	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.005	-0.009	15.291	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.015	-0.005	14.468	0.030	0.030	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.020	-0.008	10.616	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.042	-0.023	13.418	0.046	0.046	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.015	10.357	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.798	-0.889	13.809	-0.472	-0.472	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.003	-0.002	15.899	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.065	-0.025	12.314	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.949	-0.965	15.636	-0.212	-0.212	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.008	-0.009	16.000	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.020	0.026	18.893	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.055	0.020	22.070	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.025	-0.005	24.303	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.019	0.008	17.722	0.021	0.021	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.024	0.015	20.884	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.037	-0.033	21.864	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.021	0.004	21.569	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.076	0.036	17.989	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.019	-0.016	21.038	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.028	-0.011	24.231	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.005	0.011	18.394	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.066	0.028	23.198	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.825	-0.897	23.873	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.073	-0.045	25.816	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.011	-0.011	21.187	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.063	-0.018	25.592	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.048	-0.009	22.381	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.023	-0.005	24.763	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.021	0.015	20.680	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.044	-0.028	19.480	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.007	0.006	18.421	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.012	-0.005	14.882	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.008	0.007	15.351	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.013	-0.014	12.154	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.004	-0.022	15.375	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.080	-0.077	14.740	-0.151	-0.151	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.851	-0.896	14.173	-0.782	-0.782	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.029	-0.019	12.782	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.034	-0.009	13.468	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.002	0.010	13.691	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.067	-0.041	16.461	0.084	0.084	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.040	-0.052	16.299	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.003	0.006	20.973	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.012	0.006	22.591	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.021	-0.007	22.815	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.985	0.984	25.650	0.103	0.103	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.999	1.013	28.187	0.031	0.031	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.021	-0.014	30.452	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.785	0.861	31.180	0.042	0.042	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.005	0.002	36.820	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.016	0.022	39.313	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.968	0.970	42.547	0.030	0.030	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.022	0.006	46.085	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.046	0.021	46.891	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.020	0.015	47.467	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.078	-0.027	50.061	0.002	0.002	0.000	0.000	0.000	0.000

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