FMO DATABASE

FMODB ID: 6626Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-460840.438718
FMO2-HF: Nuclear repulsion	428243.542784
FMO2-HF: Total energy	-32596.895934
FMO2-MP2: Total energy	-32692.633626

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.
-6.018	-0.904	0.754	-2.162	-3.704	0.016

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 : 0.040 / q_NPA : 0.017

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	0.034	0.015	2.763	-3.589	-0.149	0.430	-1.528	-2.342	0.013
4	A	13	VAL	0	-0.032	-0.023	5.836	-0.445	-0.445	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.038	0.023	9.326	0.152	0.152	0.000	0.000	0.000	0.000
6	A	15	HIS	0	0.002	-0.009	11.922	-0.214	-0.214	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.012	0.008	15.569	0.026	0.026	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.986	0.980	18.159	-0.431	-0.431	0.000	0.000	0.000	0.000
9	A	18	ALA	0	0.029	0.033	21.234	0.004	0.004	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.006	-0.004	23.900	0.002	0.002	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.029	0.002	26.629	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.005	0.011	29.974	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.019	0.009	26.952	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.031	0.004	27.868	0.002	0.002	0.000	0.000	0.000	0.000
15	A	24	ILE	0	0.017	0.013	25.680	0.026	0.026	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.013	0.013	21.310	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.989	0.992	23.881	-0.219	-0.219	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.038	-0.015	17.253	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	28	SER	0	0.041	0.008	19.402	0.016	0.016	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.839	0.935	15.432	-0.418	-0.418	0.000	0.000	0.000	0.000
21	A	30	PHE	0	0.054	0.026	13.009	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.941	0.975	7.064	-0.676	-0.676	0.000	0.000	0.000	0.000
23	A	32	VAL	0	0.030	0.015	7.545	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.024	-0.017	4.421	0.126	0.206	-0.001	-0.046	-0.032	0.000
25	A	34	GLY	0	0.040	0.026	2.597	-0.728	0.705	0.322	-0.737	-1.017	0.003
26	A	35	SER	0	0.021	0.014	3.490	0.017	0.178	0.003	0.149	-0.313	0.000
27	A	36	ASP	-1	-0.873	-0.920	5.977	0.489	0.489	0.000	0.000	0.000	0.000
28	A	37	LYS	1	0.951	0.977	8.597	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	38	PHE	0	0.069	0.022	11.466	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.039	0.016	12.929	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.013	-0.015	11.767	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.015	-0.002	12.327	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	42	ILE	0	0.014	0.001	15.040	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.802	-0.886	17.929	0.277	0.277	0.000	0.000	0.000	0.000
35	A	44	PHE	0	-0.025	-0.010	17.083	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.009	-0.008	18.766	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.819	0.910	21.012	-0.292	-0.292	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.845	0.904	18.555	-0.353	-0.353	0.000	0.000	0.000	0.000
39	A	48	GLN	0	-0.083	-0.033	21.722	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.043	-0.036	24.435	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	50	HIS	0	-0.026	0.008	26.701	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.013	0.007	27.101	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.787	-0.890	26.357	0.229	0.229	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.063	-0.043	27.098	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.022	0.017	23.496	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	55	PHE	0	0.031	0.024	24.428	0.010	0.010	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.037	-0.031	18.135	0.018	0.018	0.000	0.000	0.000	0.000
48	A	57	TYR	0	-0.019	-0.016	19.035	0.018	0.018	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.009	-0.008	13.970	0.039	0.039	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.025	-0.007	17.281	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	60	SER	0	0.020	-0.001	17.105	0.092	0.092	0.000	0.000	0.000	0.000
52	A	61	ALA	0	-0.005	0.001	18.696	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	62	PHE	0	-0.001	0.004	20.694	0.007	0.007	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.001	-0.006	23.467	0.004	0.004	0.000	0.000	0.000	0.000
55	A	64	PRO	0	-0.001	-0.003	26.461	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	65	ASN	0	0.055	0.031	29.666	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	66	PRO	0	-0.028	-0.024	32.345	0.000	0.000	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.977	-0.982	34.973	0.081	0.081	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.949	-0.959	33.567	0.147	0.147	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.039	-0.051	36.981	0.001	0.001	0.000	0.000	0.000	0.000
61	A	70	VAL	0	0.048	-0.004	36.255	0.007	0.007	0.000	0.000	0.000	0.000
62	A	71	ILE	0	-0.019	-0.007	36.811	0.008	0.008	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.801	-0.864	36.947	0.121	0.121	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.028	0.018	31.276	0.012	0.012	0.000	0.000	0.000	0.000
65	A	74	TYR	0	-0.051	-0.029	32.821	0.017	0.017	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.010	-0.018	34.396	0.009	0.009	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.058	-0.018	31.718	0.005	0.005	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.043	-0.024	27.385	0.019	0.019	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.019	0.006	29.683	0.013	0.013	0.000	0.000	0.000	0.000
70	A	79	PHE	0	-0.052	-0.038	30.147	0.008	0.008	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.917	-0.961	32.109	0.179	0.179	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.050	0.034	34.532	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.806	0.902	32.627	-0.196	-0.196	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.064	0.031	30.722	0.011	0.011	0.000	0.000	0.000	0.000
75	A	84	VAL	0	-0.057	-0.019	26.916	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.038	0.025	28.409	0.011	0.011	0.000	0.000	0.000	0.000
77	A	86	ASN	0	-0.048	-0.024	24.032	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.023	0.006	25.958	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	88	ALA	0	-0.010	-0.010	22.066	0.010	0.010	0.000	0.000	0.000	0.000
80	A	89	CYS	0	-0.001	0.010	23.597	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	90	SER	0	0.026	0.005	17.884	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	91	MET	0	0.015	0.004	17.509	0.010	0.010	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.040	-0.013	13.417	0.092	0.092	0.000	0.000	0.000	0.000
84	A	93	TRP	0	0.009	0.010	13.696	0.000	0.000	0.000	0.000	0.000	0.000

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