FMO DATABASE

FMODB ID: ZY8YN

Calculation Name: 1WZ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WZ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LVK3

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-461276.515907
FMO2-HF: Nuclear repulsion	428679.489597
FMO2-HF: Total energy	-32597.02631
FMO2-MP2: Total energy	-32692.756152

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:10:GLN)

Summations of interaction energy for fragment #1(A:10:GLN)

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.
-8.667	-3.411	1.261	-2.305	-4.214	0.019

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.022

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	12	ILE	0	0.066	0.043	2.759	-3.146	-0.295	0.406	-1.235	-2.023	0.009
4	A	13	VAL	0	-0.026	-0.017	5.513	-0.671	-0.671	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.044	0.026	9.129	0.190	0.190	0.000	0.000	0.000	0.000
6	A	15	HIS	0	-0.008	-0.019	11.928	-0.245	-0.245	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.015	0.018	15.599	0.038	0.038	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.972	0.970	18.593	-0.469	-0.469	0.000	0.000	0.000	0.000
9	A	18	ALA	0	0.038	0.036	21.396	0.000	0.000	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.004	-0.010	24.324	0.001	0.001	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.038	0.011	26.918	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.020	0.021	30.329	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.023	0.001	27.112	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.026	0.002	28.188	0.006	0.006	0.000	0.000	0.000	0.000
15	A	24	ILE	0	0.015	0.009	25.417	0.030	0.030	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.017	0.020	21.715	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.985	0.998	23.603	-0.258	-0.258	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.042	-0.012	17.457	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	28	SER	0	0.035	-0.004	19.520	0.018	0.018	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.842	0.924	15.825	-0.522	-0.522	0.000	0.000	0.000	0.000
21	A	30	PHE	0	0.053	0.029	13.177	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.891	0.941	6.414	-1.122	-1.122	0.000	0.000	0.000	0.000
23	A	32	VAL	0	0.011	0.027	7.396	-0.160	-0.160	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.008	-0.028	4.325	0.135	0.233	-0.001	-0.060	-0.037	0.000
25	A	34	GLY	0	0.009	0.014	2.485	-1.428	0.863	0.850	-1.365	-1.776	0.010
26	A	35	SER	0	0.026	0.013	3.352	-1.106	-1.090	0.006	0.355	-0.378	0.000
27	A	36	ASP	-1	-0.835	-0.896	5.675	0.572	0.572	0.000	0.000	0.000	0.000
28	A	37	LYS	1	0.917	0.952	8.356	-0.466	-0.466	0.000	0.000	0.000	0.000
29	A	38	PHE	0	0.063	0.026	11.355	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.056	0.026	13.112	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	40	ASN	0	0.008	-0.006	11.603	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.020	-0.006	12.545	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	42	ILE	0	0.016	0.008	15.272	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.795	-0.883	18.179	0.332	0.332	0.000	0.000	0.000	0.000
35	A	44	PHE	0	-0.028	-0.010	17.168	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	45	LEU	0	-0.001	-0.011	18.885	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.805	0.892	21.186	-0.332	-0.332	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.854	0.905	18.812	-0.417	-0.417	0.000	0.000	0.000	0.000
39	A	48	GLN	0	-0.064	-0.028	21.749	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.061	-0.038	24.469	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	50	HIS	0	-0.031	-0.002	26.820	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.030	0.016	27.280	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.787	-0.892	26.520	0.262	0.262	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.046	-0.028	26.914	0.003	0.003	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.028	0.012	23.707	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	55	PHE	0	0.036	0.022	24.641	0.014	0.014	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.042	-0.024	18.293	0.025	0.025	0.000	0.000	0.000	0.000
48	A	57	TYR	0	-0.024	-0.013	19.004	0.004	0.004	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.021	-0.017	13.984	0.058	0.058	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.020	-0.006	17.278	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	60	SER	0	0.013	-0.003	17.183	0.086	0.086	0.000	0.000	0.000	0.000
52	A	61	ALA	0	-0.002	0.001	19.068	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	62	PHE	0	-0.009	0.001	21.044	0.003	0.003	0.000	0.000	0.000	0.000
54	A	63	SER	0	0.012	0.002	23.861	0.008	0.008	0.000	0.000	0.000	0.000
55	A	64	PRO	0	0.006	-0.001	27.049	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	65	ASN	0	0.007	0.000	30.198	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	66	PRO	0	-0.055	-0.037	32.826	0.001	0.001	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.897	-0.932	35.472	0.080	0.080	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.932	-0.958	33.496	0.147	0.147	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.045	-0.054	37.213	0.003	0.003	0.000	0.000	0.000	0.000
61	A	70	VAL	0	0.047	0.000	36.464	0.008	0.008	0.000	0.000	0.000	0.000
62	A	71	ILE	0	-0.012	0.001	37.004	0.009	0.009	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.801	-0.865	37.427	0.122	0.122	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.022	0.013	31.697	0.013	0.013	0.000	0.000	0.000	0.000
65	A	74	TYR	0	-0.057	-0.033	33.067	0.018	0.018	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.033	-0.031	34.633	0.011	0.011	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.067	-0.022	31.833	0.005	0.005	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.041	-0.020	27.981	0.020	0.020	0.000	0.000	0.000	0.000
69	A	78	GLY	0	0.005	0.014	29.933	0.012	0.012	0.000	0.000	0.000	0.000
70	A	79	PHE	0	-0.059	-0.043	30.395	0.011	0.011	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.911	-0.952	32.400	0.194	0.194	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.058	0.045	34.710	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.799	0.886	32.938	-0.210	-0.210	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.063	0.029	30.952	0.008	0.008	0.000	0.000	0.000	0.000
75	A	84	VAL	0	-0.047	-0.018	26.836	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.027	0.018	27.976	0.016	0.016	0.000	0.000	0.000	0.000
77	A	86	ASN	0	-0.036	-0.020	24.311	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.004	0.005	26.162	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.003	-0.002	22.509	0.012	0.012	0.000	0.000	0.000	0.000
80	A	89	CYS	0	0.001	0.001	24.331	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	90	SER	0	0.006	0.000	18.432	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	91	MET	0	0.011	0.010	17.913	0.015	0.015	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.011	-0.004	14.118	0.085	0.085	0.000	0.000	0.000	0.000
84	A	93	TRP	0	-0.015	0.001	13.809	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)